
     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -5.5924    0.2696   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    0.3968   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    0.6241   -0.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7003   -0.7503    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -1.2606    1.5293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6158    0.0791    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    0.4965    0.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8533    0.2514   -0.8531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8914   -1.2774   -0.8716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -1.8766    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.6200   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.9850   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -0.9076   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    0.1186    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.8367    0.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.2878    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -0.8325   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.6254   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -1.2305   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798   -0.1246    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    0.6353    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -1.9645   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    2.0043    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    2.7237   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    2.6741    1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    4.0570    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
  7 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (1) 
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC

>  <name>  (1) 
10-Hydroxycoronaridine

>  <InChI>  (1) 
InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/t12-,13+,19+,21-/m1/s1

>  <rotatable bonds>  (1) 
2

>  <HBD>  (1) 
2

>  <HBA>  (1) 
4

>  <molwt>  (1) 
354.1943426919999

>  <pubchem cid>  (1) 
156852

>  <species>  (1) 
T. alba;T. arborea;T. bufalina;T. crassa;T. divaricata;T. inconspicua;T. penduliflora;T. ventricosa

>  <references>  (1) 
31302343;35052998;27448833;27448833;10763593;33459049;17191876;36675001

>  <activities>  (1) 
Antiaddictive;Antileishmanial;Antimicrobial;Cytotoxicity;Estrogenic;Inhibitory

$$$$

     RDKit          3D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -5.0137    1.5059   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    1.8858    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.9814    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    1.1997    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.4832    0.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9562   -0.1188   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.4568   -1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744   -2.3430   -1.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.4425   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.4505    0.8529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8253    1.0889    1.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    1.5567    1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    0.4146    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.5282    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -0.0754    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -0.1582    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    0.1691    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949   -0.0277   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    0.2873   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -0.5518   -1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -0.8792   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -0.6828   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -0.8912   -1.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  5  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 11  4  1  0
 15 13  1  0
 23 14  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (2) 
C/C=C(C1)\[C@](CCO)([H])C[C@@](N1CC2)([H])C3=C2C4=CC(O)=CC=C4N3

>  <name>  (2) 
10-Hydroxygeissoschizol

>  <InChI>  (2) 
InChI=1S/C19H24N2O2/c1-2-12-11-21-7-5-15-16-10-14(23)3-4-17(16)20-19(15)18(21)9-13(12)6-8-22/h2-4,10,13,18,20,22-23H,5-9,11H2,1H3/b12-2-/t13-,18-/m0/s1

>  <rotatable bonds>  (2) 
2

>  <HBD>  (2) 
3

>  <HBA>  (2) 
3

>  <molwt>  (2) 
312.18377800800005

>  <pubchem cid>  (2) 
134716639

>  <species>  (2) 
T. bufalina

>  <references>  (2) 
31302343

>  <activities>  (2) 
Inhibitory

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.9375   -0.3099    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.2344    1.4435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1003    0.6386   -0.1549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2542   -0.7798   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -0.5349   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0940   -1.0461   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.6821   -0.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4558    0.7470    0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2267    1.3422   -1.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.0382   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    2.2759   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.6145   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.6231   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -0.3126   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -0.9681    0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -0.4467    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.5848   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    1.3087   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    1.0635    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    0.0611    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.6745    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    1.7675   -0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -1.7581    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -2.8536    0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.7741    2.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -2.8156    2.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    1.6564    1.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
  7 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  2 27  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (3) 
C[C@@H]([C@@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC)O

>  <name>  (3) 
10-Hydroxyheyneanine

>  <InChI>  (3) 
InChI=1S/C21H26N2O4/c1-11(24)15-7-12-9-21(20(26)27-2)18-14(5-6-23(10-12)19(15)21)16-8-13(25)3-4-17(16)22-18/h3-4,8,11-12,15,19,22,24-25H,5-7,9-10H2,1-2H3/t11-,12+,15-,19-,21+/m0/s1

>  <rotatable bonds>  (3) 
2

>  <HBD>  (3) 
3

>  <HBA>  (3) 
5

>  <molwt>  (3) 
370.1892573119999

>  <pubchem cid>  (3) 
157114

>  <species>  (3) 
T. bufalina

>  <references>  (3) 
31302343

>  <activities>  (3) 
Inhibitory

$$$$

     RDKit          3D

 22 26  0  0  0  0  0  0  0  0999 V2000
    4.8510    1.5016    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    0.0429    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    0.1115   -0.6368 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3267   -1.4606   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -1.6200   -1.5181 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7439   -0.1781   -2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    1.0403   -1.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2004    0.6363    0.1908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5448   -0.6649    0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.4302    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    0.7335    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.6044    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    0.7236   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.5269   -1.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.2727   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.0011   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -0.2166   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -0.1760    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -0.4003    1.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.0959    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    0.3149    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.4590   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  9 22  1  0
  8  3  1  0
 22  5  1  0
  7 13  1  1
 21 12  1  0
 21 15  1  0
M  END
>  <canonical_smiles>  (4) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@@](CCC4=C3NC5=CC=C(O)C=C45)C2

>  <name>  (4) 
10-Hydroxyibogamine

>  <InChI>  (4) 
InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16+,19+/m1/s1

>  <rotatable bonds>  (4) 
1

>  <HBD>  (4) 
2

>  <HBA>  (4) 
2

>  <molwt>  (4) 
296.18886338799996

>  <pubchem cid>  (4) 
None

>  <species>  (4) 
T. ventricosa

>  <references>  (4) 
33459049

>  <activities>  (4) 
Antileishmanial;Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.9186    0.9394   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.1216   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.1428   -0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2367   -0.4659    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -1.6788    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.6924    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -2.4067    0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.1948   -0.6118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3465   -0.6886   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -1.6098   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -0.8817   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.4715   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.4468   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    1.1192    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -0.2063    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -0.5295    0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -1.8845    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.1617   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    0.5216   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.5635   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    2.9478   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    3.3848   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    4.7574   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    3.8159    0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.2141   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -3.0731   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -3.4437   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 20 25  2  0
 10 26  1  0
 26 27  1  0
  8  3  1  0
 25  3  1  0
 27  7  1  0
 19  9  1  0
 18 11  1  0
M  END
>  <canonical_smiles>  (5) 
CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=CC(OC)=C5)N4C(C(OC)=O)=C2)CC3

>  <name>  (5) 
10-Methoxy-14,15-didehydroapovincanmine

>  <InChI>  (5) 
InChI=1S/C22H24N2O3/c1-4-22-9-5-10-23-11-8-15-16-12-14(26-2)6-7-17(16)24(19(15)20(22)23)18(13-22)21(25)27-3/h5-7,9,12-13,20H,4,8,10-11H2,1-3H3/t20-,22+/m1/s1

>  <rotatable bonds>  (5) 
3

>  <HBD>  (5) 
0

>  <HBA>  (5) 
5

>  <molwt>  (5) 
364.1786926279999

>  <pubchem cid>  (5) 
None

>  <species>  (5) 
T. bovina

>  <references>  (5) 
34218044

>  <activities>  (5) 
Hypoglycemic

$$$$

     RDKit          2D

 25 30  0  0  0  0  0  0  0  0999 V2000
    2.7952   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -4.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -8.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -5.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -9.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
  6 25  1  1
  9  3  1  0
 22  3  1  0
 21  5  1  6
 24  8  1  0
 20 10  1  0
 19 12  1  0
M  END
>  <canonical_smiles>  (6) 
CC[C@@]12[C@H](O3)[C@H](CN4[C@]1([H])C5=C(C6=C(C=CC(OC)=C6)N5[C@]3(C2)[H])CC4)O

>  <name>  (6) 
10-Methoxy-14α-hydroxymeloyunine

>  <InChI>  (6) 
InChI=1S/C20H24N2O3/c1-3-20-9-16-22-14-5-4-11(24-2)8-13(14)12-6-7-21(18(20)17(12)22)10-15(23)19(20)25-16/h4-5,8,15-16,18-19,23H,3,6-7,9-10H2,1-2H3/t15-,16+,18+,19+,20-/m0/s1

>  <rotatable bonds>  (6) 
2

>  <HBD>  (6) 
1

>  <HBA>  (6) 
5

>  <molwt>  (6) 
340.17869262799996

>  <pubchem cid>  (6) 
None

>  <species>  (6) 
T. bovina

>  <references>  (6) 
34218044

>  <activities>  (6) 
Hypoglycemic

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -2.2521    1.6342    2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.5456    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    0.7911    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    0.7108   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.0411   -1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    0.5715   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.0197   -1.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7187    0.1051    0.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2041   -1.3869    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.2939    0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3772   -1.3107    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.9273   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -0.0933   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -0.0317    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    0.7405    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    1.4492    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    1.4091   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    2.1238   -1.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    2.9149   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    0.6299   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.7890    1.5029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.9109    2.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.2879   -2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -1.5117   -1.7675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9474   -2.6012   -0.8200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -3.6187   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    2.1591    1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  1  0
 12 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
  2 27  2  0
  8  3  1  0
 24  7  1  0
 25 10  1  0
 21 11  1  0
 20 13  1  0
M  END
>  <canonical_smiles>  (7) 
CC(C1=COC[C@@]2([H])[C@]1([H])C[C@]3([H])C4=C(C5=C(C=CC(OC)=C5)N4C)C[C@@]2([H])N3C)=O

>  <name>  (7) 
10-Methoxyalstonerine

>  <InChI>  (7) 
InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-14(17)8-21-22-16(9-20(18)23(21)2)15-7-13(26-4)5-6-19(15)24(22)3/h5-7,10,14,18,20-21H,8-9,11H2,1-4H3/t14-,18+,20-,21-/m1/s1

>  <rotatable bonds>  (7) 
2

>  <HBD>  (7) 
0

>  <HBA>  (7) 
5

>  <molwt>  (7) 
366.194342692

>  <pubchem cid>  (7) 
101548612

>  <species>  (7) 
T. dichotoma

>  <references>  (7) 
22350216

>  <activities>  (7) 
Vasorelaxant

$$$$

     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  1
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (8) 
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC

>  <name>  (8) 
10-Methoxyibogamine

>  <InChI>  (8) 
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1

>  <rotatable bonds>  (8) 
2

>  <HBD>  (8) 
1

>  <HBA>  (8) 
2

>  <molwt>  (8) 
310.20451345199996

>  <pubchem cid>  (8) 
442108

>  <species>  (8) 
T. calcarea;T. catharinensis

>  <references>  (8) 
12713407;24660464

>  <activities>  (8) 
Antioxidant;Cytotoxicity

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.6610   -0.3796    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.4459    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.1982   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -2.1123   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -2.3100   -1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -3.0201   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -1.9874    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -0.7343   -0.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0295   -1.0246   -1.8207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2305    0.0107   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    0.2365   -0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2616    0.9482    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.5061    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.2763    0.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    0.5326    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.5977   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -1.4119   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -1.1110   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    0.0332   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    0.8195    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    1.9787    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306    2.0818    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    2.6708    1.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    2.5724    0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    3.6660    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 11  3  1  0
  9  5  1  0
 13  8  1  0
 16  8  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (9) 
C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC

>  <name>  (9) 
12-Hydroxyakuammicine

>  <InChI>  (9) 
InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3-/t12-,15-,20+/m0/s1

>  <rotatable bonds>  (9) 
1

>  <HBD>  (9) 
2

>  <HBA>  (9) 
5

>  <molwt>  (9) 
338.1630425639999

>  <pubchem cid>  (9) 
6875257

>  <species>  (9) 
T. chippii

>  <references>  (9) 
4031898

>  <activities>  (9) 
Antimicrobial

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.1426    2.5827    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    1.7398    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    1.0109    0.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8922    2.0397    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.4223    0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2299    2.2298   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    2.9250   -0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    3.6785   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    2.3127   -1.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    1.5180    1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.0504   -0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.9455   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.9953    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    0.1432    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    0.0667    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656   -2.1605    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -3.3107   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -3.2745   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -2.1293   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -1.7708   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -0.4982   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    0.3416   -0.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0810   -0.8218   -0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -0.7527    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -0.9889    1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.0001    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -1.8288   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -2.5843   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  1
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23 27  1  0
 27 28  1  0
 22  3  1  0
 26  3  1  0
 21 11  1  0
 19 12  1  0
 28 20  1  0
M  END
>  <canonical_smiles>  (10) 
CC[C@]12C[C@@](C(OC)=O)(O)N3C4=C(OC)C=CC=C4C5=C3[C@@]1([H])N(CC=C2)CC5

>  <name>  (10) 
12-Methoxy-17,18-dehydrovincamine

>  <InChI>  (10) 
InChI=1S/C22H26N2O4/c1-4-21-10-6-11-23-12-9-15-14-7-5-8-16(27-2)17(14)24(18(15)19(21)23)22(26,13-21)20(25)28-3/h5-8,10,19,26H,4,9,11-13H2,1-3H3/t19-,21+,22+/m1/s1

>  <rotatable bonds>  (10) 
3

>  <HBD>  (10) 
1

>  <HBA>  (10) 
6

>  <molwt>  (10) 
382.189257312

>  <pubchem cid>  (10) 
None

>  <species>  (10) 
T. psorocarpa

>  <references>  (10) 
17396949;17405098

>  <activities>  (10) 


$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.7009   -0.9566   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.5433   -1.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.4249   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -0.6311    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -1.0512   -0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -1.2671   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376   -0.4276    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.0113    2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.1995    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -0.0081    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.1160    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -0.2197   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -0.1420   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.2073   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -0.6706   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.2436   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.4473   -1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.0039   -2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -1.2240   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.1560   -1.0230 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.2513    2.1068   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.0388    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    0.2686    0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6922    1.2769    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    2.1340    1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -0.5239    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -1.2945    1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -2.0911    3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -0.5204    2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    0.5169    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 22 30  1  0
 10  3  1  0
 12  2  1  0
 30 11  1  0
 20 17  1  0
 23 15  1  0
M  CHG  1  20   1
M  END
>  <canonical_smiles>  (11) 
CN2C1=C(OC)C=CC=C1C3=C2C(CC5\C(C4)=C/C)[N+]4(C)C([C@@](CO)5[C@](OC)=O)C3

>  <name>  (11) 
12-Methoxy-4-methylvoachalotine

>  <InChI>  (11) 
InChI=1S/C24H31N2O4/c1-6-14-12-26(3)18-11-17(14)24(13-27,23(28)30-5)20(26)10-16-15-8-7-9-19(29-4)22(15)25(2)21(16)18/h6-9,17-18,20,27H,10-13H2,1-5H3/q+1/b14-6-/t17?,18?,20?,24-,26?/m1/s1

>  <rotatable bonds>  (11) 
3

>  <HBD>  (11) 
1

>  <HBA>  (11) 
5

>  <molwt>  (11) 
411.22783389208996

>  <pubchem cid>  (11) 
None

>  <species>  (11) 
T. catharinensis;T. macrocarpa

>  <references>  (11) 
10909261;31140017

>  <activities>  (11) 
Anticrotalic;Antimalarial;Antiophidian;Cytotoxicity;Lethal;Myotoxicity

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -3.8078    3.4927    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    2.6379   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    1.5052   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.6016   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.1194   -1.0468 N   0  0  1  0  0  4  0  0  0  0  0  0
   -0.2160    1.3477   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9612    1.1896    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    1.0181    0.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5563   -0.5485    0.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1511   -1.0593   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2559   -0.8645    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -0.4945    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.6078    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.9209   -0.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.0347    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -0.9303    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -1.9747    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -2.1593    1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -1.2524    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -0.1875    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    0.7431   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    0.5530   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    2.0178   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -1.2564    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -2.6073    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.8909   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -0.1265   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -2.1820   -0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -2.5787   -1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -0.3217   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
  9 24  1  1
 24 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  5 30  1  6
  8  3  1  0
 10  5  1  0
  6 13  1  1
 16 12  1  0
 20 15  1  0
M  CHG  1   5   1
M  END
>  <canonical_smiles>  (12) 
C/C=C\1/C[N@+]2([C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3N(C5=C4C=CC=C5OC)C)(CO)C(=O)OC)C

>  <name>  (12) 
12-Methoxy-Nb-methylvoachalotine

>  <InChI>  (12) 
InChI=1S/C24H31N2O4/c1-6-14-12-26(3)18-11-17(14)24(13-27,23(28)30-5)20(26)10-16-15-8-7-9-19(29-4)22(15)25(2)21(16)18/h6-9,17-18,20,27H,10-13H2,1-5H3/q+1/b14-6-/t17-,18-,20-,24+,26-/m0/s1

>  <rotatable bonds>  (12) 
3

>  <HBD>  (12) 
1

>  <HBA>  (12) 
5

>  <molwt>  (12) 
411.2278338920899

>  <pubchem cid>  (12) 
165416282

>  <species>  (12) 
T. catharinensis;T. corymbosa

>  <references>  (12) 
21892126;30599414;12809725;23983637

>  <activities>  (12) 
Analgesic;Anticholinesterasic;Anticrotalic;Antiinflammatory;Antileishmanial;Antimycobacterial;Antioxidant;Antitumor;Antitumoral;Cytotoxicity;Scavenging;Trypanocidal

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.2708    0.5912    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    1.1964    1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.3944    0.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1074    0.5444    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2715    0.2076   -1.4292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5199   -0.9812   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.3654   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -0.9535    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -1.0342    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.2743   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    0.7261   -1.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    0.0967   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -1.1620   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.7448   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.6862    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.2634    1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.0461    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.3508   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.2134   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.2046   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    0.4988   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.3708    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    0.6792    1.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    1.1196    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  3  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 18 14  1  0
 22 17  1  0
 11  7  1  0
  4  6  1  1
 15  9  1  0
M  END
>  <canonical_smiles>  (13) 
CC[C@]([C@H]4[C@H](O4)C3)(CC5)CN3CCC1=C5NC2=C1C=CC=C2OC

>  <name>  (13) 
12-Methoxy-voaphylline

>  <InChI>  (13) 
InChI=1S/C20H26N2O2/c1-3-20-9-7-15-13(8-10-22(12-20)11-17-19(20)24-17)14-5-4-6-16(23-2)18(14)21-15/h4-6,17,19,21H,3,7-12H2,1-2H3/t17-,19-,20+/m1/s1

>  <rotatable bonds>  (13) 
2

>  <HBD>  (13) 
1

>  <HBA>  (13) 
3

>  <molwt>  (13) 
326.19942807199993

>  <pubchem cid>  (13) 
None

>  <species>  (13) 
T. bufalina;T. dichotoma

>  <references>  (13) 
6484030;17405059;30411487

>  <activities>  (13) 
Convulsive;Cytotoxicity;Spasmolytic

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.8138   -1.1802   -1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.7085   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    0.5597   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    1.3072   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    2.6294   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    1.0470   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.2290   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    0.4055   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.7144   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.6356   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -2.9420   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -2.8854   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -2.1843   -0.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -0.8476   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -0.3992    1.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5994   -1.3721    1.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -2.6507    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -2.9958    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -0.5735    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.1270    3.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.0086    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    1.4739    0.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0813    2.4395    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273    3.7677    0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    4.6829    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.0636    2.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    2.1767   -0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -1.0366   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -1.5379   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 15 19  1  1
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 22 27  1  6
  7 28  1  0
 28 29  2  0
 29  2  1  0
 28 10  1  0
 14  9  1  0
 22  8  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (14) 
OC1=C(OC)C=C(N4C3=C2CCN5C3[C@](C=CC5)(CC)C[C@@]([C@](OC)=O)4O)C2=C1

>  <name>  (14) 
14,15-Didehydro-10-hydroxy11-methoxy-16-epivincamine

>  <InChI>  (14) 
InChI=1S/C22H26N2O5/c1-4-21-7-5-8-23-9-6-13-14-10-16(25)17(28-2)11-15(14)24(18(13)19(21)23)22(27,12-21)20(26)29-3/h5,7,10-11,19,25,27H,4,6,8-9,12H2,1-3H3/t19?,21-,22+/m0/s1

>  <rotatable bonds>  (14) 
3

>  <HBD>  (14) 
2

>  <HBA>  (14) 
7

>  <molwt>  (14) 
398.1841719319999

>  <pubchem cid>  (14) 
None

>  <species>  (14) 
T. bufalina

>  <references>  (14) 
31302343

>  <activities>  (14) 
Inhibitory

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.3108    1.9121    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.8373    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.5829    0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8402    1.8668   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.7035   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1837    2.4530   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    3.5451   -1.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    4.3046   -2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    2.1294   -2.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    2.3101    1.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.3032   -0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.3192    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.1758    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -0.6264    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -0.0961    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    1.2994    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.9789    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331   -2.8298    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.5053    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -1.6821   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -1.8989   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.6735   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -0.4045   -0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8055   -1.7044   -0.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -1.5689    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.1734    1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0096    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -2.8265   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -3.1449   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  1
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  1  0
 23  3  1  0
 27  3  1  0
 22 11  1  0
 20 12  1  0
 29 21  1  0
M  END
>  <canonical_smiles>  (15) 
CC[C@]12C[C@@](C(OC)=O)(O)N3C4=CC(OC)=C(O)C=C4C5=C3[C@@]1([H])N(CC=C2)CC5

>  <name>  (15) 
14,15-Didehydro-10-hydroxy-11-methoxyvincamine

>  <InChI>  (15) 
InChI=1S/C22H26N2O5/c1-4-21-7-5-8-23-9-6-13-14-10-16(25)17(28-2)11-15(14)24(18(13)19(21)23)22(27,12-21)20(26)29-3/h5,7,10-11,19,25,27H,4,6,8-9,12H2,1-3H3/t19-,21+,22+/m1/s1

>  <rotatable bonds>  (15) 
3

>  <HBD>  (15) 
2

>  <HBA>  (15) 
7

>  <molwt>  (15) 
398.184171932

>  <pubchem cid>  (15) 
16104888

>  <species>  (15) 
T. bovina;T. corymbose

>  <references>  (15) 
19217125;19217125;34218044

>  <activities>  (15) 
Biological;Hypoglycemic

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.0233    3.8156    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    2.6407   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.4469    0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0441    1.2692    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148    0.5916    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    0.0463    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -0.6743    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.2612   -0.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5257   -0.5997   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.9448   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -2.3745   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.5987   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.6973   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -2.5673   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -1.3462   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.2420   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -0.1616   -0.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    1.1662    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    1.6853    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    3.0448    0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    3.6539    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.1612   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.9023    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -2.6973   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.7815   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 18 23  2  0
 10 24  1  0
 24 25  1  0
  8  3  1  0
 23  3  1  0
 25  7  1  0
 17  9  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (16) 
CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=CC=CC=C5N4C(C(OC)=O)=C2)CC3

>  <name>  (16) 
14,15-Didehydroapovincanmine

>  <InChI>  (16) 
InChI=1S/C21H22N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-8,10,13,19H,3,9,11-12H2,1-2H3/t19-,21+/m1/s1

>  <rotatable bonds>  (16) 
2

>  <HBD>  (16) 
0

>  <HBA>  (16) 
4

>  <molwt>  (16) 
334.16812794399993

>  <pubchem cid>  (16) 
None

>  <species>  (16) 
T. bovina

>  <references>  (16) 
34218044

>  <activities>  (16) 
Hypoglycemic

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -4.1007   -0.4637    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -0.6977    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.6274    0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1068   -0.8798   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9177   -2.3854   -0.7699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -2.8732   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -2.6519   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.2914   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -0.5399   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.6083    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.5206    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8995    2.2664   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    3.6567   -0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    4.3553   -2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.6487   -1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    0.7963    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.5083    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    0.6508    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.5463   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -0.7484    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.2326    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    1.4173    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    1.6354    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.6164    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.8986    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -3.0766   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 11 17  1  1
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 16  3  1  0
  9  4  1  0
 26  5  1  0
 19  8  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (17) 
CC[C@]1([C@]2([H])N3CCC4=C2N([C@@](C(OC)=O)(C1)O)C5=C4C=CC=C5)C=CC3[H]

>  <name>  (17) 
14,15-Didehydrovincanmine

>  <InChI>  (17) 
InChI=1S/C21H24N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-8,10,18,25H,3,9,11-13H2,1-2H3/t18-,20+,21+/m1/s1

>  <rotatable bonds>  (17) 
2

>  <HBD>  (17) 
1

>  <HBA>  (17) 
5

>  <molwt>  (17) 
352.178692628

>  <pubchem cid>  (17) 
None

>  <species>  (17) 
T. bovina

>  <references>  (17) 
34218044

>  <activities>  (17) 
Hypoglycemic

$$$$

     RDKit          3D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.9162    1.3815    2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.0078    2.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.0395    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2111    0.3451    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2034    0.8037   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.0770   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -0.9544   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -2.0093   -1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -2.1862   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -2.3004    0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -1.2523    1.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6989   -0.7584    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.7044    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -1.0156   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    0.2688   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    1.0977   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    0.7235   -1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145   -0.5513   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -1.4300   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.3545    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    1.3673    0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2092    2.6942   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    3.3105   -1.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    4.6147   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    3.4203    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    1.2768    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -3.0791    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -3.3876    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  2  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 22 25  2  0
 21 26  1  0
 13 27  1  0
 27 28  1  0
 11  3  1  0
 26  3  1  0
 21  5  1  0
 28 10  1  0
 20 12  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (18) 
CC[C@@]12[C@H](O3)C(C=O)=CN4[C@]1([H])C5=C(C6=C(C=CC=C6)N5[C@@]3(C(OC)=O)C2)CC4

>  <name>  (18) 
14-Formylcriocerine

>  <InChI>  (18) 
InChI=1S/C22H22N2O4/c1-3-21-12-22(20(26)27-2)24-16-7-5-4-6-14(16)15-8-9-23(18(21)17(15)24)10-13(11-25)19(21)28-22/h4-7,10-11,18-19H,3,8-9,12H2,1-2H3/t18-,19-,21+,22+/m1/s1

>  <rotatable bonds>  (18) 
3

>  <HBD>  (18) 
0

>  <HBA>  (18) 
6

>  <molwt>  (18) 
378.15795718399994

>  <pubchem cid>  (18) 
None

>  <species>  (18) 
T. bovina

>  <references>  (18) 
34218044

>  <activities>  (18) 
Hypoglycemic

$$$$

     RDKit          3D

 50 62  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  6
  3  4  1  0
  5  4  1  1
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  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
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 13 14  1  0
 14 15  1  0
 15 16  1  6
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 17 18  1  0
 14 19  1  6
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 25 26  1  0
 26 27  1  0
 27 28  2  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  1
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 41 44  1  0
  3 45  1  0
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 49  3  1  0
 44  5  1  0
 15  7  1  0
 13  9  1  1
 25 12  1  0
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 18 14  1  0
 32 27  1  0
 44 34  1  6
 40 35  1  0
 45 41  1  0
 46 43  1  0
 50 48  1  0
M  END
>  <canonical_smiles>  (19) 
CC[C@]1(C[C@@]2([H])C[C@@]3(CN4CC[C@@]56[C@@H]4[C@@]7([C@H]3OCC7)CC(C(OC)=O)=C5NC8=CC=CC=C86)CN9C%10=CC=CC=C%10[C@@]%11(CC%12)[C@]29[H])[C@@H]%11N%12C[C@@H]%13[C@H]1O%13

>  <name>  (19) 
14-Isovoafoline

>  <InChI>  (19) 
InChI=1S/C42H48N4O4/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30-33(39)50-30)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(47)48-2)20-40(36(41)45)14-17-49-37(38)40/h4-11,24,30,32-33,35-37,43H,3,12-23H2,1-2H3/t24-,30-,32+,33-,35+,36+,37+,38-,39-,40+,41+,42+/m1/s1

>  <rotatable bonds>  (19) 
2

>  <HBD>  (19) 
1

>  <HBA>  (19) 
8

>  <molwt>  (19) 
672.367556016

>  <pubchem cid>  (19) 
None

>  <species>  (19) 
T. pachysiphon

>  <references>  (19) 
33112136

>  <activities>  (19) 
Cytotoxicity

$$$$

     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
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 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 14  1  0
 10  4  1  0
 17  6  1  0
M  END
>  <canonical_smiles>  (20) 
CCC[C@@]3(CN4CC(O)C3O)CCC2=C(CC4)C1=C(N2)C=CC=C1

>  <name>  (20) 
14R,15S Voaphyllinediol

>  <InChI>  (20) 
InChI=1S/C20H28N2O2/c1-2-9-20-10-7-17-15(14-5-3-4-6-16(14)21-17)8-11-22(13-20)12-18(23)19(20)24/h3-6,18-19,21,23-24H,2,7-13H2,1H3/t18?,19?,20-/m0/s1

>  <rotatable bonds>  (20) 
2

>  <HBD>  (20) 
3

>  <HBA>  (20) 
3

>  <molwt>  (20) 
328.215078136

>  <pubchem cid>  (20) 
None

>  <species>  (20) 
T. chippii

>  <references>  (20) 
4031898

>  <activities>  (20) 
Antimicrobial

$$$$

     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  6
  8 10  1  0
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  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
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 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 14  1  0
 10  4  1  0
 17  6  1  0
M  END
>  <canonical_smiles>  (21) 
CCC[C@@]3(CN4C[C@H](O)C3O)CCC2=C(CC4)C1=C(N2)C=CC=C1

>  <name>  (21) 
14S,15S Voaphyllinediol

>  <InChI>  (21) 
InChI=1S/C20H28N2O2/c1-2-9-20-10-7-17-15(14-5-3-4-6-16(14)21-17)8-11-22(13-20)12-18(23)19(20)24/h3-6,18-19,21,23-24H,2,7-13H2,1H3/t18-,19?,20-/m0/s1

>  <rotatable bonds>  (21) 
2

>  <HBD>  (21) 
3

>  <HBA>  (21) 
3

>  <molwt>  (21) 
328.215078136

>  <pubchem cid>  (21) 
None

>  <species>  (21) 
T. chippii

>  <references>  (21) 
4031898

>  <activities>  (21) 
Antimicrobial

$$$$

     RDKit          2D

 23 28  0  0  0  0  0  0  0  0999 V2000
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   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -9.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
  6 23  1  1
  9  3  1  0
 20  3  1  0
 19  5  1  6
 22  8  1  0
 18 10  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (22) 
CC[C@@]12[C@H](O3)[C@H](CN4[C@]1([H])C5=C(C6=C(C=CC=C6)N5[C@@]3([H])C2)CC4)O

>  <name>  (22) 
14α-Hydroxymeloyunine

>  <InChI>  (22) 
InChI=1S/C19H22N2O2/c1-2-19-9-15-21-13-6-4-3-5-11(13)12-7-8-20(17(19)16(12)21)10-14(22)18(19)23-15/h3-6,14-15,17-18,22H,2,7-10H2,1H3/t14-,15+,17+,18+,19-/m0/s1

>  <rotatable bonds>  (22) 
1

>  <HBD>  (22) 
1

>  <HBA>  (22) 
4

>  <molwt>  (22) 
310.16812794399993

>  <pubchem cid>  (22) 
None

>  <species>  (22) 
T. bovina

>  <references>  (22) 
34218044

>  <activities>  (22) 
Hypoglycemic

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    3.4318   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    2.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2686    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  2  1  0
 18  7  1  0
 18  4  1  0
 17 21  1  1
 24 14  1  0
M  END
>  <canonical_smiles>  (23) 
OC1=CC3=C(NC2=C(C(OC)=O)C[C@@]5(CC)[C@H]4[C@@]23CCN4[C@H]([H])C[C@H]5OC)C=C1OC

>  <name>  (23) 
15-O-Methyljerantinine E

>  <InChI>  (23) 
InChI=1S/C23H30N2O5/c1-5-22-12-13(20(27)30-4)19-23(7-9-25(21(22)23)8-6-18(22)29-3)14-10-16(26)17(28-2)11-15(14)24-19/h10-11,18,21,24,26H,5-9,12H2,1-4H3/t18-,21+,22-,23-/m1/s1

>  <rotatable bonds>  (23) 
4

>  <HBD>  (23) 
2

>  <HBA>  (23) 
7

>  <molwt>  (23) 
414.21547205999997

>  <pubchem cid>  (23) 
None

>  <species>  (23) 
T.  bovina

>  <references>  (23) 
37336417

>  <activities>  (23) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 48 56  0  0  0  0  0  0  0  0999 V2000
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    3.1343    0.0011    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.6815   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -0.5184   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584   -1.6547   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -1.6170   -1.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.5364   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -2.2693   -1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4804   -3.8052   -3.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.9593   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1155   -0.7628    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -1.3923    1.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9184    0.2052   -0.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9844    0.5043    1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.2173    2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.2250    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    0.3158    3.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.1945    3.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614    1.9047    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    1.2638    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.5533   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.6806   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    1.3085   -2.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    2.5695   -2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    3.6264   -2.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    4.8578   -2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    5.0348   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    3.9529   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    2.7608   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.2566   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.5194   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028    1.4921    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073    2.7024    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 20 19  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 29 34  1  0
 28 35  1  1
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 19 45  1  0
 45 46  2  0
  2 47  1  1
 47 48  1  0
  6  1  1  0
  1 11  1  6
 12  4  1  0
 46  9  1  0
 46 14  1  0
 37 20  1  0
 31 22  1  0
 44 36  1  0
 44 39  1  0
M  END
>  <canonical_smiles>  (24) 
[H][C@@]12[C@H](C[C@H]3C[N@@]1CCC4=C(C2C3)NC5=CC(OC)=C([C@]6(C[C@@H]7[C@H](C(OC)=O)[C@@H](N(C/C7=C/C)C)CC8=C6NC9=CC=CC=C89)[H])C=C45)CC

>  <name>  (24) 
16-Decarbomethoxyconodurine

>  <InChI>  (24) 
InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-17-29(36(47-4)19-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23+,27+,30-,32?,35+,37+,40+/m1/s1

>  <rotatable bonds>  (24) 
4

>  <HBD>  (24) 
2

>  <HBA>  (24) 
5

>  <molwt>  (24) 
646.38829146

>  <pubchem cid>  (24) 
None

>  <species>  (24) 
T. chippii

>  <references>  (24) 
4031898

>  <activities>  (24) 
Antimicrobial

$$$$

     RDKit          3D

 48 56  0  0  0  0  0  0  0  0999 V2000
   -2.9854   -4.7644   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -3.9022   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 35 38  2  0
 33 39  1  0
 39 40  1  0
 39 41  1  0
 31 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 42  1  0
 48 30  1  0
 41  3  1  0
 34  4  1  0
 27  7  2  0
 25 12  1  0
 18 11  1  0
 22 17  1  0
 20 16  1  0
M  END
>  <canonical_smiles>  (25) 
C\C=C3/C4CC(C5=CC(NC7=C6CCN(C9)C8C7C[C@@H]9CC8CC)=C6C=C5OC)C2=C(CC([C@H]4C(OC)=O)N(C)C3)C1=CC=CC=C1N2

>  <name>  (25) 
16′-Decarbomethoxydihydrovoacamine

>  <InChI>  (25) 
InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23?,27?,30?,32?,35?,37-,40?/m0/s1

>  <rotatable bonds>  (25) 
4

>  <HBD>  (25) 
2

>  <HBA>  (25) 
5

>  <molwt>  (25) 
646.3882914599999

>  <pubchem cid>  (25) 
None

>  <species>  (25) 
T. corymbosa

>  <references>  (25) 
26918761

>  <activities>  (25) 
Growth inhibitory

$$$$

     RDKit          3D

 48 56  0  0  0  0  0  0  0  0999 V2000
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   -0.5317   -2.8482   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7810    1.1488   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 26 33  1  6
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 17 43  2  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
  9 48  1  0
  8  3  1  0
 48  5  1  0
 13  7  1  0
 47 12  1  0
 47 15  1  0
 35 18  1  0
 30 20  1  0
 42 34  1  0
 42 37  1  0
M  END
>  <canonical_smiles>  (26) 
CC[C@H]1C[C@H]2CC3[C@H]1[N@@](CCC4=C3NC5=CC([C@H]6C[C@@H]7C(C(OC)=O)[C@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)=C(OC)C=C45)C2

>  <name>  (26) 
16-Decarbomethoxyvoacamine

>  <InChI>  (26) 
InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,27-,30+,32?,35+,37?,40-/m0/s1

>  <rotatable bonds>  (26) 
4

>  <HBD>  (26) 
2

>  <HBA>  (26) 
5

>  <molwt>  (26) 
646.38829146

>  <pubchem cid>  (26) 
None

>  <species>  (26) 
T. corymbosa

>  <references>  (26) 
25449423

>  <activities>  (26) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 48 56  0  0  0  0  0  0  0  0999 V2000
    6.3635    1.3563    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 26 33  1  1
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
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 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 21 43  2  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 13 48  1  0
 12  3  1  0
 48  5  1  0
 17  7  1  0
 47 16  1  0
 47 19  1  0
 35 22  1  0
 30 24  1  0
 42 34  1  0
 42 37  1  0
M  END
>  <canonical_smiles>  (27) 
CC[C@H]1C[C@H]2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=CC([C@H]6C[C@@H]7C[C@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)=C(OC)C=C45)C2

>  <name>  (27) 
16′-Decarbomethoxyvoacamine

>  <InChI>  (27) 
InChI=1S/C41H50N4O3/c1-6-24-14-23-20-41(40(46)48-5)38-29(12-13-45(21-23)39(24)41)30-19-36(47-4)31(18-35(30)43-38)32-16-26-15-27(44(3)22-25(26)7-2)17-33-28-10-8-9-11-34(28)42-37(32)33/h7-11,18-19,23-24,26-27,32,39,42-43H,6,12-17,20-22H2,1-5H3/b25-7-/t23-,24-,26-,27-,32+,39-,41+/m0/s1

>  <rotatable bonds>  (27) 
4

>  <HBD>  (27) 
2

>  <HBA>  (27) 
5

>  <molwt>  (27) 
646.3882914600001

>  <pubchem cid>  (27) 
None

>  <species>  (27) 
T. corymbosa

>  <references>  (27) 
26918761;27077800

>  <activities>  (27) 
Growth inhibitory

$$$$

     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 15 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 13  3  1  0
 14  6  1  0
 23  8  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (28) 
C/C=C/1\CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@H]2CO)NC4=CC=CC=C34)C

>  <name>  (28) 
16-Epi-affinine

>  <InChI>  (28) 
InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3+/t14-,16+,18-/m0/s1

>  <rotatable bonds>  (28) 
1

>  <HBD>  (28) 
2

>  <HBA>  (28) 
3

>  <molwt>  (28) 
324.183778008

>  <pubchem cid>  (28) 
None

>  <species>  (28) 
T. catharinensis;T. chippii

>  <references>  (28) 
30599414;23983637;4031898

>  <activities>  (28) 
Anticholinesterasic;Antimicrobial;Antioxidant;Antitumor;Cytotoxicity;Scavenging

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.1914   -1.7314   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.3742    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -0.1845    0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7417   -0.9325   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -0.7495   -1.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -0.7600   -2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.7312   -0.9742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4301    0.7566   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -0.0626   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.1753    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.4000    0.7110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4959    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -0.3073    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    0.7374   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    1.6189   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    1.4109   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    0.3766   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -2.0734    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9224    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -0.5828    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    0.5144    0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5713    1.7814    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.0045    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    4.2034    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    1.7714    1.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -3.1549    0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 22 25  2  0
 18 26  2  0
 20  3  1  0
 21  7  1  0
 17  9  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (29) 
CC[C@H]1CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)C(CC1[C@H]2C(OC)=O)=O

>  <name>  (29) 
16-Epidregamine

>  <InChI>  (29) 
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14?,17-,19+/m0/s1

>  <rotatable bonds>  (29) 
2

>  <HBD>  (29) 
1

>  <HBA>  (29) 
4

>  <molwt>  (29) 
354.1943426919999

>  <pubchem cid>  (29) 
None

>  <species>  (29) 
T. elegans

>  <references>  (29) 
23872252

>  <activities>  (29) 
Anticancer;Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -4.5605   -0.9257    1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.7645    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -1.3740    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -2.2621    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -1.7751    0.7715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -2.3437    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -1.7545    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -0.6533    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    0.1159    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    1.0267   -0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.8546   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5720   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    1.2169   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    0.1638   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.5655    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -0.1997    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.2245    1.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7979    0.1423   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.1624    0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3191    0.0388   -0.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3320    1.5631   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    2.4118    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    3.8120   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710    1.9641   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -0.5224   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.6798   -2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  6
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 20 25  1  6
 25 26  1  0
 19  3  1  0
 17  5  1  0
 16  8  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (30) 
C/C=C1CN2CCC3=C(NC4=CC=CC=C34)[C@@]2([H])C[C@@]/1([H])[C@](C(OC)=O)([H])CO

>  <name>  (30) 
16-Epi-isositsirikine

>  <InChI>  (30) 
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17+,19-/m1/s1

>  <rotatable bonds>  (30) 
3

>  <HBD>  (30) 
2

>  <HBA>  (30) 
4

>  <molwt>  (30) 
354.1943426919999

>  <pubchem cid>  (30) 
6436828

>  <species>  (30) 
T. psorocarpa

>  <references>  (30) 
17396949;17405098

>  <activities>  (30) 


$$$$

     RDKit          3D

 46 57  0  0  0  0  0  0  0  0999 V2000
   -5.5438    3.6724   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    2.5783   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    1.8920   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403    0.8615   -2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    0.0256   -1.6715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.3028   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -1.6935   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.4203   -0.4481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5747   -2.0024   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -1.1408    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.1493    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.7665    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -0.1494    0.8386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0597   -1.1214   -0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8472   -2.3616   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -1.7697   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.4681   -1.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7241    0.6771    0.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9165    0.1820    0.9665 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    0.5402    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -0.5086    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262    0.9146    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    1.0681   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.1432   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -0.6432   -1.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9712    0.8767   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    2.0175    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    2.5871    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.9301    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    0.6627    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.0804   -0.0195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3768    0.6321   -1.4806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5545    2.0287   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    2.3377   -0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0368    1.1854    1.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5382    0.8055    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4365    1.5961    1.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183    1.3077    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -0.0613    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -0.0129    0.6528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -1.3824    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -2.0213    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042   -3.3628    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -4.1467    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -3.5864    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -2.2022    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 17 25  1  0
 25 26  1  1
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 31 30  1  1
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  6
 36 37  1  0
 37 38  1  0
 36 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 34  3  1  6
 32  5  1  0
 31  8  1  0
 46  8  1  0
 14 10  1  0
 30 11  1  0
 18 13  1  0
 13 21  1  1
 25 14  1  0
 24 17  1  0
 40 31  1  0
 46 41  1  0
M  END
>  <canonical_smiles>  (31) 
C/C=C1CN2CC[C@@]34CN5C6=C([C@@]78[C@@]59CC[C@]%10([C@@H]7N(CC8)CCC%10)[C@@H]9C)C=CC=C6[C@@]3%11[C@@H]2C[C@@H]/1[C@@H](C(OC)=O)N%11C%12=CC=CC=C4%12

>  <name>  (31) 
16-Epi-pleiomutinine

>  <InChI>  (31) 
InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26-,31-,32-,35-,36-,37-,38+,39-,40+/m0/s1

>  <rotatable bonds>  (31) 
1

>  <HBD>  (31) 
0

>  <HBA>  (31) 
6

>  <molwt>  (31) 
614.362076712

>  <pubchem cid>  (31) 
None

>  <species>  (31) 
T. contorta

>  <references>  (31) 
28950224

>  <activities>  (31) 
Chemopreventive;Inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.6203    0.6536   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -0.0395   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    0.8962   -0.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2414    1.3559    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    0.7232    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.7773    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.2109    0.8822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    0.0059    1.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0984   -0.5964    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.8687    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.8632    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -2.2553    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -1.9117   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -2.9479   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -2.6709   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -1.3961   -2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.3798   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.6017   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.1726   -0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    1.5964   -0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9350    2.0338   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    2.2835    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    3.0778    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.0610    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    2.6965    2.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.9633   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  6
  8  3  1  0
 21  3  1  0
 12  7  1  0
 19  9  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (32) 
CC[C@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O

>  <name>  (32) 
16-Epivincamine

>  <InChI>  (32) 
InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20-,21+/m1/s1

>  <rotatable bonds>  (32) 
2

>  <HBD>  (32) 
1

>  <HBA>  (32) 
5

>  <molwt>  (32) 
354.1943426919999

>  <pubchem cid>  (32) 
969508

>  <species>  (32) 
T. corymbose;T. rigida

>  <references>  (32) 
19217125;5639341

>  <activities>  (32) 
Biological

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.2245    1.9189   -2.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.2493   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.5902   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -0.4066    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.7200   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.6210    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.7583    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -0.9520   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.0454   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.0828   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    0.8802   -1.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.1991    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.1038    1.1215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1065   -0.8075    0.7575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7606   -1.5891   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.1734   -1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -2.0707   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -2.8301   -0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.2393    2.6166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -0.4990    3.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    1.5635    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    1.4024    1.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9255    2.8411    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    3.0102    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    0.6260    0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5921    1.3724   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 15 18  2  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  2  0
 22 25  1  0
 25 26  1  6
 26  2  1  0
 11  3  1  0
 10  5  1  0
 25 14  1  0
M  END
>  <canonical_smiles>  (33) 
O=C1C2=C(C3=CC=CC=C3N2)C[C@]([C@]4([H])C(OC)=O)([H])N(C)C[C@@H](C=O)[C@@]4([H])C1

>  <name>  (33) 
16-Epivobasenal

>  <InChI>  (33) 
InChI=1S/C20H22N2O4/c1-22-9-11(10-23)13-8-17(24)19-14(7-16(22)18(13)20(25)26-2)12-5-3-4-6-15(12)21-19/h3-6,10-11,13,16,18,21H,7-9H2,1-2H3/t11-,13+,16-,18+/m0/s1

>  <rotatable bonds>  (33) 
2

>  <HBD>  (33) 
1

>  <HBA>  (33) 
5

>  <molwt>  (33) 
354.157957184

>  <pubchem cid>  (33) 
102061537

>  <species>  (33) 
T. corymbosa

>  <references>  (33) 
25333996

>  <activities>  (33) 
Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.6758   -2.4800   -2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.7418   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -1.7966   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.0871    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7859    0.3255   -0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8749    1.1471   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    2.5180   -1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    3.2995   -1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    0.6410   -1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.0291   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.3282    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.1378    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.8772    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    1.2076    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    0.8010    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    0.0657   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -0.2856   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.9828   -1.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -0.0083    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    1.1312    1.1195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8276    0.5489    1.9232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    1.4203    3.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    0.4857    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -0.7535    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -1.4478   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -2.6657   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  6  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24  4  1  0
 20  5  1  0
 18 10  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (34) 
O=C(C[C@@]/1([H])[C@@]2([H])C(OC)=O)C3=C(C4=CC=CC=C4N3)C[C@]2([H])N(C)CC1=C\C

>  <name>  (34) 
16-Epivobasine

>  <InChI>  (34) 
InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19-/m1/s1

>  <rotatable bonds>  (34) 
1

>  <HBD>  (34) 
1

>  <HBA>  (34) 
4

>  <molwt>  (34) 
352.178692628

>  <pubchem cid>  (34) 
6445875

>  <species>  (34) 
T. bufalina;T. corymbosa

>  <references>  (34) 
31302343;25333996

>  <activities>  (34) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.2488   -1.1213   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -1.6083   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.7386    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -1.0999    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -0.2572    2.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.8091    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    1.5049    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.7663   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2719    0.6782   -1.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154    0.4155   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    0.3101    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.4231    2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.0050    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -0.2083    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -0.5042    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -0.5908   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -0.3738   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.0740   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.1726   -1.5809 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.4409   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.9326   -1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  9 20  1  6
  9 21  1  0
  8  3  1  0
 12  5  1  0
 19 10  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (35) 
C/C=C\1/CN2CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(C)O

>  <name>  (35) 
16-Hydroxy-16,22-dihydroapparicine

>  <InChI>  (35) 
InChI=1S/C18H22N2O/c1-3-12-10-20-9-8-15(12)18(2,21)17-14(11-20)13-6-4-5-7-16(13)19-17/h3-7,15,19,21H,8-11H2,1-2H3/b12-3-/t15-,18-/m0/s1

>  <rotatable bonds>  (35) 
0

>  <HBD>  (35) 
2

>  <HBA>  (35) 
2

>  <molwt>  (35) 
282.17321332399996

>  <pubchem cid>  (35) 
13783715

>  <species>  (35) 
T. divaricata

>  <references>  (35) 
17265301

>  <activities>  (35) 


$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.8267   -2.2313   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.9018   -0.6341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0105   -0.8263   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.3197   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.6858   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.8861    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.1646    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    1.4994   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.2701    0.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6062   -0.8329    0.7264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3911    0.5019    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.7944    2.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -0.8035   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.3882   -1.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -0.1598   -1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.0115   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.7541    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    0.2010    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030    0.8658    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    2.2162    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.1611   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -1.9267   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -1.3442   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -1.8309   -0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  7  1  6
  9 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 14 13  1  1
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9  2  1  0
 15  2  1  0
 24  3  1  0
 14  8  1  0
 23 16  1  0
M  END
>  <canonical_smiles>  (36) 
O[C@]12C3=C(CCN(C4)[C@@]1([H])[C@@H](CC)C[C@]4([H])C2)C5=CC(OC)=CC=C5N3

>  <name>  (36) 
16-Hydroxyibogaine

>  <InChI>  (36) 
InChI=1S/C20H26N2O2/c1-3-13-8-12-10-20(23)18-15(6-7-22(11-12)19(13)20)16-9-14(24-2)4-5-17(16)21-18/h4-5,9,12-13,19,21,23H,3,6-8,10-11H2,1-2H3/t12-,13+,19+,20-/m1/s1

>  <rotatable bonds>  (36) 
2

>  <HBD>  (36) 
2

>  <HBA>  (36) 
3

>  <molwt>  (36) 
326.19942807200005

>  <pubchem cid>  (36) 
None

>  <species>  (36) 
T. bufalina

>  <references>  (36) 
35074605

>  <activities>  (36) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.9859   -2.0624   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -1.7804   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.5236   -0.3830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4295   -0.5757   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -1.3443   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -2.5758   -1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -0.7416   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    0.4858   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    1.4896    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    1.6230    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157    0.6171    1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -0.3381    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    0.6101    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    1.4139    0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3680    0.6261   -0.8485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5335    1.9742   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    0.5762    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    1.5465    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    1.3938    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280    0.2421    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011   -0.7410    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.5566   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -1.3588   -0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  6
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 12  3  1  0
 15  3  1  0
 23  7  1  0
 16 14  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (37) 
CC[C@]12CC(=O)C3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3

>  <name>  (37) 
16-Oxovoaphylline

>  <InChI>  (37) 
InChI=1S/C19H22N2O2/c1-2-19-9-15(22)17-13(12-5-3-4-6-14(12)20-17)7-8-21(11-19)10-16-18(19)23-16/h3-6,16,18,20H,2,7-11H2,1H3/t16-,18-,19+/m1/s1

>  <rotatable bonds>  (37) 
1

>  <HBD>  (37) 
1

>  <HBA>  (37) 
3

>  <molwt>  (37) 
310.16812794400005

>  <pubchem cid>  (37) 
101243264

>  <species>  (37) 
T. divaricata

>  <references>  (37) 
12929658

>  <activities>  (37) 
Biological

$$$$

     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -4.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
  7 13  1  1
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8  3  1  0
 10  5  1  0
 15 12  1  0
 18 14  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (38) 
CC[C@@]1([H])C[C@@]2([H])C[C@@]([C@@]1([H])N(C2)CC3)(O)C4=C3C5=C(N4)C=CC=C5

>  <name>  (38) 
16α-Hydroxyl-ibogamine

>  <InChI>  (38) 
InChI=1S/C19H24N2O/c1-2-13-9-12-10-19(22)17-15(7-8-21(11-12)18(13)19)14-5-3-4-6-16(14)20-17/h3-6,12-13,18,20,22H,2,7-11H2,1H3/t12-,13-,18-,19+/m0/s1

>  <rotatable bonds>  (38) 
1

>  <HBD>  (38) 
2

>  <HBA>  (38) 
2

>  <molwt>  (38) 
296.18886338799996

>  <pubchem cid>  (38) 
None

>  <species>  (38) 
T. divaricata

>  <references>  (38) 
29754315

>  <activities>  (38) 
Cidal;Cytotoxicity

$$$$

     RDKit          3D

 57 65  0  0  0  0  0  0  0  0999 V2000
   -0.0463   -2.3172    1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -1.5734    2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.6652    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -0.1288    0.9079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9325   -1.0034   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -0.3552   -1.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0289   -0.3738   -2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.3389   -3.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.3064   -4.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -0.2714   -5.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.3380   -4.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -0.3706   -3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.4044   -2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -0.4047   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.4358   -0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   -0.4572   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.4373   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -0.4463   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.7185   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.9316   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    1.8618    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -0.4639    0.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4704   -0.4919    1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.7491    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -2.8589    1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -4.1379    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -1.8374    2.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.6497    2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.9798    1.3835 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4100    1.6564    2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460    0.0267    2.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1612    0.1043    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4327   -1.3226    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    1.1315   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    1.8394   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    1.8108    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.7130    1.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2806   -0.6519    0.6876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6561   -1.7308    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -2.1190    1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -3.1035    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649   -3.3759    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997   -3.7238    2.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -0.9067   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.0953   -1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -0.4909   -2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.1370   -0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.5000    2.7365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    0.5589    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.1482    3.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    3.1848   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    3.1964   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.9148   -2.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    4.3299   -2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    5.5514   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    5.5980   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    4.4186   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 20  1  6
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 38 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 35 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 50  3  1  0
 38  4  1  0
 14  7  1  0
 17 13  1  0
 23 16  1  0
 29 21  1  0
 31 22  1  0
 53 34  1  0
 57 51  1  0
M  END
>  <canonical_smiles>  (39) 
C/C=C1[C@@]2([H])C[C@H](C3=C(OC)C=CC4=C3NC5=C4CCN(C6)[C@]7([H])[C@@]5(C(OC)=O)C[C@]6([H])C[C@]7([H])CC)C8=C(C[C@]([C@@]2(COC(C)=O)C(OC)=O)([H])N(C)C\1)C9=C(N8)C=CC=C9

>  <name>  (39) 
17-Acetyl-tabernaecorymbosine A

>  <InChI>  (39) 
InChI=1S/C46H56N4O7/c1-8-27-18-26-21-45(43(52)55-6)41-31(16-17-50(22-26)42(27)45)30-14-15-36(54-5)38(40(30)48-41)33-19-34-28(9-2)23-49(4)37(46(34,44(53)56-7)24-57-25(3)51)20-32-29-12-10-11-13-35(29)47-39(32)33/h9-15,26-27,33-34,37,42,47-48H,8,16-24H2,1-7H3/b28-9-/t26-,27-,33+,34+,37-,42-,45+,46-/m0/s1

>  <rotatable bonds>  (39) 
7

>  <HBD>  (39) 
2

>  <HBA>  (39) 
9

>  <molwt>  (39) 
776.4149001319998

>  <pubchem cid>  (39) 
None

>  <species>  (39) 
T. corymbosa

>  <references>  (39) 
25449423

>  <activities>  (39) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.5960   -2.8805   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -2.3225   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.7603   -0.9911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0454   -0.4417   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.3446   -1.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.0779   -2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.4209   -2.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.1588   -1.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0390    1.1736   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    2.1241    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    3.0293    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    2.9921    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    2.0866    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.1795    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    0.1394   -0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.5041   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -1.4811   -2.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.0278   -0.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2472    0.0164    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -1.1917    0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2413   -0.4512    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    0.9426    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    1.7563    0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    3.1497    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    1.4709    2.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -1.2660    2.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -2.6212    2.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -3.2697    3.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 21 26  2  0
 26 27  1  0
 27 28  1  0
 20  3  1  0
 18  5  1  0
 16  8  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (40) 
CC[C@H]1CN2CC[C@]3(C4=CC=CC=C4NC3=O)[C@]2([H])C[C@@H]1/C(C(OC)=O)=C\OC

>  <name>  (40) 
17-Demethoxy-hydroisorhynchophylline

>  <InChI>  (40) 
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1

>  <rotatable bonds>  (40) 
4

>  <HBD>  (40) 
1

>  <HBA>  (40) 
5

>  <molwt>  (40) 
384.2049073759999

>  <pubchem cid>  (40) 
None

>  <species>  (40) 
T. bufalina

>  <references>  (40) 
30411487

>  <activities>  (40) 
Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -4.1894   -1.9159   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5690    2.3540    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    1.6478    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8915    2.6154   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    4.0006   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    3.0526    0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    0.4207    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 21 26  2  0
 20  3  1  0
 18  5  1  0
 16  8  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (41) 
CC[C@H]1CN2CC[C@]3(C4=CC=CC=C4NC3=O)[C@]2([H])C[C@@H]1C(C(OC)=O)=C

>  <name>  (41) 
17-Demethoxy-isorhynchophylline

>  <InChI>  (41) 
InChI=1S/C21H26N2O3/c1-4-14-12-23-10-9-21(16-7-5-6-8-17(16)22-20(21)25)18(23)11-15(14)13(2)19(24)26-3/h5-8,14-15,18H,2,4,9-12H2,1,3H3,(H,22,25)/t14-,15+,18-,21-/m0/s1

>  <rotatable bonds>  (41) 
3

>  <HBD>  (41) 
1

>  <HBA>  (41) 
4

>  <molwt>  (41) 
354.1943426919999

>  <pubchem cid>  (41) 
None

>  <species>  (41) 
T. bufalina

>  <references>  (41) 
30411487

>  <activities>  (41) 
Cytotoxicity

$$$$

     RDKit          3D

 46 54  0  0  0  0  0  0  0  0999 V2000
    9.2150   -0.6617    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5412    1.1335    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.5072    1.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5039   -0.9934    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -0.7501    2.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7275   -2.0583    1.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3076   -2.4808    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -1.3373   -0.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -0.3635    0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5080    0.3565    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612    0.5239    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    1.6317    2.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5054   -0.5110    2.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -0.3902    3.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754    0.8489   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    0.7759   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    0.6364   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    0.6317   -1.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    0.7630   -2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    0.8171   -3.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    0.9620   -5.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    1.0547   -4.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    1.0009   -3.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    0.8560   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -1.7733   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -3.1004    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -3.1772    2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 20  1  6
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 28 34  1  6
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 27 44  1  0
 25 45  1  1
 45 46  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 17 13  1  0
 21 16  1  0
 36 22  1  0
 29 24  1  0
 43 35  1  0
 43 38  1  0
M  END
>  <canonical_smiles>  (42) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@@H]6C[C@@H]7[C@@H](CN([C@@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC

>  <name>  (42) 
19,20-Dihydrotabernamine

>  <InChI>  (42) 
InChI=1S/C40H50N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h7-12,17,22-24,29-30,32,35-36,39,41-42H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,29-,30+,32+,35-,36?,39+/m1/s1

>  <rotatable bonds>  (42) 
4

>  <HBD>  (42) 
2

>  <HBA>  (42) 
4

>  <molwt>  (42) 
618.39337684

>  <pubchem cid>  (42) 
None

>  <species>  (42) 
T. bufalina;T. divaricata

>  <references>  (42) 
29689587;30169038;16734986;35074605

>  <activities>  (42) 
Acetylcholinesterase inhibitory;Antiinflammatory;Antimicrobial;Antiproliferative;Butyrylcholinesterase;Cholinesterase;Cytotoxicity;α-glucosidase inhibitory

$$$$

     RDKit          3D

 46 54  0  0  0  0  0  0  0  0999 V2000
    6.6415   -0.0404   -1.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8495   -1.7114    0.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7412   -3.3342    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470   -3.6969   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9947    0.7267    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6298   -1.1204   -4.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8487    0.8949    2.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -0.0820    2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -0.8906    3.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -1.8559    4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -2.0396    3.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -1.2435    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -0.2791    1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    0.5099   -2.2716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3238    1.8976   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    2.7578   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    2.1143   -3.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922    3.3385   -3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  3  6  1  0
  6  7  1  6
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 17  1  1
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 31 42  1  0
 42 43  1  1
 43 44  2  0
 43 45  1  0
 45 46  1  0
  8  1  1  0
 21  9  1  0
 34 22  1  0
 41 36  1  0
 14  1  1  0
 20 15  1  0
 42 24  1  0
 13  6  1  0
 41 33  1  0
M  END
>  <canonical_smiles>  (43) 
[H][C@@]12C[C@H](CC)[C@@]3([H])C(C1)C1=C(CCN3C2)C2=CC(=CC=C2N1)[C@H]1C[C@]2([H])[C@H](CC)CN(C)[C@@]([H])(CC3=C1NC1=CC=CC=C31)[C@H]2C(=O)OC

>  <name>  (43) 
19,20-Dihydrovobparicine

>  <InChI>  (43) 
InChI=1S/C40H50N4O2/c1-5-23-15-22-16-32-37-27(13-14-44(20-22)39(23)32)30-17-25(11-12-34(30)42-37)29-18-28-24(6-2)21-43(3)35(36(28)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(29)31/h7-12,17,22-24,28-29,32,35-36,39,41-42H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,28-,29-,32?,35+,36+,39+/m1/s1

>  <rotatable bonds>  (43) 
4

>  <HBD>  (43) 
2

>  <HBA>  (43) 
4

>  <molwt>  (43) 
618.3933768400002

>  <pubchem cid>  (43) 
None

>  <species>  (43) 
T. bufalina;T. divaricata

>  <references>  (43) 
29689587;30169038

>  <activities>  (43) 
Acetylcholinesterase inhibitory;Antiinflammatory;Antiproliferative;Cytotoxicity

$$$$

     RDKit          2D

 54 62  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  0
 28 31  2  0
 27 32  1  0
 32 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  6
 36 37  1  0
 35 38  1  0
 15 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 42 43  1  1
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 44 45  1  0
 45 46  1  0
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 48 49  1  0
 49 50  1  0
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 53 54  1  0
 53  2  1  0
 10  5  1  0
 12 11  1  0
 19 14  1  0
 22 18  1  0
 33 21  1  0
 34 23  1  6
 38 25  1  0
 50 48  1  0
M  END
>  <canonical_smiles>  (44) 
C[C@@H]1CC(C2=C(C=CC=C2)N3)=C3[C@](C4=C(C=C(C5=C4)NC6C5[N@]7C[C@@H]8C[C@@](C(OC)=O)(CC6)[C@]7([H])[C@H](CC)C8)OC)([H])C[C@@H](CC(OC)=O)[C@]9(O[C@@H]9C)CN1C

>  <name>  (44) 
19,20-Epoxyconoduramine

>  <InChI>  (44) 
InChI=1S/C44H58N4O6/c1-8-27-16-26-21-43(42(50)53-7)14-13-35-40(48(22-26)41(27)43)33-19-30(37(51-5)20-36(33)45-35)32-17-28(18-38(49)52-6)44(25(3)54-44)23-47(4)24(2)15-31-29-11-9-10-12-34(29)46-39(31)32/h9-12,19-20,24-28,32,35,40-41,45-46H,8,13-18,21-23H2,1-7H3/t24-,25-,26+,27-,28+,32-,35?,40?,41+,43+,44+/m1/s1

>  <rotatable bonds>  (44) 
6

>  <HBD>  (44) 
2

>  <HBA>  (44) 
9

>  <molwt>  (44) 
738.435635576

>  <pubchem cid>  (44) 
None

>  <species>  (44) 
T. johnstonii

>  <references>  (44) 
621649

>  <activities>  (44) 
Anticancer;Antileukemic;Cytotoxicity;Reproducible

$$$$

     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.5842   -1.1779    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2022    0.2982    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3135    0.3403    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
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  9 10  1  0
 10 11  2  0
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 13 14  2  0
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  9 20  1  1
 20 21  1  0
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 22 24  1  0
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  8  3  1  0
 12  5  1  0
 19 10  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (45) 
C/C=C\1/CN2CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC

>  <name>  (45) 
19,20-(E)-Vallesamine

>  <InChI>  (45) 
InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1

>  <rotatable bonds>  (45) 
2

>  <HBD>  (45) 
2

>  <HBA>  (45) 
4

>  <molwt>  (45) 
340.1786926279999

>  <pubchem cid>  (45) 
None

>  <species>  (45) 
T. divaricata

>  <references>  (45) 
31724098;23944995

>  <activities>  (45) 
Cytotoxicity

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
  7 24  1  6
 24 25  2  0
 24 26  1  0
 26 27  1  0
  2 28  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (46) 
C[C@H]([C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O

>  <name>  (46) 
19-Epivoacristine

>  <InChI>  (46) 
InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16-,20+,22-/m1/s1

>  <rotatable bonds>  (46) 
3

>  <HBD>  (46) 
2

>  <HBA>  (46) 
5

>  <molwt>  (46) 
384.2049073759999

>  <pubchem cid>  (46) 
44566753

>  <species>  (46) 
T. calcarea;T. dichotoma;T. divaricata

>  <references>  (46) 
12713407;17405059;17404903;24748755

>  <activities>  (46) 
Antibacterial;Cytotoxicity

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
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   -1.7550    1.9051   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270   -0.1236   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
  2 26  2  0
 12  3  1  0
 25  5  1  0
 17  7  1  0
 24 16  1  0
 24 19  1  0
M  END
>  <canonical_smiles>  (47) 
CC([C@@H]1C[C@H]2C[C@@]3(C(OC)=O)C1[N@](CCC4=C3NC5=CC=CC=C45)C2)=O

>  <name>  (47) 
19-Oxocoronaridine

>  <InChI>  (47) 
InChI=1S/C21H24N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,13,16,19,22H,7-11H2,1-2H3/t13-,16-,19?,21-/m0/s1

>  <rotatable bonds>  (47) 
2

>  <HBD>  (47) 
1

>  <HBA>  (47) 
4

>  <molwt>  (47) 
352.17869262799996

>  <pubchem cid>  (47) 
None

>  <species>  (47) 
T. heyneana;T. holstii

>  <references>  (47) 
4714135;561182

>  <activities>  (47) 
Antifertility;Cytotoxicity;Estrogenic;Inhibitory;Reproducible

$$$$

     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (48) 
C[C@@H]([C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O

>  <name>  (48) 
(19S)-19-Hydroxyibogamine

>  <InChI>  (48) 
InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12+,15+,16-,19-/m0/s1

>  <rotatable bonds>  (48) 
1

>  <HBD>  (48) 
2

>  <HBA>  (48) 
2

>  <molwt>  (48) 
296.18886338799996

>  <pubchem cid>  (48) 
None

>  <species>  (48) 
T. divaricata

>  <references>  (48) 
17191876

>  <activities>  (48) 
Cytotoxicity

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
  7 24  1  6
 24 25  2  0
 24 26  1  0
 26 27  1  0
  2 28  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (49) 
C[C@@H]([C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O

>  <name>  (49) 
19S-Heyneanine

>  <InChI>  (49) 
InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,16+,20-,22+/m0/s1

>  <rotatable bonds>  (49) 
3

>  <HBD>  (49) 
2

>  <HBA>  (49) 
5

>  <molwt>  (49) 
384.2049073759999

>  <pubchem cid>  (49) 
None

>  <species>  (49) 
T. corymbosa;T. divaricata;T. laeta

>  <references>  (49) 
http://dx.doi.org/10.1590/S0103-50532001000300008;23944995;24773071;17265301

>  <activities>  (49) 
Cytotoxicity;Growth inhibitory

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
   -0.3167   -3.3370   -4.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -3.0223   -3.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -2.7856   -2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -2.8276   -2.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -3.8564   -1.5272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -4.1436   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -3.1833   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -2.6544    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -1.1361    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.2550   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.9524   -0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    0.8829    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    1.8453    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112    1.4658    2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220    0.1732    2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -0.7862    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802   -0.4236    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -0.4883   -1.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0467    0.9663   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    1.9366   -2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    1.5075   -2.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    2.3262   -3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    3.1897   -2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    3.4971   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    2.5249   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    1.2925   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.4601   -0.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    1.2158   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    2.4788   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    3.6394   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    3.8338    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    2.8179    1.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    2.7863    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    1.5171    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.5436    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.6575    2.6863 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5825    1.9520    3.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2438    1.8814    4.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    0.9808    4.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.5796    1.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4454    0.7766    0.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4721   -0.6445    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -1.3301   -0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -2.7426   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -1.3320    1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    1.1857   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -1.0537   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -2.4785   -0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714   -3.4560    0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0319   -2.5265    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -2.7710    2.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -2.0091    3.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -1.6234    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  1  0
 37 39  1  1
 36 40  1  0
 40 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  1  0
 42 45  2  0
 41 46  1  0
 18 47  1  0
 48 47  1  1
 48 49  1  0
 49 50  1  1
 50 51  1  0
 51 52  1  0
 50 53  2  0
 48  3  1  0
 49  7  1  0
 17  9  1  0
 17 12  1  0
 26 19  1  0
 29 25  1  0
 41 28  1  0
 40 32  1  6
 46 34  1  0
M  END
>  <canonical_smiles>  (50) 
C/C=C1CN(C)C2([H])CC3=C(NC4=CC=CC=C34)[C@@H](C5=C(OC)C=CC6=C5NC7=C6CCN8CC9C[C@]([C@@H](O)C)([H])[C@]8([H])[C@]7(C(OC)=O)C9)C[C@@]\1([H])[C@H]2C(OC)=O

>  <name>  (50) 
19'(S)-Hydroxyconodurine

>  <InChI>  (50) 
InChI=1S/C43H52N4O6/c1-7-24-21-46(3)33-18-30-25-10-8-9-11-32(25)44-37(30)31(17-29(24)35(33)41(49)52-5)36-34(51-4)13-12-26-27-14-15-47-20-23-16-28(22(2)48)40(47)43(19-23,42(50)53-6)39(27)45-38(26)36/h7-13,22-23,28-29,31,33,35,40,44-45,48H,14-21H2,1-6H3/b24-7+/t22-,23?,28-,29+,31+,33?,35+,40+,43-/m0/s1

>  <rotatable bonds>  (50) 
5

>  <HBD>  (50) 
3

>  <HBA>  (50) 
8

>  <molwt>  (50) 
720.388685384

>  <pubchem cid>  (50) 
12112928

>  <species>  (50) 
T. corymbosa

>  <references>  (50) 
12809725

>  <activities>  (50) 


$$$$

     RDKit          3D

 51 59  0  0  0  0  0  0  0  0999 V2000
    6.1680   -0.5433   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9701   -0.0275    0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9310   -0.6133    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.9235    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6704   -1.5026    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -1.4636   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -1.1382   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.8652   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -0.5323   -0.7567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -1.7367   -1.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0510   -2.3035    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -2.1586   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -0.2839   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    0.1449   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163   -0.4167   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285   -0.3843    0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2639   -1.4084   -0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141   -2.4651   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -2.7690   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780   -3.6066   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -4.0126   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7632   -1.7947    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -1.6189    1.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5372   -0.7748    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    0.4207    1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    1.2057    2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781   -1.2232    3.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    1.5454   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    2.5268   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    3.8798   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    4.2025   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    3.2210   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.8574   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.7270   -1.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -0.5799    2.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.6333    3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    0.7983    2.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    0.2784    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.1964    0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8963   -1.2086    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    0.7960    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527    1.9619    0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0955    2.7725   -0.6227 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6517    3.1440   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775    4.0734    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    1.2817    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    1.0374   -2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.1405   -3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13  9  1  1
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 20 25  1  0
 19 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 27 30  2  0
 17 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
  5 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  1
 42 43  1  0
 42 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  1  6
 46 48  1  0
 45 49  1  0
  2 50  1  0
 50 51  1  0
 49  3  1  0
 43  3  1  0
 12  4  1  0
 11  6  1  0
 26 15  1  0
 22 15  1  0
 37 16  1  0
 36 31  1  0
 49 40  1  0
M  END
>  <canonical_smiles>  (51) 
O=C([C@]12C3=C(C4=CC=C(C=C4N3)[C@](CC5/6[H])([H])C7=C(C[C@@H](N(CC6=C\C)C)[C@@H]5C(OC)=O)C8=CC=CC=C8N7)CCN9C[C@@](C2)([H])C[C@]([C@@](C)([H])O)([H])C91)OC

>  <name>  (51) 
19'(S)-Hydroxyervahanine A

>  <InChI>  (51) 
InChI=1S/C42H50N4O5/c1-6-24-21-45(3)35-18-32-26-9-7-8-10-33(26)43-37(32)31(17-30(24)36(35)40(48)50-4)25-11-12-27-28-13-14-46-20-23-15-29(22(2)47)39(46)42(19-23,41(49)51-5)38(28)44-34(27)16-25/h6-12,16,22-23,29-31,35-36,39,43-44,47H,13-15,17-21H2,1-5H3/b24-6-/t22-,23-,29-,30?,31+,35+,36+,39?,42+/m0/s1

>  <rotatable bonds>  (51) 
4

>  <HBD>  (51) 
3

>  <HBA>  (51) 
7

>  <molwt>  (51) 
690.3781207000001

>  <pubchem cid>  (51) 
None

>  <species>  (51) 
T. corymbosa

>  <references>  (51) 
12809725

>  <activities>  (51) 


$$$$

     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 10 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 16 21  2  0
 21 22  1  0
 22 14  1  0
 21 20  1  0
 15  9  1  0
  4 13  1  1
 12  7  1  0
M  END
>  <canonical_smiles>  (52) 
C[C@@](O)([H])[C@]4([H])[C@@](N(C5)CC3)([H])[C@](C[C@]5([H])C4)([H])C1=C3C(C=CC=C2)=C2N1

>  <name>  (52) 
19(S)-Hydroxyibogamine

>  <InChI>  (52) 
InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12-,15+,16-,19-/m0/s1

>  <rotatable bonds>  (52) 
1

>  <HBD>  (52) 
2

>  <HBA>  (52) 
2

>  <molwt>  (52) 
296.188863388

>  <pubchem cid>  (52) 
11077316

>  <species>  (52) 
T. bufalina;T. corymbosa

>  <references>  (52) 
12027738;35074605

>  <activities>  (52) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
    1.8662    1.5365    3.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.5791    1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    2.0953    1.4777 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5060    2.0689   -0.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6614    0.9865   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    0.2048   -0.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4883    0.4415   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.5417   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.4888    0.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    0.6481    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.8101   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.0172   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777    1.3526   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874    1.4471    0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489    2.5057    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    0.2658    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    0.6166    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -0.6237    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -1.8044    1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -3.0699    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.6528    3.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    1.8537    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    2.6200    2.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7820    1.3687    2.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316    0.2193    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3236   -0.4059    2.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8587    0.6285    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476   -1.4669    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    0.7454   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.8426   -3.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.7346   -3.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    0.5302   -2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.4161   -2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.4949   -4.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -1.2114   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -1.7550   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -1.0592   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -0.1356    0.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9579    1.3706   -0.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9686    2.1315    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.5095    0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    4.1814    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    1.4993    1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -0.2317    1.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.5428    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    0.7506    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -3.1265   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -4.0511   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -5.3783   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -5.6984   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -4.6875   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -3.3777   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -2.2245   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 17 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  6
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  1  0
 40 43  2  0
 38 44  1  0
 44 45  1  0
 44 46  1  0
 36 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 47  1  0
 53 35  1  0
 46  3  1  0
 39  4  1  0
 32  7  1  0
 29 11  1  0
 17 10  1  0
 25 16  1  0
 23 15  1  0
M  END
>  <canonical_smiles>  (53) 
CC[C@@H]3[C@@H]4C[C@@H]([C@]5=C(NC7=C6CCN(C9)C8C(C(OC)=O)7C[C@@H]9CC8[C@@H](O)C)C6=CC=C5OC)C2=C(C[C@@H]([C@@H]4C(OC)=O)N(C)C3)C1=CC=CC=C1N2

>  <name>  (53) 
(19′S) Hydroxytabernaelegantine A

>  <InChI>  (53) 
InChI=1S/C43H54N4O6/c1-7-24-21-46(3)33-18-30-25-10-8-9-11-32(25)44-37(30)31(17-29(24)35(33)41(49)52-5)36-34(51-4)13-12-26-27-14-15-47-20-23-16-28(22(2)48)40(47)43(19-23,42(50)53-6)39(27)45-38(26)36/h8-13,22-24,28-29,31,33,35,40,44-45,48H,7,14-21H2,1-6H3/t22-,23-,24-,28?,29-,31-,33-,35+,40?,43?/m0/s1

>  <rotatable bonds>  (53) 
6

>  <HBD>  (53) 
3

>  <HBA>  (53) 
8

>  <molwt>  (53) 
722.404335448

>  <pubchem cid>  (53) 
None

>  <species>  (53) 
T. elegans

>  <references>  (53) 
27704811

>  <activities>  (53) 
Cytotoxicity

$$$$

     RDKit          3D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.0014   -0.1888    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.2072    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.6205    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -1.8653    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -2.6488    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -2.2016    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.9516    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -0.1836    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    0.9524   -0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.9258   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.2680   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -0.5688    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    0.3195   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.5122   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    1.8154   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    1.4522   -0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    2.3124   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  1  0
  8  3  1  0
 11  7  1  0
 15 10  1  0
M  END
>  <canonical_smiles>  (54) 
O=C(C1=CC=CC2=C1NC3=C2C=CC=C3)OC

>  <name>  (54) 
1-Carbomethoxy-β-carboline

>  <InChI>  (54) 
InChI=1S/C14H11NO2/c1-17-14(16)11-7-4-6-10-9-5-2-3-8-12(9)15-13(10)11/h2-8,15H,1H3

>  <rotatable bonds>  (54) 
1

>  <HBD>  (54) 
1

>  <HBA>  (54) 
2

>  <molwt>  (54) 
225.078978592

>  <pubchem cid>  (54) 
None

>  <species>  (54) 
T. contorta

>  <references>  (54) 
28950224

>  <activities>  (54) 
Chemopreventive;Inhibitory

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.7567   -2.3425   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -1.1879   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -0.1635   -0.7566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1011   -1.1490    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -0.3651    1.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.2183    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.6122    0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4484   -0.2153   -1.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0819   -1.7037   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.8619   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.7018   -2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -1.1238   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    0.1692   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.1097   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.4783    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    1.6441    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    1.6996    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    0.5933    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -0.5593    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -0.6564   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -1.6060   -0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    1.8458    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    2.0647   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    2.8108    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    3.9725    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -1.1456    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  7 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
  8  3  1  0
 14  7  1  0
 21 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (55) 
CC[C@H]1CN(C[C@@]2([C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C

>  <name>  (55) 
20-Epi-ervatamine

>  <InChI>  (55) 
InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3/t13-,16-,21-/m0/s1

>  <rotatable bonds>  (55) 
2

>  <HBD>  (55) 
1

>  <HBA>  (55) 
4

>  <molwt>  (55) 
354.19434269199996

>  <pubchem cid>  (55) 
None

>  <species>  (55) 
T. corymbosa;T. officinalis

>  <references>  (55) 
25687604;29758521

>  <activities>  (55) 
Cytotoxicity

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.6542    0.8138    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.0118    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.0106    0.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6037    1.1713    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    1.0432   -0.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2774    1.6880    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    1.7530    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    2.9429   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    4.1925   -0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    5.3694   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    2.8751   -1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    0.5588   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.0308   -1.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -1.4077   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -1.7889   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -0.5430    0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7601   -0.6628    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.6596    1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -0.8455    1.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -0.5926   -0.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5747   -0.8167    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -3.0898   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -4.0740   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -3.7232   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -2.4154   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.8210   -0.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 20 19  1  1
 19 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3 26  1  6
 21  3  1  0
 20  5  1  0
 16 12  1  0
 25 14  1  0
 20 16  1  0
M  END
>  <canonical_smiles>  (56) 
CC[C@@]1(C[C@]2([H])CC(C(OC)=O)=C3NC4=C([C@]35CCN([C@]25[H])C1)C=CC=C4)O

>  <name>  (56) 
20-Epipandoline

>  <InChI>  (56) 
InChI=1S/C21H26N2O3/c1-3-20(25)11-13-10-14(19(24)26-2)17-21(8-9-23(12-20)18(13)21)15-6-4-5-7-16(15)22-17/h4-7,13,18,22,25H,3,8-12H2,1-2H3/t13-,18+,20-,21+/m0/s1

>  <rotatable bonds>  (56) 
2

>  <HBD>  (56) 
2

>  <HBA>  (56) 
5

>  <molwt>  (56) 
354.19434269199996

>  <pubchem cid>  (56) 
None

>  <species>  (56) 
T. albiflora

>  <references>  (56) 
17401839

>  <activities>  (56) 


$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -2.4990    5.0308   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    3.6424   -0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.2672    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.9158    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    0.9131   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    0.7929   -0.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -0.6149   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -1.3318   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.7131   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -3.4129   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -2.6974   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.3315   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.3927    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4454   -0.7641   -0.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1449    0.7785   -0.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6237    0.4512   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -0.9641   -0.8338 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4619   -1.0643   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    0.1164   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -0.9069    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -0.7410    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -1.9165    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -1.1640    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -1.8539    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -0.6347    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    1.4222    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    4.1733    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  1
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 15 26  1  0
  3 27  2  0
 12  7  1  0
 13  5  1  0
 26  4  1  0
 14 23  1  1
 13 25  1  1
M  END
>  <canonical_smiles>  (57) 
COC(C3=C2NC1=CC=CC=C1[C@]52[C@@]4([H])[C@@](C[C@](C(O)CO)([H])CN4CC5)([H])C3)=O

>  <name>  (57) 
(20R)Dihydroxy-18,19,-vincadifformine

>  <InChI>  (57) 
InChI=1S/C21H26N2O4/c1-27-20(26)14-9-12-8-13(17(25)11-24)10-23-7-6-21(19(12)23)15-4-2-3-5-16(15)22-18(14)21/h2-5,12-13,17,19,22,24-25H,6-11H2,1H3/t12-,13-,17?,19-,21-/m1/s1

>  <rotatable bonds>  (57) 
3

>  <HBD>  (57) 
3

>  <HBA>  (57) 
6

>  <molwt>  (57) 
370.189257312

>  <pubchem cid>  (57) 
None

>  <species>  (57) 
T. albiflora

>  <references>  (57) 
17401839

>  <activities>  (57) 


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    5.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    3.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    5.7092    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6839    7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    6.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    5.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    9.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    9.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  6
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  2  0
 26 27  1  0
  8  3  1  0
 12  7  1  0
 22 11  1  6
 24 15  1  0
 25 20  1  0
M  CHG  1  19   1
M  END
>  <canonical_smiles>  (58) 
COC1=CC=CC2=C1N(C)C3=C2C[C@@H]([C@@H]4C(O)=O)[N+](C/5)(C)[C@@]3([H])C[C@@H]4C5=C/C

>  <name>  (58) 
22-Deethyl fuchsiaefoline

>  <InChI>  (58) 
InChI=1S/C22H26N2O3/c1-5-12-11-24(3)16-10-15-13-7-6-8-18(27-4)21(13)23(2)20(15)17(24)9-14(12)19(16)22(25)26/h5-8,14,16-17,19H,9-11H2,1-4H3/p+1/b12-5-/t14-,16+,17+,19-,24?/m1/s1

>  <rotatable bonds>  (58) 
2

>  <HBD>  (58) 
1

>  <HBA>  (58) 
3

>  <molwt>  (58) 
367.20161914409

>  <pubchem cid>  (58) 
None

>  <species>  (58) 
T. macrocarpa

>  <references>  (58) 
31140017

>  <activities>  (58) 
Antimalarial;Cytotoxicity

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157    3.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073    5.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    6.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    5.7092    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6839    7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    6.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    5.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    9.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    9.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  2  0
 28 29  1  0
  8  3  1  0
 12  7  1  0
 24 11  1  6
 26 15  1  0
 27 22  1  0
M  CHG  1  21   1
M  END
>  <canonical_smiles>  (59) 
COC1=CC=CC2=C1N(C)C3=C2C[C@@H](C4(C(O)=O)CO)[N+](C/5)(C)[C@@]3([H])C[C@@H]4C5=C/C

>  <name>  (59) 
22-Demethyl derivative of MMV (methoxy-4-methylvoachalotine)

>  <InChI>  (59) 
InChI=1S/C23H28N2O4/c1-5-13-11-25(3)17-10-16(13)23(12-26,22(27)28)19(25)9-15-14-7-6-8-18(29-4)21(14)24(2)20(15)17/h5-8,16-17,19,26H,9-12H2,1-4H3/p+1/b13-5-/t16-,17+,19+,23?,25?/m1/s1

>  <rotatable bonds>  (59) 
3

>  <HBD>  (59) 
2

>  <HBA>  (59) 
4

>  <molwt>  (59) 
397.21218382809

>  <pubchem cid>  (59) 
None

>  <species>  (59) 
T. macrocarpa

>  <references>  (59) 
31140017

>  <activities>  (59) 
Antimalarial;Cytotoxicity

$$$$

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.5663    1.4877    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204    0.7699    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.4330   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819    1.6484   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014    2.6493   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    2.2440   -1.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2900    1.0330   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    0.5786   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -0.4374    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.9182    0.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4577   -2.2275   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -2.1059   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.8481   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.4120   -0.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7564   -0.4423   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393    0.4645   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    0.0157   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    0.3464    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5193   -0.0612    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8390    0.2646    1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883   -0.8199    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.1628    1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -1.9784    2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -0.7374    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -1.1023    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.0619   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.5877    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    3.3616   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   -0.5175    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 14 26  1  1
 10 27  1  6
  6 28  1  1
  2 29  1  0
 25 14  1  0
 24 17  1  0
M  END
>  <canonical_smiles>  (60) 
CC(CCC[C@@H](CCC[C@@H](CCC[C@]1(CCC2=CC(O)=CC(C)=C2O1)C)C)C)C

>  <name>  (60) 
2H-1-Benzopyran-6-ol,3,4-dihydro-2,8- dimethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]], [2R-[2R*(4R*,8R*)]]

>  <InChI>  (60) 
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m0/s1

>  <rotatable bonds>  (60) 
12

>  <HBD>  (60) 
1

>  <HBA>  (60) 
2

>  <molwt>  (60) 
402.349780712

>  <pubchem cid>  (60) 
92094

>  <species>  (60) 
T. coronaria

>  <references>  (60) 
29310671

>  <activities>  (60) 
Antituberculosis;Cidal

$$$$

     RDKit          3D

 53 65  0  0  0  0  0  0  0  0999 V2000
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   -5.0747    0.3071    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    0.1822   -0.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -0.0906   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1267    0.8707   -2.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048   -0.6232    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8153   -1.3752    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -1.6910    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -0.7694    2.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0205    1.2086   -0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    0.7125   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -0.6093   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.5989   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.6252   -1.2987 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    0.7510   -2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.5462   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.3564    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    0.7001   -0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8963    1.5082    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458    1.7771    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    2.9211    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257    3.1954    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243    2.3666    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    1.2524    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    0.9565    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -0.2115   -0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -0.4632   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -1.7066   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -2.7802   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -4.0618   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -5.1456   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071   -2.5933   -0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -1.9935   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -1.0087    0.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3095   -1.4687    0.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0708   -0.4735    1.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -1.2236    2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -2.0304    2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.1719    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.5699   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    2.4868   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    2.3721   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473    3.4512   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    4.6935   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    4.8409   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    3.7611   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 25 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 35 40  1  0
 24 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 19 47  1  0
 17 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 49  7  1  0
  8  3  1  0
 14  3  1  0
 15 13  1  0
 47  5  1  0
 42 19  1  0
 41 46  1  1
 41 40  1  0
 34 33  1  0
 32 31  2  0
 25 23  1  0
  7 11  1  6
M  END
>  <canonical_smiles>  (61) 
CC[C@]34CC6[C@]([C@]%132C3N(CC%13)CC5C4O5)(O)N(CC7(CN(CC%12)C([C@](CC(C=CC=C%11)=C%11N%10)%12C%10=C(C(OC)=O)C9)[C@]89[C@H]7OCCC8)C6)C1=C2C=CC=C1

>  <name>  (61) 
2′-Hydroxyvoafoline

>  <InChI>  (61) 
InChI=1S/C44H52N4O5/c1-3-40-21-27-20-39(25-48-31-12-7-5-10-29(31)43(44(27,48)50)15-17-46(37(40)43)23-32-34(40)53-32)24-47-16-14-41-19-26-9-4-6-11-30(26)45-33(41)28(35(49)51-2)22-42(36(41)47)13-8-18-52-38(39)42/h4-7,9-12,27,32,34,36-38,45,50H,3,8,13-25H2,1-2H3/t27?,32?,34?,36?,37?,38-,39?,40+,41-,42-,43+,44+/m0/s1

>  <rotatable bonds>  (61) 
2

>  <HBD>  (61) 
2

>  <HBA>  (61) 
9

>  <molwt>  (61) 
716.393770764

>  <pubchem cid>  (61) 
None

>  <species>  (61) 
T. pachysiphon

>  <references>  (61) 
33112136

>  <activities>  (61) 
Cytotoxicity

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
    2.2111    2.1029   -2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    1.4393   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.0484   -0.6965 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6501   -0.7113   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -1.4573   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -0.9657   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -2.0519   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.5580    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.1329    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.0928    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    0.3406    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    0.7441   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.7124   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.2698   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    0.1222   -1.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2131    0.5970    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.3643    2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    0.0084    1.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    1.1523    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.9392    0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7524    0.1548   -0.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2323   -0.7063    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -0.6989    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24  3  1  0
 22  3  1  0
 15  6  1  0
 14  9  1  0
 23 21  1  0
M  END
>  <canonical_smiles>  (62) 
CC[C@]12CCC3(O)C(C4=CC=CC=C4N3)(O)CCN(C[C@@H]5[C@H]2O5)C1

>  <name>  (62) 
2α,7α-Dihydroxydihydrovoaphylline

>  <InChI>  (62) 
InChI=1S/C19H26N2O3/c1-2-17-7-8-19(23)18(22,13-5-3-4-6-14(13)20-19)9-10-21(12-17)11-15-16(17)24-15/h3-6,15-16,20,22-23H,2,7-12H2,1H3/t15-,16-,17+,18?,19?/m1/s1

>  <rotatable bonds>  (62) 
1

>  <HBD>  (62) 
3

>  <HBA>  (62) 
5

>  <molwt>  (62) 
330.19434269199996

>  <pubchem cid>  (62) 
None

>  <species>  (62) 
T. corymbosa;T. officinalis

>  <references>  (62) 
25687604;29758521

>  <activities>  (62) 
Cytotoxicity

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.9835   -2.9614    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -2.6349    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -1.8266    0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1398   -2.6767   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -2.5079   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -1.2546    0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0315   -0.9382   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    0.2142   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385    0.0661    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    1.2963   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -0.2293   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -0.4966    1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1228    0.5982    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    1.8738    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    2.5931    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    1.6764    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    2.1520   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    3.4946   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    4.3780   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.9322   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.4443    0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.8530    0.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9902   -1.2242    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -1.5820   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.2874   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002   -2.0137    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789   -2.3646   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.9697   -1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.1358    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    0.9658    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 14 29  1  0
 29 30  1  0
 12  3  1  0
 24  3  1  0
 30 11  1  0
 21 13  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (63) 
CC[C@@]12C=C[C@H](CC(C)=O)N3[C@]1([H])C4=C(C5=C(C=CC=C5)N4[C@@](O)(C2)C(OC)=O)CC3

>  <name>  (63) 
3-2′-Oxopropyl-10,11-dimethoxy-16-epi-14,15-didehydrovincanmine

>  <InChI>  (63) 
InChI=1S/C24H28N2O4/c1-4-23-11-9-16(13-15(2)27)25-12-10-18-17-7-5-6-8-19(17)26(20(18)21(23)25)24(29,14-23)22(28)30-3/h5-9,11,16,21,29H,4,10,12-14H2,1-3H3/t16-,21-,23+,24-/m1/s1

>  <rotatable bonds>  (63) 
4

>  <HBD>  (63) 
1

>  <HBA>  (63) 
6

>  <molwt>  (63) 
408.20490737599994

>  <pubchem cid>  (63) 
None

>  <species>  (63) 
T. bovina

>  <references>  (63) 
34218044

>  <activities>  (63) 
Hypoglycemic

$$$$

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.3096   -1.7518   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -1.0784   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -0.8966   -0.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2175   -0.1492   -1.9254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7943    1.2570   -1.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    2.3299   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    2.1841   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    1.1027   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -0.0207   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.9532   -0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -2.2391   -0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1053   -2.6951    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -3.8479    1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -4.3651    2.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -2.0454    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -2.2414   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -3.1405   -0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.4532    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697    0.8461   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    1.6415   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    1.1648    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715    1.9113    1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585    3.2153    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.1191    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -0.5858    2.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -1.8904    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.9125    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -0.0629    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    1.1213    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.1342   -1.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4321    2.7611   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    2.9183   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    1.8100    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    4.0506   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 11 17  1  6
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 32 34  2  0
 16  3  1  0
  9  4  1  0
 30  5  1  0
 19  8  1  0
 27 18  1  0
M  END
>  <canonical_smiles>  (64) 
CC[C@]1([C@]2([H])N3CCC4=C2N([C@](C(OC)=O)(C1)O)C5=C4C=C(OC)C(OC)=C5)C=C[C@@H]3CC(C)=O

>  <name>  (64) 
3-2′-Oxopropyl-16-epi-14,15-didehydrovincanmine

>  <InChI>  (64) 
InChI=1S/C26H32N2O6/c1-6-25-9-7-16(11-15(2)29)27-10-8-17-18-12-20(32-3)21(33-4)13-19(18)28(22(17)23(25)27)26(31,14-25)24(30)34-5/h7,9,12-13,16,23,31H,6,8,10-11,14H2,1-5H3/t16-,23-,25+,26-/m1/s1

>  <rotatable bonds>  (64) 
6

>  <HBD>  (64) 
1

>  <HBA>  (64) 
8

>  <molwt>  (64) 
468.22603674399994

>  <pubchem cid>  (64) 
None

>  <species>  (64) 
T. bovina

>  <references>  (64) 
34218044

>  <activities>  (64) 
Hypoglycemic

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.6253   -2.9432    1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.3224    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -2.7813   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -3.9363   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -1.0702   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6950   -0.6855    0.9233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7459    0.2536    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    0.3091   -1.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3697    0.5012   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    1.6462   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721    2.6272   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    1.8976    0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    1.5556    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    2.0722   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.5957   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -1.3282   -1.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6175   -1.8764   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -2.1731    0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4213   -1.8396    2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -3.0875    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -0.0814   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    1.2847   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.9131   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    3.2767   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    3.6728   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    2.6752   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    1.3361   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    0.9279   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -0.2282   -0.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
  5 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 28  2  0
 28 29  1  0
 18  6  1  0
 16  8  1  0
 22 14  1  0
 29 21  1  0
 28 27  1  0
M  END
>  <canonical_smiles>  (65) 
O=C(OC)[C@]([C@H]1[N@@]([C@@H]2CC(C)=O)CC3)(C[C@@]2([H])C[C@@H]1CC)C4=C3C(C=CC=C5)=C5N4

>  <name>  (65) 
3-(2'-oxopropyl)-coronaridine

>  <InChI>  (65) 
InChI=1S/C24H30N2O3/c1-4-15-12-16-13-24(23(28)29-3)21-18(17-7-5-6-8-19(17)25-21)9-10-26(22(15)24)20(16)11-14(2)27/h5-8,15-16,20,22,25H,4,9-13H2,1-3H3/t15-,16+,20+,22-,24+/m0/s1

>  <rotatable bonds>  (65) 
4

>  <HBD>  (65) 
1

>  <HBA>  (65) 
4

>  <molwt>  (65) 
394.22564282

>  <pubchem cid>  (65) 
None

>  <species>  (65) 
T. crassa

>  <references>  (65) 
36675001

>  <activities>  (65) 
Cytotoxicity

$$$$

     RDKit          3D

 54 63  0  0  0  0  0  0  0  0999 V2000
    7.2701    2.8907    1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204    1.4820    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534    1.2869   -0.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2498   -0.1910   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -0.9917   -1.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0683    0.1362   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    0.8872   -0.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3133    2.3065   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    3.2933   -0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    4.5838   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.5242   -2.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    0.6285   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.7023   -0.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.3740   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    0.3021   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -0.0629    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -0.0883    0.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6314   -0.6195    1.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -1.3253    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8943   -2.5768    0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0103   -3.6288    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -4.7785   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -5.7853   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663   -3.5436    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670   -0.1569   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -0.7719   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -2.0273   -1.2358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3502   -1.3895   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -0.4284    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5976   -1.5265   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0285   -2.3885   -1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.3748    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    1.2022   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    2.2630   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362    2.4446   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3194    3.7472   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503    4.7873   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    4.5409    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    3.2505    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    2.6423    0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -0.3634    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -0.3026    2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.0715    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    0.2600    1.2012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9554    1.3729    2.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -0.9196    1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -0.7355    2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029   -0.4089    1.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -1.4384    0.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2103   -2.5408    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -3.5064   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -3.8370   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -4.0397   -0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.0182    0.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 21 24  2  0
 19 25  1  6
 17 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 17 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 16 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  1
 50 51  1  0
 51 52  1  0
 51 53  2  0
 54 48  1  6
 54  3  1  0
 49  5  1  0
 54  7  1  0
 44 12  1  0
 43 14  1  0
 29 18  1  0
 27 20  1  0
 33 25  1  0
 40 32  1  0
 39 34  1  0
M  END
>  <canonical_smiles>  (66) 
CC[C@@]1([H])C[C@]2([H])C[C@@]3(C(OC)=O)C4=NC5=CC([C@](N6[C@@]([C@H]7C(OC)=O)([H])C8)(C[C@]7([H])/C(C6)=C\C)C9=C8C%10=CC=CC=C%10N9)=CC=C5[C@@]4(O)CCN([C@@H]2CC(C)=O)[C@]31[H]

>  <name>  (66) 
3′-(2-Oxopropyl)ervahanine A

>  <InChI>  (66) 
InChI=1S/C44H50N4O6/c1-6-24-17-26-20-42(41(51)54-5)38(24)47(34(26)16-23(3)49)15-14-44(52)31-13-12-27(18-33(31)46-40(42)44)43-21-30-25(7-2)22-48(43)35(36(30)39(50)53-4)19-29-28-10-8-9-11-32(28)45-37(29)43/h7-13,18,24,26,30,34-36,38,45,52H,6,14-17,19-22H2,1-5H3/b25-7-/t24-,26+,30+,34+,35-,36-,38-,42-,43+,44-/m0/s1

>  <rotatable bonds>  (66) 
6

>  <HBD>  (66) 
2

>  <HBA>  (66) 
9

>  <molwt>  (66) 
730.3730353200001

>  <pubchem cid>  (66) 
None

>  <species>  (66) 
T. divaricata

>  <references>  (66) 
30169038

>  <activities>  (66) 
Antiproliferative

$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
    8.0666    0.7978   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0489    0.2573   -0.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5904    1.4504    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    0.9936    0.5613 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1427   -0.5905    0.3115 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3634    0.4849   -0.9145 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9645    1.8006   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0418   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    1.3848   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    0.1128    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -0.6106    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -1.7050    1.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.6966    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -0.5288    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.2617    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.1268    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -2.2939    2.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -2.6407    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.0719    2.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3753    0.4322    2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    0.6678    0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8848    0.3120   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530    0.8042   -0.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8910   -0.5131    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166   -1.5887    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -1.8194    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -2.9461    0.8881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -3.4697   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -4.5874   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -4.8862   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903   -4.0193   -1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -2.8796   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -2.6301   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045    1.6849    1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    2.2058    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.7527    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    2.2528    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    2.9586    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    4.4390    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    1.0494   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    1.7770   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    0.9948   -2.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    1.7065   -4.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    2.1288    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.4609    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    4.1439   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    5.5416   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    3.7125   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -1.8179   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -1.8985   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988   -3.0412    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -4.2772   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21 18  1  6
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 24 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
  9 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
  7 51  1  6
 51 52  2  0
 51 53  1  0
 53 54  1  0
  8  3  1  0
 16 12  1  0
 28 21  1  0
 35 30  1  0
 46  5  1  0
 13  7  1  0
 20 15  1  0
 39 23  1  0
 35 27  1  0
M  END
>  <canonical_smiles>  (67) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(CCC1=C3NC3=C1C=C(C=C3)[C@H]1C[C@H]3C([C@@H](CC4=C1NC1=CC=CC=C41)N(C)C\C3=C/C)C(=O)OC)C2CC(C)=O)C(=O)OC

>  <name>  (67) 
3′-(2-Oxopropyl)ervahanine B

>  <InChI>  (67) 
InChI=1S/C45H54N4O5/c1-7-25-18-28-22-45(44(52)54-6)41-30(15-16-49(42(25)45)37(28)17-24(3)50)33-19-27(13-14-36(33)47-41)32-20-31-26(8-2)23-48(4)38(39(31)43(51)53-5)21-34-29-11-9-10-12-35(29)46-40(32)34/h8-14,19,25,28,31-32,37-39,42,46-47H,7,15-18,20-23H2,1-6H3/b26-8+/t25-,28-,31+,32+,37?,38+,39?,42-,45+/m0/s1

>  <rotatable bonds>  (67) 
6

>  <HBD>  (67) 
2

>  <HBA>  (67) 
7

>  <molwt>  (67) 
730.4094208280003

>  <pubchem cid>  (67) 
None

>  <species>  (67) 
T. bufalina

>  <references>  (67) 
29689587

>  <activities>  (67) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -5.3319   -2.3044   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -1.6469   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.6540    0.4209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2017   -0.1357   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.4075   -0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.8676    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.3888   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.1343   -1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.6312    0.8591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5928   -0.0577    2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -1.0320    1.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1381   -1.9224    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    2.0219    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.6246   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    3.9879   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    2.7414    1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    0.4358    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    0.1129   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    0.0581   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -0.2183   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -0.2057   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245   -0.4903   -1.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.4920   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    0.0808    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    0.3561    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.3413    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    0.5659    1.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
  9 13  1  1
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 19 26  2  0
 26 27  1  0
 12  3  1  0
 11  6  1  0
 18  8  1  0
 27 17  1  0
 26 25  1  0
M  END
>  <canonical_smiles>  (68) 
CC[C@]1([H])C([N@](C2)CC3)[C@](C[C@]2([H])C1)(C(OC)=O)C4=C3C(C=C(OC)C=C5)=C5N4

>  <name>  (68) 
3-(2-Oxopropyl)voacangine

>  <InChI>  (68) 
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20?,22+/m0/s1

>  <rotatable bonds>  (68) 
3

>  <HBD>  (68) 
1

>  <HBA>  (68) 
4

>  <molwt>  (68) 
368.209992756

>  <pubchem cid>  (68) 
None

>  <species>  (68) 
T. divaricata;T. pauciflora

>  <references>  (68) 
23944995;1423760

>  <activities>  (68) 
Analgesic;Cytotoxicity

$$$$

     RDKit          2D

 54 63  0  0  0  0  0  0  0  0999 V2000
    7.4862  -14.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271  -13.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4504  -14.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4349   -9.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6511  -13.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618  -11.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1338  -10.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4582  -10.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5107  -12.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387  -13.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142  -12.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5047  -13.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 19 22  2  0
 18 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 18 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 13 40  2  0
 10 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  1  0
 42 45  1  0
 46 45  1  6
 46 47  1  0
  7 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 48  1  0
 54  6  1  0
 41  5  1  0
 47  5  1  0
 46 11  1  0
 38 33  1  0
 39 29  1  0
 32 16  1  0
 24 15  1  0
 26 17  1  0
M  END
>  <canonical_smiles>  (69) 
O=[C@@](OC)[C@]34C2=C(CCN([C@H]5CC(C[C@H]9N8C%10[C@@]([C@](OC)=O)(C[C@@H]9C[C@@H]%10CC)C7=C(CC8)C6=CC=CC=C6N7)=O)C3[C@H](CC)C[C@H]5C4)C1=CC=CC=C1N2

>  <name>  (69) 
3,3′-(Oxopropyl)dicoronaridine

>  <InChI>  (69) 
InChI=1S/C45H54N4O5/c1-5-25-19-27-23-44(42(51)53-3)38-32(30-11-7-9-13-34(30)46-38)15-17-48(40(25)44)36(27)21-29(50)22-37-28-20-26(6-2)41-45(24-28,43(52)54-4)39-33(16-18-49(37)41)31-12-8-10-14-35(31)47-39/h7-14,25-28,36-37,40-41,46-47H,5-6,15-24H2,1-4H3/t25-,26+,27-,28-,36+,37-,40?,41?,44+,45+/m0/s1

>  <rotatable bonds>  (69) 
8

>  <HBD>  (69) 
2

>  <HBA>  (69) 
7

>  <molwt>  (69) 
730.409420828

>  <pubchem cid>  (69) 
None

>  <species>  (69) 
T. bufalina

>  <references>  (69) 
29689587

>  <activities>  (69) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -1.6298    1.5629    2.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    1.7428    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    2.9459    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    4.0504    2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.6175    0.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2162   -1.9525   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -1.6502   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0122    0.6424   -1.8977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    1.0141   -0.6557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1052   -0.1433   -0.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5849    0.0588    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -0.9046    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -1.6285   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.1229   -0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3656   -0.5672    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 24 23  1  1
 24 25  1  0
 19  5  1  0
 25  5  1  0
 14  6  1  0
 13  8  1  0
 24 15  1  0
M  END
>  <canonical_smiles>  (70) 
O=C(OC)[C@]12C3=NC4=C(C=CC=C4)C3(C5)CCN[C@H]1[C@H](CC)C[C@H]5C2

>  <name>  (70) 
3,7-Coronaridine isoindolenine

>  <InChI>  (70) 
InChI=1S/C21H26N2O2/c1-3-14-10-13-11-20-8-9-22-17(14)21(12-13,19(24)25-2)18(20)23-16-7-5-4-6-15(16)20/h4-7,13-14,17,22H,3,8-12H2,1-2H3/t13-,14-,17+,20?,21+/m1/s1

>  <rotatable bonds>  (70) 
2

>  <HBD>  (70) 
1

>  <HBA>  (70) 
4

>  <molwt>  (70) 
338.199428072

>  <pubchem cid>  (70) 
None

>  <species>  (70) 
T. peduncularis

>  <references>  (70) 
37764440

>  <activities>  (70) 
Antiproliferative;Cytotoxicity

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
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    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -7.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  5 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 20 25  2  0
 25 26  1  0
 15  6  1  0
 12  7  1  0
 19  9  1  0
 26 18  1  0
 25 24  1  0
M  END
>  <canonical_smiles>  (71) 
O=C(OC)[C@]([C@H]1[N@]2CC3)(C[C@@H](C2O)C[C@H]1CC)C4=C3C(C=CC=C5)=C5N4

>  <name>  (71) 
3-Hydroxy coronaridine

>  <InChI>  (71) 
InChI=1S/C21H26N2O3/c1-3-12-10-13-11-21(20(25)26-2)17-15(8-9-23(18(12)21)19(13)24)14-6-4-5-7-16(14)22-17/h4-7,12-13,18-19,22,24H,3,8-11H2,1-2H3/t12-,13+,18+,19?,21-/m1/s1

>  <rotatable bonds>  (71) 
2

>  <HBD>  (71) 
2

>  <HBA>  (71) 
4

>  <molwt>  (71) 
354.194342692

>  <pubchem cid>  (71) 
None

>  <species>  (71) 
T. divaricata

>  <references>  (71) 
37764440

>  <activities>  (71) 
Cytotoxicity

$$$$

     RDKit          3D

 54 66  0  0  0  0  0  0  0  0999 V2000
    2.5676    0.5675   -0.0047 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248   -0.9570    0.5075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5137   -1.8226    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -1.3581    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426   -2.2625    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -3.5577    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025   -4.5036    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1732    0.6796    0.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    2.0199    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0885    4.3636    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    4.4892   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    3.3335   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0964    0.3156   -1.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5342    1.6920   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7346    0.5282    0.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7759    1.3288    1.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9354    0.6101    2.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0600    1.8045    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776    2.2400    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833    1.1417   -0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -0.1009    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   -1.0353    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    2.7166    1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    2.5041    3.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498    1.1697    3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    1.1462   -0.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9534   -0.4662   -0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2372   -0.7125   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -1.1324   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -1.4356   -3.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.8546   -4.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -2.1664   -5.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -1.3195   -4.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -0.9040   -3.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.6084   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -0.8441    0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3196   -1.7343    1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -1.1649   -1.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.4431   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.6909   -0.4691 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7946   -2.6091    0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -2.0494    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.9417    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  1
 25 24  1  1
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  0
 27 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 45 46  2  0
 25 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  0
 23 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  1  0
 17  1  1  0
  1 20  1  6
 51  2  1  0
 54  2  1  0
 17  9  1  0
 16 11  1  0
 50 23  1  0
 36 28  1  0
 37 31  1  1
 38 33  1  1
 47 38  1  0
 46 39  1  0
 49 40  1  0
M  END
>  <canonical_smiles>  (72) 
[H][C@]12[C@]34CC(C(OC)=O)=C5NC6=CC=CC=C6[C@@]51CCN2[C@H](O)[C@]7(C[C@@](C[C@@]([C@@H]8CCN9CC%10)(CCO8)[C@@]9([H])[C@@]%11%10C%12=C%13C(OC)=CC=C%12)([H])[C@]%11(O)N%13C7)[C@@H]3OCC4

>  <name>  (72) 
3-Hydroxyvobtusine

>  <InChI>  (72) 
InChI=1S/C43H50N4O7/c1-51-29-9-5-7-27-31(29)47-23-40(21-24-20-38-13-18-53-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)50)36-39(14-19-54-36)22-25(33(48)52-2)32-41(11-17-46(34(39)41)37(40)49)26-6-3-4-8-28(26)44-32/h3-9,24,30,34-37,44,49-50H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+/m0/s1

>  <rotatable bonds>  (72) 
2

>  <HBD>  (72) 
3

>  <HBA>  (72) 
11

>  <molwt>  (72) 
734.3679499400001

>  <pubchem cid>  (72) 
None

>  <species>  (72) 
T. sphaerocarpa

>  <references>  (72) 
19711971

>  <activities>  (72) 
Cytotoxicity

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.7163   -2.2994   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -2.5817   -1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -3.7141   -1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -3.0569    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -1.1026   -0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0006   -1.0679    0.8267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3938    0.4360    0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.5958   -0.2860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1213    1.9617   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    3.0653   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    3.6978    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    3.5213    0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   -0.3523   -1.6250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -0.6060   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.7841   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -1.6664    0.5035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2054   -3.2236    0.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7939   -3.6443    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -3.8055   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.2270    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.1698    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    0.8608    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.0307   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    0.0677   -1.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    1.0417   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    1.5521    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    2.5667    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    3.0607    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    2.5632   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.5479   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  5  1  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  1
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  6
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 14  5  1  0
 23  5  1  0
 16  6  1  0
 26 22  1  0
 25 30  1  0
M  END
>  <canonical_smiles>  (73) 
C(OC)(=O)[C@]12[C@]3([N@]([C@@H](CC(C)=O)[C@@](C1)(C[C@]3([C@@H](C)O)[H])[H])CCC4=C2NC=5C4=CC=CC5)[H]

>  <name>  (73) 
3-Ketopropyl-19R-heyneanine

>  <InChI>  (73) 
InChI=1S/C24H30N2O4/c1-13(27)10-20-15-11-18(14(2)28)22-24(12-15,23(29)30-3)21-17(8-9-26(20)22)16-6-4-5-7-19(16)25-21/h4-7,14-15,18,20,22,25,28H,8-12H2,1-3H3/t14-,15-,18+,20+,22+,24-/m1/s1

>  <rotatable bonds>  (73) 
4

>  <HBD>  (73) 
2

>  <HBA>  (73) 
5

>  <molwt>  (73) 
410.22055744

>  <pubchem cid>  (73) 
None

>  <species>  (73) 
T. bufalina

>  <references>  (73) 
31302343

>  <activities>  (73) 
Inhibitory

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.1518   -2.3776    1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.2953    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -1.5814   -0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7946   -0.3623   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.1998   -2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.0177   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.1178   -0.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4640   -2.4828   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -3.1246   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -4.4265   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -3.0775    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -0.7799    0.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3855    0.6625   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    1.4156    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    1.7815    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    0.9174    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.2601   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.6811   -0.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.1997   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    0.1786   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152    1.2197   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    2.2343    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    2.2464    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    1.2113    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    0.6942   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    1.7231   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    3.1781    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    3.7335    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    1.3885   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 12  3  1  0
 25  4  1  0
 17  7  1  0
 24 16  1  0
 24 19  1  0
M  END
>  <canonical_smiles>  (74) 
CC[C@H]1C2CC[C@]3(C(OC)=O)[C@@]1([H])N(CCC4=C3NC5=CC=CC=C45)C2C(CC)=O

>  <name>  (74) 
3-Ketopropyl coronaridine

>  <InChI>  (74) 
InChI=1S/C24H30N2O3/c1-4-14-16-10-12-24(23(28)29-3)21-17(15-8-6-7-9-18(15)25-21)11-13-26(22(14)24)20(16)19(27)5-2/h6-9,14,16,20,22,25H,4-5,10-13H2,1-3H3/t14-,16?,20?,22-,24+/m0/s1

>  <rotatable bonds>  (74) 
4

>  <HBD>  (74) 
1

>  <HBA>  (74) 
4

>  <molwt>  (74) 
394.22564281999996

>  <pubchem cid>  (74) 
None

>  <species>  (74) 
T. dichotoma;T. ventricosa

>  <references>  (74) 
6484030;33459049

>  <activities>  (74) 
Antileishmanial;Convulsive;Cytotoxicity;Spasmolytic

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -3.7022    2.6824    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    1.6556    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.1995    0.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3117    0.1994   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -0.2667   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -1.0510   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -0.8095    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1039   -1.8275    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -1.7628    2.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -2.7709    3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -2.8793    0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    0.6618    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9599    1.3559   -0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    2.3836   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    1.5841   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.4285   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.5817    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -1.3378    0.7712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -0.8620    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.3084    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.5943    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.9911    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -2.1330    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388    0.5325   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    1.2241   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    2.3764   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.9376   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.2581   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.0712   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.6254   -2.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 13 29  1  0
 29 30  2  0
 12  3  1  0
 29  5  1  0
 17  7  1  0
 28 16  1  0
 28 19  1  0
M  END
>  <canonical_smiles>  (75) 
CC[C@H]1CC2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=CC(OC)=C(OC)C=C45)C2=O

>  <name>  (75) 
3-Oxoconopharyngine

>  <InChI>  (75) 
InChI=1S/C23H28N2O5/c1-5-12-8-13-11-23(22(27)30-4)19-14(6-7-25(20(12)23)21(13)26)15-9-17(28-2)18(29-3)10-16(15)24-19/h9-10,12-13,20,24H,5-8,11H2,1-4H3/t12-,13?,20-,23+/m0/s1

>  <rotatable bonds>  (75) 
4

>  <HBD>  (75) 
1

>  <HBA>  (75) 
5

>  <molwt>  (75) 
412.1998219959999

>  <pubchem cid>  (75) 
None

>  <species>  (75) 
T. chippii

>  <references>  (75) 
4031898

>  <activities>  (75) 
Antimicrobial

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
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 29 30  2  0
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M  END
>  <canonical_smiles>  (76) 
CC[C@@H]3[C@@H]4C[C@@H]([C@]5=C(NC7=C6CCN(C9=O)C8C(C(OC)=O)7CC9C[C@@H]8CC)C6=CC=C5OC)C2=C(C[C@@H]([C@@H]4C(OC)=O)N(C)C3)C1=CC=CC=C1N2

>  <name>  (76) 
3′-Oxotabernaelegantine C

>  <InChI>  (76) 
InChI=1S/C43H52N4O6/c1-7-22-17-24-20-43(42(50)53-6)38-27(15-16-47(39(22)43)40(24)48)26-13-14-33(51-4)35(37(26)45-38)30-18-28-23(8-2)21-46(3)32(34(28)41(49)52-5)19-29-25-11-9-10-12-31(25)44-36(29)30/h9-14,22-24,28,30,32,34,39,44-45H,7-8,15-21H2,1-6H3/t22-,23-,24?,28-,30-,32-,34+,39?,43?/m0/s1

>  <rotatable bonds>  (76) 
6

>  <HBD>  (76) 
2

>  <HBA>  (76) 
7

>  <molwt>  (76) 
720.3886853839999

>  <pubchem cid>  (76) 
None

>  <species>  (76) 
T. elegans

>  <references>  (76) 
27704811

>  <activities>  (76) 
Cytotoxicity

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0
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 37 23  1  0
 30 25  1  0
 44 36  1  0
 44 39  1  0
M  END
>  <canonical_smiles>  (77) 
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=C4C=CC(=C5[C@@H]6C[C@H]7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC

>  <name>  (77) 
3′-Oxotabernaelegantine D

>  <InChI>  (77) 
InChI=1S/C43H52N4O6/c1-7-22-17-24-20-43(42(50)53-6)38-27(15-16-47(39(22)43)40(24)48)26-13-14-33(51-4)35(37(26)45-38)30-18-28-23(8-2)21-46(3)32(34(28)41(49)52-5)19-29-25-11-9-10-12-31(25)44-36(29)30/h9-14,22-24,28,30,32,34,39,44-45H,7-8,15-21H2,1-6H3/t22-,23+,24+,28-,30-,32-,34-,39-,43+/m0/s1

>  <rotatable bonds>  (77) 
6

>  <HBD>  (77) 
2

>  <HBA>  (77) 
7

>  <molwt>  (77) 
720.388685384

>  <pubchem cid>  (77) 
None

>  <species>  (77) 
T. elegans

>  <references>  (77) 
27704811

>  <activities>  (77) 
Cytotoxicity

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <canonical_smiles>  (78) 
CC[C@@]12CC(C(OC)=O)=C3[C@@]4(C5=CC=CC=C5N3)[C@]1([H])N(C(C=C2)=O)CC4

>  <name>  (78) 
3-Oxotabersonine

>  <InChI>  (78) 
InChI=1S/C21H22N2O3/c1-3-20-9-8-16(24)23-11-10-21(19(20)23)14-6-4-5-7-15(14)22-17(21)13(12-20)18(25)26-2/h4-9,19,22H,3,10-12H2,1-2H3/t19-,20-,21-/m1/s1

>  <rotatable bonds>  (78) 
2

>  <HBD>  (78) 
1

>  <HBA>  (78) 
4

>  <molwt>  (78) 
350.16304256399997

>  <pubchem cid>  (78) 
135679877

>  <species>  (78) 
T. corymbosa;T. cymosa

>  <references>  (78) 
34205626;29758521

>  <activities>  (78) 
Anticancer;Antiinflammatory;Antioxidant;Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.1337    2.1842   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    0.6869   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.3164   -0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7507   -1.2249   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -1.9707    0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8866   -0.7790    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    0.2695    0.8808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9591    0.5700   -0.5869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4628   -0.7595   -1.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -1.9680   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -3.0337   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -0.6961   -2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    0.2029   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.0662   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    0.0990    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.0733    1.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -0.2172    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.1320   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.2378   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -0.4357   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -0.5203    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -0.4176    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -0.5561   -1.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -0.4792   -2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    1.5391    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    2.2940    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    2.0140    2.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    3.2590    2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
  7 25  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 10  5  1  0
 15  7  1  0
 18 14  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (79) 
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC

>  <name>  (79) 
3-Oxovoacangine

>  <InChI>  (79) 
InChI=1S/C22H26N2O4/c1-4-12-9-13-11-22(21(26)28-3)18-15(7-8-24(19(12)22)20(13)25)16-10-14(27-2)5-6-17(16)23-18/h5-6,10,12-13,19,23H,4,7-9,11H2,1-3H3/t12-,13+,19-,22+/m0/s1

>  <rotatable bonds>  (79) 
3

>  <HBD>  (79) 
1

>  <HBA>  (79) 
4

>  <molwt>  (79) 
382.1892573119999

>  <pubchem cid>  (79) 
12110672

>  <species>  (79) 
T. cymosa;T. divaricata

>  <references>  (79) 
34201900;17191876

>  <activities>  (79) 
Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.7921   -3.3176    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.3402    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -2.5118    1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -3.8136    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -1.0038    0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3454   -0.0870    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -0.7888    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.9837    2.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7719   -2.6154    2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -1.0771    3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -1.5419   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -0.5994   -0.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8936   -1.0112   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.2031    0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.9028   -0.8849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8487    1.0273    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313    2.3486   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    2.8886    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    3.0539   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    2.0610    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    1.8968   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    0.8070   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -0.4143    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -1.1156    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.4037    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -0.6751    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.3148    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    1.5313   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    2.4679   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    2.1874   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    1.7997   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    0.8102   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
  7 11  1  0
 12 11  1  6
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 23  5  1  0
 32 25  1  0
 32 22  1  0
 13  5  1  0
 15 12  1  0
M  END
>  <canonical_smiles>  (80) 
O=[C@@](OC)[C@@]14C(C([C@H](O)C)C[C@H]5C4)N([C@@H]5CC(C)=O)CCC3=C1NC2=CC=C(OC)C=C23

>  <name>  (80) 
(3R,19R)-19-Hydroxy-3-(2-oxopropyl)voacangine

>  <InChI>  (80) 
InChI=1S/C25H32N2O5/c1-13(28)9-21-15-10-18(14(2)29)23-25(12-15,24(30)32-4)22-17(7-8-27(21)23)19-11-16(31-3)5-6-20(19)26-22/h5-6,11,14-15,18,21,23,26,29H,7-10,12H2,1-4H3/t14-,15+,18?,21-,23?,25-/m1/s1

>  <rotatable bonds>  (80) 
5

>  <HBD>  (80) 
2

>  <HBA>  (80) 
6

>  <molwt>  (80) 
440.23112212399997

>  <pubchem cid>  (80) 
None

>  <species>  (80) 
T. divaricata

>  <references>  (80) 
31724098

>  <activities>  (80) 


$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.0201   -2.4305   -2.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -2.0752   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -2.9913   -0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -4.3204   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.7326   -0.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5241   -0.1669   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    0.7106    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    1.3928    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.4117    1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.1569    1.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    1.2792    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    1.6110    0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    2.6676    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672    2.8501    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.1998    0.4610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9332   -1.7512   -0.1055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5923   -1.7156    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.6966    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.4582   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.0358   -0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6245    0.1792   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.8840    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    1.6550    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.6343    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    2.3572    0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.2915    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    0.8470   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.0647   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    0.0958   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.5148   -1.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 10  1  1
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 20 19  1  6
 20 21  1  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 15  5  1  0
 21  5  1  0
 30  6  1  0
 20 11  1  0
 29 22  1  0
M  END
>  <canonical_smiles>  (81) 
O=C(OC)[C@]12C3=C(CCN(C4OCC)[C@@]1([H])[C@](CC)([H])C[C@@]4([H])C2)C5=CC(OC)=CC=C5N3

>  <name>  (81) 
(3R/3S)-Ethoxyvoacangine

>  <InChI>  (81) 
InChI=1S/C24H32N2O4/c1-5-14-11-15-13-24(23(27)29-4)20-17(9-10-26(21(14)24)22(15)30-6-2)18-12-16(28-3)7-8-19(18)25-20/h7-8,12,14-15,21-22,25H,5-6,9-11,13H2,1-4H3/t14-,15-,21-,22?,24+/m0/s1

>  <rotatable bonds>  (81) 
5

>  <HBD>  (81) 
1

>  <HBA>  (81) 
5

>  <molwt>  (81) 
412.236207504

>  <pubchem cid>  (81) 
None

>  <species>  (81) 
T. divaricata

>  <references>  (81) 
17191876

>  <activities>  (81) 
Cytotoxicity

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -6.6080   -3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    0.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -3.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    0.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -5.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317   -6.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  3  2  1  6
  3  4  1  0
  4  5  1  6
  4  6  1  0
  3  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  0
 23 25  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  1  6
 30 31  1  0
 24  1  1  0
 29  1  1  0
 23  7  1  0
 22 11  1  0
 22 15  1  0
M  END
>  <canonical_smiles>  (82) 
[H][C@@]12C[C@]([H])([C@H](C)O)[C@@]3([H])N(CC[C@@]4(C(=O)NC5=CC(OC)=CC=C45)[C@]3(C1)C(=O)OC)[C@@H]2OC

>  <name>  (82) 
(3R)-7,19-Di-epi-3-methoxytabernoxidine

>  <InChI>  (82) 
InChI=1S/C23H30N2O6/c1-12(26)15-9-13-11-23(21(28)31-4)18(15)25(19(13)30-3)8-7-22(23)16-6-5-14(29-2)10-17(16)24-20(22)27/h5-6,10,12-13,15,18-19,26H,7-9,11H2,1-4H3,(H,24,27)/t12-,13+,15+,18+,19+,22+,23-/m0/s1

>  <rotatable bonds>  (82) 
4

>  <HBD>  (82) 
2

>  <HBA>  (82) 
7

>  <molwt>  (82) 
430.21038667999994

>  <pubchem cid>  (82) 
None

>  <species>  (82) 
T. divaricata

>  <references>  (82) 
31724098

>  <activities>  (82) 


$$$$

     RDKit          3D

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 24  1  1  0
 26  8  1  0
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M  END
>  <canonical_smiles>  (83) 
[H][C@]12C[C@]([C@@H](O)C)([H])CN3[C@@]1([H])[C@@]4(C5=CC=CC=C5NC4=C(C(OC)=O)C2)CC3

>  <name>  (83) 
(3R,7S,14R,19S,20R)-19-Hydroxypseudovincadifformine

>  <InChI>  (83) 
InChI=1S/C21H26N2O3/c1-12(24)14-9-13-10-15(20(25)26-2)18-21(7-8-23(11-14)19(13)21)16-5-3-4-6-17(16)22-18/h3-6,12-14,19,22,24H,7-11H2,1-2H3/t12-,13+,14+,19+,21+/m0/s1

>  <rotatable bonds>  (83) 
2

>  <HBD>  (83) 
2

>  <HBA>  (83) 
5

>  <molwt>  (83) 
354.19434269199996

>  <pubchem cid>  (83) 
None

>  <species>  (83) 
T. bufalina

>  <references>  (83) 
30411487

>  <activities>  (83) 
Cytotoxicity

$$$$

     RDKit          3D

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 23 22  1  6
 23 24  1  0
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 48  5  1  0
 13  7  1  0
 16 12  1  0
 22 15  1  0
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M  END
>  <canonical_smiles>  (84) 
CC[C@H]1C[C@@H]2CC3[C@H]1[N@@](CCC4=C3NC5=C4C=CC(OC)=C5[C@H]6C[C@@H]7[C@H](C(OC)=O)[C@@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)C2O

>  <name>  (84) 
3R and 3S-Hydroxy-16-decarbomethoxyconodurine

>  <InChI>  (84) 
InChI=1S/C41H50N4O4/c1-6-21-16-23-17-30-36-26(14-15-45(39(21)30)40(23)46)25-12-13-33(48-4)35(38(25)43-36)29-18-27-22(7-2)20-44(3)32(34(27)41(47)49-5)19-28-24-10-8-9-11-31(24)42-37(28)29/h7-13,21,23,27,29-30,32,34,39-40,42-43,46H,6,14-20H2,1-5H3/b22-7-/t21-,23+,27-,29+,30?,32-,34-,39-,40?/m0/s1

>  <rotatable bonds>  (84) 
4

>  <HBD>  (84) 
3

>  <HBA>  (84) 
6

>  <molwt>  (84) 
662.38320608

>  <pubchem cid>  (84) 
None

>  <species>  (84) 
T. chippii

>  <references>  (84) 
4031898

>  <activities>  (84) 
Antimicrobial

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
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 52 53  1  0
 12  3  1  0
 52  5  1  0
 17  7  1  0
 51 16  1  0
 51 19  1  0
 39 22  1  0
 34 24  1  0
 46 38  1  0
 46 41  1  0
M  END
>  <canonical_smiles>  (85) 
CC[C@H]1C[C@H]2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=CC([C@H]6C[C@@H]7C(C(OC)=O)[C@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)=C(OC)C=C45)C2O

>  <name>  (85) 
3R and 3S-Hydroxyvoacamine

>  <InChI>  (85) 
InChI=1S/C43H52N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-19-35(51-4)29(17-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h8-12,17,19,22,24,27,30,34,36,39-40,44-45,48H,7,13-16,18,20-21H2,1-6H3/b23-8-/t22-,24-,27-,30+,34+,36?,39-,40?,43+/m0/s1

>  <rotatable bonds>  (85) 
5

>  <HBD>  (85) 
3

>  <HBA>  (85) 
8

>  <molwt>  (85) 
720.388685384

>  <pubchem cid>  (85) 
None

>  <species>  (85) 
T. chippii

>  <references>  (85) 
4031898

>  <activities>  (85) 
Antimicrobial

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    2.8043    0.8188    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.4026    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2554    0.4510   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -0.0804   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 17 20  2  0
 13 21  1  0
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 28 29  1  0
  4 16  1  6
 15  7  1  0
 22 12  1  0
 29 21  1  0
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M  END
>  <canonical_smiles>  (86) 
C[C@H](O)[C@]1([H])C(N([C@H]2OCC)CC3)[C@](CC2([H])C1)(C(OC)=O)C4=C3C(C=CC=C5)=C5N4

>  <name>  (86) 
3R/S-Ethoxyheyneanine

>  <InChI>  (86) 
InChI=1S/C23H30N2O4/c1-4-29-21-14-11-17(13(2)26)20-23(12-14,22(27)28-3)19-16(9-10-25(20)21)15-7-5-6-8-18(15)24-19/h5-8,13-14,17,20-21,24,26H,4,9-12H2,1-3H3/t13-,14?,17+,20?,21-,23+/m0/s1

>  <rotatable bonds>  (86) 
4

>  <HBD>  (86) 
2

>  <HBA>  (86) 
5

>  <molwt>  (86) 
398.22055744

>  <pubchem cid>  (86) 
None

>  <species>  (86) 
T. corymbosa

>  <references>  (86) 
12027738

>  <activities>  (86) 


$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
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  4  3  1  6
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  8  9  1  0
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 10 11  2  0
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 12  1  1  0
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M  END
>  <canonical_smiles>  (87) 
[H][C@@]12[C@H](C[C@H]3[C@@H](O)[N@@]1CCC4=C([C@]2(C(OC)=O)C3)NC5=CC(OC)=C([C@]6(C[C@@H]7[C@H](C(OC)=O)[C@@H](N(C/C7=C/C)C)CC8=C6NC9=CC=CC=C89)[H])C=C45)CC

>  <name>  (87) 
3R/S-Hydroxyconoduramine

>  <InChI>  (87) 
InChI=1S/C43H52N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h8-12,17,19,22,24,27,30,34,36,39-40,44-45,48H,7,13-16,18,20-21H2,1-6H3/b23-8-/t22-,24+,27-,30+,34-,36-,39-,40+,43+/m0/s1

>  <rotatable bonds>  (87) 
5

>  <HBD>  (87) 
3

>  <HBA>  (87) 
8

>  <molwt>  (87) 
720.3886853839999

>  <pubchem cid>  (87) 
None

>  <species>  (87) 
T. chippii

>  <references>  (87) 
4031898

>  <activities>  (87) 
Antimicrobial

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
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   -3.0019    2.2827    3.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    1.9623    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    1.5452    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.6190    0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  2  0
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 23 24  1  0
 24 25  1  0
 23 26  2  0
 27 26  1  6
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 31 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 35 42  1  6
 42 43  1  0
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 45 46  1  0
 46 47  2  0
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 49 50  1  0
 50 51  2  0
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 52 53  1  0
 12  3  1  0
 52  5  1  0
 17  7  1  0
 20 16  1  0
 26 19  1  0
 44 27  1  0
 39 29  1  0
 51 43  1  0
 51 46  1  0
M  END
>  <canonical_smiles>  (88) 
CC[C@H]1C[C@@H]2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=C4C=CC(OC)=C5[C@H]6C[C@@H]7[C@H](C(OC)=O)[C@@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)C2O

>  <name>  (88) 
3R/S-Hydroxyconodurine

>  <InChI>  (88) 
InChI=1S/C43H52N4O6/c1-7-22-17-24-20-43(42(50)53-6)38-27(15-16-47(39(22)43)40(24)48)26-13-14-33(51-4)35(37(26)45-38)30-18-28-23(8-2)21-46(3)32(34(28)41(49)52-5)19-29-25-11-9-10-12-31(25)44-36(29)30/h8-14,22,24,28,30,32,34,39-40,44-45,48H,7,15-21H2,1-6H3/b23-8-/t22-,24+,28-,30+,32-,34-,39-,40?,43+/m0/s1

>  <rotatable bonds>  (88) 
5

>  <HBD>  (88) 
3

>  <HBA>  (88) 
8

>  <molwt>  (88) 
720.3886853839999

>  <pubchem cid>  (88) 
None

>  <species>  (88) 
T. chippii

>  <references>  (88) 
4031898

>  <activities>  (88) 
Antimicrobial

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   -1.0601    2.7239    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0955   -0.8667    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2560    0.8720   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.1501   -1.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5440   -0.9730   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -1.1740    2.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  1  0
 15 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 20  1  6
 23 24  1  0
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 24 27  1  0
 28 27  1  1
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  3 30  2  0
 23  4  1  0
 29  4  1  0
 14  7  1  0
 17  8  1  0
 28 21  1  0
M  END
>  <canonical_smiles>  (89) 
COC([C@]12C(NC3=C4C=C(C(OC)=C3)OC)=C4CC[N@](C5O)[C@H]1[C@H](CC)C[C@@H]5C2)=O

>  <name>  (89) 
3R/S-Hydroxyconopharyngine

>  <InChI>  (89) 
InChI=1S/C23H30N2O5/c1-5-12-8-13-11-23(22(27)30-4)19-14(6-7-25(20(12)23)21(13)26)15-9-17(28-2)18(29-3)10-16(15)24-19/h9-10,12-13,20-21,24,26H,5-8,11H2,1-4H3/t12-,13-,20+,21?,23-/m1/s1

>  <rotatable bonds>  (89) 
4

>  <HBD>  (89) 
2

>  <HBA>  (89) 
6

>  <molwt>  (89) 
414.21547205999997

>  <pubchem cid>  (89) 
None

>  <species>  (89) 
T. chippii

>  <references>  (89) 
4031898

>  <activities>  (89) 
Antimicrobial

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
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    6.5109    0.3282    1.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8397   -1.4024    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 26 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 30 37  1  1
 37 38  1  0
 38 39  2  0
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 50 51  2  0
 13 52  1  0
 12  3  1  0
 52  5  1  0
 17  7  1  0
 51 16  1  0
 51 19  1  0
 39 22  1  0
 34 24  1  0
 46 38  1  0
 46 41  1  0
M  END
>  <canonical_smiles>  (90) 
CC[C@H]1C[C@H]2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=CC([C@H]6C[C@@H]7[C@@H](C(OC)=O)[C@@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)=C(OC)C=C45)C2

>  <name>  (90) 
3'-R/S-Hydroxyvoacamine

>  <InChI>  (90) 
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35-,37+,40-,43+/m0/s1

>  <rotatable bonds>  (90) 
5

>  <HBD>  (90) 
2

>  <HBA>  (90) 
7

>  <molwt>  (90) 
704.393770764

>  <pubchem cid>  (90) 
23375813

>  <species>  (90) 
T. chippii;T. divaricata

>  <references>  (90) 
23375813;4031898

>  <activities>  (90) 
Antimicrobial;Inhibitory

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 21  1  1  0
 13  1  1  0
 17  3  1  0
 30  8  1  0
 29 22  1  0
M  END
>  <canonical_smiles>  (91) 
[H][C@]12C[C@]3(C(OC)=O)C4=C(CCN([C@]2([H])C(O)C)[C@@]3([H])[C@@H](CC)C1)C5=CC(OC)=CC=C5N4

>  <name>  (91) 
3S-(24R-Hydroxyethyl)coronaridine

>  <InChI>  (91) 
InChI=1S/C24H32N2O4/c1-5-14-10-15-12-24(23(28)30-4)21-17(8-9-26(22(14)24)20(15)13(2)27)18-11-16(29-3)6-7-19(18)25-21/h6-7,11,13-15,20,22,25,27H,5,8-10,12H2,1-4H3/t13?,14-,15+,20+,22-,24-/m0/s1

>  <rotatable bonds>  (91) 
4

>  <HBD>  (91) 
2

>  <HBA>  (91) 
5

>  <molwt>  (91) 
412.236207504

>  <pubchem cid>  (91) 
None

>  <species>  (91) 
T. bufalina

>  <references>  (91) 
35074605

>  <activities>  (91) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -2.6370   -2.0982    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.3987    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.7274    0.4206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1069   -0.8864   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -0.2553   -1.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8450   -1.1880   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.9581   -0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0919   -0.6088    0.9211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7621    0.7126    0.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    1.0241   -0.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7043    2.0783   -1.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7851    2.8722    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.2172   -0.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    1.6363    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    2.2028    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    1.2083    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.1145   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -0.5268   -0.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.4431   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.5082   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.6885   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    2.8254   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    2.7220    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    1.5640   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -2.3341    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -2.5755    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -3.3615    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074   -4.6696    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  1
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 10  5  1  0
 17  7  1  0
 24 16  1  0
 24 19  1  0
M  END
>  <canonical_smiles>  (92) 
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N([C@@H]2[C@H](C)O)CCC4=C3NC5=CC=CC=C45)C(=O)OC

>  <name>  (92) 
3S-(24S-Hydroxyethyl)coronaridine

>  <InChI>  (92) 
InChI=1S/C23H30N2O3/c1-4-14-11-15-12-23(22(27)28-3)20-17(16-7-5-6-8-18(16)24-20)9-10-25(21(14)23)19(15)13(2)26/h5-8,13-15,19,21,24,26H,4,9-12H2,1-3H3/t13-,14-,15+,19+,21-,23+/m0/s1

>  <rotatable bonds>  (92) 
3

>  <HBD>  (92) 
2

>  <HBA>  (92) 
4

>  <molwt>  (92) 
382.2256428199999

>  <pubchem cid>  (92) 
139201776

>  <species>  (92) 
T. bufalina

>  <references>  (92) 
35074605

>  <activities>  (92) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -5.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -7.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -7.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -6.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -6.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -7.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -9.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -8.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 14 10  1  1
 14 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 19 18  1  1
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 14  5  1  0
 20  5  1  0
 27  6  1  0
 19 11  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (93) 
O=C(OC)[C@]12C3=C(CCN(C4C#N)[C@@]1([H])[C@](CC)([H])C[C@@]4([H])C2)C5=CC=CC=C5N3

>  <name>  (93) 
(3S)-3-Cyanocoronaridine

>  <InChI>  (93) 
InChI=1S/C22H25N3O2/c1-3-13-10-14-11-22(21(26)27-2)19-16(15-6-4-5-7-17(15)24-19)8-9-25(20(13)22)18(14)12-23/h4-7,13-14,18,20,24H,3,8-11H2,1-2H3/t13-,14-,18?,20-,22+/m0/s1

>  <rotatable bonds>  (93) 
2

>  <HBD>  (93) 
1

>  <HBA>  (93) 
4

>  <molwt>  (93) 
363.19467704000004

>  <pubchem cid>  (93) 
None

>  <species>  (93) 
T. divaricata

>  <references>  (93) 
17191876

>  <activities>  (93) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -1.8797    2.4340    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    1.6072    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    1.9895    2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    3.2469    3.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    0.2908    0.9328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5213    0.1614    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.8464   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -2.0324   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -1.4314   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -1.0606   -0.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -2.0780    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -2.5109   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -2.8729   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    0.4260   -0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2146    0.8595    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1125    0.3500   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.2328   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.3304    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313   -0.6891    0.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1816   -0.7706    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -0.5768   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -1.2579   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.7626   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    0.3993   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.8968   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    0.2419   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.0660   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.5942   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    1.0487    0.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 14 10  1  1
 14 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 19 18  1  1
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 14  5  1  0
 20  5  1  0
 29  6  1  0
 19 11  1  0
 28 21  1  0
M  END
>  <canonical_smiles>  (94) 
O=C(OC)[C@]12C3=C(CCN(C4C#N)[C@@]1([H])[C@](CC)([H])C[C@@]4([H])C2)C5=CC=C(OC)C=C5N3

>  <name>  (94) 
(3S)-3-Cyanoisovoacangine

>  <InChI>  (94) 
InChI=1S/C23H27N3O3/c1-4-13-9-14-11-23(22(27)29-3)20-17(7-8-26(21(13)23)19(14)12-24)16-6-5-15(28-2)10-18(16)25-20/h5-6,10,13-14,19,21,25H,4,7-9,11H2,1-3H3/t13-,14-,19?,21-,23+/m0/s1

>  <rotatable bonds>  (94) 
3

>  <HBD>  (94) 
1

>  <HBA>  (94) 
5

>  <molwt>  (94) 
393.205241724

>  <pubchem cid>  (94) 
None

>  <species>  (94) 
T. divaricata

>  <references>  (94) 
17191876

>  <activities>  (94) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -3.5324    0.3361    2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    0.1770    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    1.2500    0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9073    1.0546   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -0.0714   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.0307   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    0.7898   -0.5177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3604    2.2274   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    3.0140   -1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    4.4317   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    2.8807    0.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.3465    0.7924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6519   -1.0482    0.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -2.0244    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -2.2090   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -1.0049    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    0.2913   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    1.0928    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    0.3248    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.5767    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4638    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -1.7774    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -2.0532    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.9961    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -1.1713   -0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2044   -2.4507   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -3.5534   -0.5723 N   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  6
 26 27  1  0
 12  3  1  0
 25  5  1  0
 17  7  1  0
 24 16  1  0
 24 19  1  0
M  RAD  1  27   3
M  END
>  <canonical_smiles>  (95) 
CC[C@]1([H])CC2C[C@@]3(C(OC)=O)[C@]1([H])N(CCC4=C3NC5=CC=CC=C45)[C@@H]2C[N]

>  <name>  (95) 
3S-Cyanocoronaridine

>  <InChI>  (95) 
InChI=1S/C22H27N3O2/c1-3-13-10-14-11-22(21(26)27-2)19-16(15-6-4-5-7-17(15)24-19)8-9-25(20(13)22)18(14)12-23/h4-7,13-14,18,20,24H,3,8-12H2,1-2H3/t13-,14?,18-,20-,22+/m1/s1

>  <rotatable bonds>  (95) 
3

>  <HBD>  (95) 
1

>  <HBA>  (95) 
3

>  <molwt>  (95) 
365.21032710400004

>  <pubchem cid>  (95) 
None

>  <species>  (95) 
T. divaricata

>  <references>  (95) 
24748755

>  <activities>  (95) 
Antibacterial

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -3.2205    2.5028    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    1.7154    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    0.1539    0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9593    0.4327    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -0.8701    0.5860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1509   -0.7421    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    0.4126    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    0.0526    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.8463   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.2763   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    1.0406   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    2.4501   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.0982   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -1.8759   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.3029    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.7627    0.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.7967    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.9788   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.0850   -0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.0335   -1.9724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6791   -1.1148   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -1.8916   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -0.3381   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    0.6186   -2.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -1.3139    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -1.4770    2.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.5417    2.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  6
  5 25  1  1
 25 26  1  0
 25 27  2  0
 23  3  1  0
 19  4  1  0
 22  5  1  0
 16  6  1  0
 15  8  1  0
M  END
>  <canonical_smiles>  (96) 
CC[C@@H]1C2[C@@]3(C4=C(C5=CC(OC)=CC=C5N4)CCN2[C@@H](C(C3)C1)O)C(O)=O

>  <name>  (96) 
3S-Hydroxyvoacangine

>  <InChI>  (96) 
InChI=1S/C21H26N2O4/c1-3-11-8-12-10-21(20(25)26)17-14(6-7-23(18(11)21)19(12)24)15-9-13(27-2)4-5-16(15)22-17/h4-5,9,11-12,18-19,22,24H,3,6-8,10H2,1-2H3,(H,25,26)/t11-,12?,18?,19+,21+/m0/s1

>  <rotatable bonds>  (96) 
3

>  <HBD>  (96) 
3

>  <HBA>  (96) 
4

>  <molwt>  (96) 
370.1892573119999

>  <pubchem cid>  (96) 
None

>  <species>  (96) 
T. pandacaqui

>  <references>  (96) 
17226201

>  <activities>  (96) 


$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -4.1085   -0.1015    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061   -0.5679    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.4668    1.6432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5683    0.9543    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    1.7087    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    2.6960    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    3.3382   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    4.3079   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    3.0254    1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    1.4072   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    0.4028    0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5490   -0.9815    0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5770   -1.5020    1.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -0.5702    2.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.7026    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.8724    1.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7161   -3.3005    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -4.5500    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -2.4174    2.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -1.4126    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    1.7683   -1.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.0037   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.1979   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.6370   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.6383   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.4754   -2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712   -2.3251   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    0.1796   -3.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    0.1323   -4.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.9886   -5.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.0049   -2.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 22  1  0
 23 11  1  0
 12  3  1  0
 20  3  1  0
 11 15  1  1
M  END
>  <canonical_smiles>  (97) 
CC[C@]34CC(C(OC)=O)=C([C@]52[C@H]3N(CC5)[C@H](CO)C=C4)NC1=C2C=C(OC)C(OC)=C1

>  <name>  (97) 
3S-Methyl-10-O-methyljerantinine A

>  <InChI>  (97) 
InChI=1S/C24H30N2O5/c1-5-23-7-6-14(13-27)26-9-8-24(22(23)26)16-10-18(29-2)19(30-3)11-17(16)25-20(24)15(12-23)21(28)31-4/h6-7,10-11,14,22,25,27H,5,8-9,12-13H2,1-4H3/t14-,22-,23-,24-/m0/s1

>  <rotatable bonds>  (97) 
5

>  <HBD>  (97) 
2

>  <HBA>  (97) 
7

>  <molwt>  (97) 
426.21547205999997

>  <pubchem cid>  (97) 
None

>  <species>  (97) 
T.  bovina

>  <references>  (97) 
37336417

>  <activities>  (97) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.9356   -2.0129    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -1.0426    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -1.1370    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -0.1997   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.8798   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    1.9935   -0.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.4719   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    1.9087   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.3420    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    3.8485    0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    5.2237    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    4.1313   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    0.9866    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.4372    0.3251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6655   -0.9978   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -0.4318   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.7173   -1.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2066    0.1074   -0.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1913   -0.3533   -2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.8231   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -2.0832   -0.9405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -2.4750    0.5011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3345   -4.0485    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -4.5630    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -2.7197    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -1.2589    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    1.0300   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.0324    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.1405    0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305    1.2046   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  2  1  0
 18  7  1  0
 18  4  1  0
 17 21  1  1
 26 14  1  0
M  END
>  <canonical_smiles>  (98) 
OC1=CC3=C(NC2=C(C(OC)=O)C[C@@]5(CC)[C@H]4[C@@]23CCN4[C@H](CO)CC5)C=C1OC

>  <name>  (98) 
3S-Methyljerantinine A

>  <InChI>  (98) 
InChI=1S/C23H30N2O5/c1-4-22-6-5-13(12-26)25-8-7-23(21(22)25)15-9-17(27)18(29-2)10-16(15)24-19(23)14(11-22)20(28)30-3/h9-10,13,21,24,26-27H,4-8,11-12H2,1-3H3/t13-,21-,22-,23+/m0/s1

>  <rotatable bonds>  (98) 
4

>  <HBD>  (98) 
3

>  <HBA>  (98) 
7

>  <molwt>  (98) 
414.21547205999997

>  <pubchem cid>  (98) 
None

>  <species>  (98) 
T.  bovina

>  <references>  (98) 
37336417

>  <activities>  (98) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -3.5081   -6.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840   -6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -9.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178  -10.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4298   -7.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -8.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -7.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -9.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
 10  7  1  6
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 11 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13  1  1  0
 19  9  1  0
 15 10  1  0
 22 18  1  0
 26 20  1  0
M  END
>  <canonical_smiles>  (99) 
[H][C@]1(CC(OC)=O)N(CC2)[C@]3([H])[C@](C[C@]1([H])C[C@]3([H])CC)([H])C4=C2C5=C(N4)C=CC=C5

>  <name>  (99) 
3α-Acetatemethoxyl-ibogamine

>  <InChI>  (99) 
InChI=1S/C22H28N2O2/c1-3-13-10-14-11-17-21-16(15-6-4-5-7-18(15)23-21)8-9-24(22(13)17)19(14)12-20(25)26-2/h4-7,13-14,17,19,22-23H,3,8-12H2,1-2H3/t13-,14-,17-,19+,22-/m0/s1

>  <rotatable bonds>  (99) 
3

>  <HBD>  (99) 
1

>  <HBA>  (99) 
3

>  <molwt>  (99) 
352.21507813600005

>  <pubchem cid>  (99) 
None

>  <species>  (99) 
T. divaricata

>  <references>  (99) 
29754315

>  <activities>  (99) 
Cidal;Cytotoxicity

$$$$

     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.5081   -6.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840   -6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -7.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -8.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -7.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -9.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  4  1  6
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
  8 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 10  1  1  0
 16  6  1  0
 12  7  1  0
 19 15  1  0
 23 17  1  0
M  END
>  <canonical_smiles>  (100) 
[H][C@]1(CO)N(CC2)[C@]3([H])[C@](C[C@]1([H])C[C@]3([H])CC)([H])C4=C2C5=C(N4)C=CC=C5

>  <name>  (100) 
3α-Hydroxymethyl-ibogamine

>  <InChI>  (100) 
InChI=1S/C20H26N2O/c1-2-12-9-13-10-16-19-15(14-5-3-4-6-17(14)21-19)7-8-22(20(12)16)18(13)11-23/h3-6,12-13,16,18,20-21,23H,2,7-11H2,1H3/t12-,13-,16-,18+,20-/m0/s1

>  <rotatable bonds>  (100) 
2

>  <HBD>  (100) 
2

>  <HBA>  (100) 
2

>  <molwt>  (100) 
310.20451345199996

>  <pubchem cid>  (100) 
None

>  <species>  (100) 
T. divaricata

>  <references>  (100) 
29754315

>  <activities>  (100) 
Cidal;Cytotoxicity

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.1317   -2.5033   -1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -1.7527   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.5994   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    0.3033    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    0.4415    0.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6831    1.7989    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    2.4534    1.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    3.7828    2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.4578    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.2545   -1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2167   -1.3477   -0.8623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -1.9854   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -0.5839    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1245    0.1959    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.8027   -0.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3274   -0.2843   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956    0.1196   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.6358    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    1.1797    0.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.8561    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.4492    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    0.9380    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    1.5670    0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.1858   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -0.6864   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -1.8471   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.7911   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.2683   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -2.0604   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -3.0689   -2.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 13 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
  2 29  1  0
 29 30  2  0
 28  3  1  0
 18  5  1  0
 15 10  1  0
 29 11  1  0
 28 20  1  0
M  END
>  <canonical_smiles>  (101) 
O=C(C1=C([C@@]2(C(OC)=O)[C@@]3([H])[N@@]4C[C@@H](C[C@@H]3CC)C2)NC5=CC(O)=C(OC)C=C51)C4=O

>  <name>  (101) 
5,6-Dioxo-11-hydroxyvoacangine

>  <InChI>  (101) 
InChI=1S/C22H24N2O6/c1-4-11-5-10-8-22(21(28)30-3)18-16(17(26)20(27)24(9-10)19(11)22)12-6-15(29-2)14(25)7-13(12)23-18/h6-7,10-11,19,23,25H,4-5,8-9H2,1-3H3/t10-,11-,19-,22+/m0/s1

>  <rotatable bonds>  (101) 
3

>  <HBD>  (101) 
2

>  <HBA>  (101) 
6

>  <molwt>  (101) 
412.16343648799995

>  <pubchem cid>  (101) 
None

>  <species>  (101) 
T. inconspicua

>  <references>  (101) 
31305139

>  <activities>  (101) 
Cytotoxicity

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -4.8007    3.0364   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    1.6146   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    1.3329   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    2.2951   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    1.6345   -0.7692 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0154    2.6247   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.0223    0.4943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2926    0.4943    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    0.2124    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.2498   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.0744   -1.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -0.1159   -2.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.3216   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -0.6965   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   -0.8563   -1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -1.2396   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -0.9061    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -0.7487    2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -0.9610    3.2572 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -0.3740    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.1634    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    0.6287   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.1064   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.2223   -1.5047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1313   -0.3907   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.6921    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.8431    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -2.1701    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    0.0982    1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -1.4793    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -1.8820    1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 25 30  1  0
 30 31  1  0
 22  5  1  0
 24  3  1  0
 25  7  1  0
 21  9  1  0
 21 13  1  0
M  CHG  1   5   1
M  END
>  <canonical_smiles>  (102) 
C/C=C2C[N+]1(C)[C@@H]3CC4=C(N(C)C5=C(OC)C=C(F)C=C45)C1C[C@H]\2C(C(OC)=O)3CO

>  <name>  (102) 
5-Fluoro-12-methoxy-Nb-methyl-voachalotine

>  <InChI>  (102) 
InChI=1S/C24H30FN2O4/c1-6-13-11-27(3)18-10-17(13)24(12-28,23(29)31-5)20(27)9-16-15-7-14(25)8-19(30-4)22(15)26(2)21(16)18/h6-8,17-18,20,28H,9-12H2,1-5H3/q+1/b13-6+/t17-,18?,20-,24?,27?/m1/s1

>  <rotatable bonds>  (102) 
3

>  <HBD>  (102) 
1

>  <HBA>  (102) 
5

>  <molwt>  (102) 
429.21841208008993

>  <pubchem cid>  (102) 
None

>  <species>  (102) 
T. catharinensis

>  <references>  (102) 
33321518

>  <activities>  (102) 
Inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -4.8184   -0.1653   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -0.1670    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -1.0699    0.8480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9347   -0.4815   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -1.3405   -0.8130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -1.0944    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -2.4806   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -2.3451    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    0.6522    0.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0923    1.2433    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    0.4035    0.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6803   -0.3823    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    1.6096   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    2.0897   -0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    3.0204   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.9301   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    0.2618    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.9159    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.6551    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -1.4345    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -0.8657    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -1.5816    0.0494 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.5138    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    1.3108    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.7066    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    1.2373    0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
  9 13  1  6
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 19 25  2  0
 25 26  1  0
 26 17  1  0
 25 24  1  0
 18  8  1  0
 12  3  1  0
 11  6  1  0
M  END
>  <canonical_smiles>  (103) 
CC[C@H]4C(N(C5)CC3)[C@](C[C@@H]5C4)([C@](OC)=O)C1=C3C(C=C(F)C=C2)=C2N1

>  <name>  (103) 
5-Fluoro-coronaridine

>  <InChI>  (103) 
InChI=1S/C21H25FN2O2/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-24(11-12)19(13)21)16-9-14(22)4-5-17(16)23-18/h4-5,9,12-13,19,23H,3,6-8,10-11H2,1-2H3/t12-,13+,19?,21+/m0/s1

>  <rotatable bonds>  (103) 
2

>  <HBD>  (103) 
1

>  <HBA>  (103) 
3

>  <molwt>  (103) 
356.1900062600001

>  <pubchem cid>  (103) 
None

>  <species>  (103) 
T. catharinensis

>  <references>  (103) 
33321518

>  <activities>  (103) 
Inhibitory

$$$$

     RDKit          3D

 22 26  0  0  0  0  0  0  0  0999 V2000
    4.8112    1.6080    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    0.1412    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.2519   -0.6959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3557   -1.3204   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -1.4871   -1.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6999   -0.0202   -2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    1.1368   -1.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1854    0.6900    0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5792   -0.6497    0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.4942    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.6314    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    0.5532    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.7547   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    0.5763   -1.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.2533   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -0.0337   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -0.3298   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -0.3538    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909   -0.6493    1.7915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.0660    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    0.2301    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.4227   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  9 22  1  0
  8  3  1  0
 22  5  1  0
  7 13  1  1
 21 12  1  0
 21 15  1  0
M  END
>  <canonical_smiles>  (104) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(CCC4=C3NC5=CC=C(F)C=C45)C2

>  <name>  (104) 
5-Fluoro-ibogamine

>  <InChI>  (104) 
InChI=1S/C19H23FN2/c1-2-12-7-11-8-16-18-14(5-6-22(10-11)19(12)16)15-9-13(20)3-4-17(15)21-18/h3-4,9,11-12,16,19,21H,2,5-8,10H2,1H3/t11-,12+,16+,19+/m1/s1

>  <rotatable bonds>  (104) 
1

>  <HBD>  (104) 
1

>  <HBA>  (104) 
1

>  <molwt>  (104) 
298.184526956

>  <pubchem cid>  (104) 
None

>  <species>  (104) 
T. catharinensis

>  <references>  (104) 
33321518

>  <activities>  (104) 
Inhibitory

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.6598   -3.0002    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.8538   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -1.7948    0.1065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9549   -0.6012   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -0.4370    0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    0.2178   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.8967    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -1.5837    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    0.7548   -0.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8349    1.0782    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.4604    1.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3389   -1.1537    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.8641   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.1494   -2.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    3.3291   -2.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    2.7936   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    0.5585   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.5639    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -0.5518    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -1.4299    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -1.2078    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -2.0338    0.7032 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -0.0860   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    0.1258   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.2620   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    0.7988   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    0.5766   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.2251   -0.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
  9 13  1  6
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 19 27  2  0
 27 28  1  0
 28 17  1  0
 27 26  1  0
 18  8  1  0
 12  3  1  0
 11  6  1  0
M  END
>  <canonical_smiles>  (105) 
CC[C@H]4C(N(C5)CC3)[C@](C[C@@H]5C4)([C@](OC)=O)C1=C3C(C=C(F)C(OC)=C2)=C2N1

>  <name>  (105) 
5-Fluoro-isovoacangine

>  <InChI>  (105) 
InChI=1S/C22H27FN2O3/c1-4-13-7-12-10-22(21(26)28-3)19-14(5-6-25(11-12)20(13)22)15-8-16(23)18(27-2)9-17(15)24-19/h8-9,12-13,20,24H,4-7,10-11H2,1-3H3/t12-,13+,20?,22+/m0/s1

>  <rotatable bonds>  (105) 
3

>  <HBD>  (105) 
1

>  <HBA>  (105) 
4

>  <molwt>  (105) 
386.20057094400005

>  <pubchem cid>  (105) 
None

>  <species>  (105) 
T. catharinensis

>  <references>  (105) 
33321518

>  <activities>  (105) 
Inhibitory

$$$$

     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.2122   -9.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -8.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -6.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -5.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -5.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -5.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -6.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -8.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -9.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  1
 18 23  1  0
 23  3  1  0
 21  3  1  0
 15  7  1  0
 14  9  1  0
 22 20  1  0
M  END
>  <canonical_smiles>  (106) 
CC[C@]12C[C@](O)([H])C3=C(C4=CC=CC=C4N3)CCN(C[C@@H]5[C@H]2O5)C1

>  <name>  (106) 
Voafinine

>  <InChI>  (106) 
InChI=1S/C19H24N2O2/c1-2-19-9-15(22)17-13(12-5-3-4-6-14(12)20-17)7-8-21(11-19)10-16-18(19)23-16/h3-6,15-16,18,20,22H,2,7-11H2,1H3/t15-,16-,18-,19+/m1/s1

>  <rotatable bonds>  (106) 
1

>  <HBD>  (106) 
2

>  <HBA>  (106) 
3

>  <molwt>  (106) 
312.18377800799993

>  <pubchem cid>  (106) 
11833936

>  <species>  (106) 
T. corymbosa;T. divaricata

>  <references>  (106) 
http://www.ukm.my/jsm/pdf_files/SM-PDF-42-6-2013/01%20Heida%20Nadia.pdf;12929658;17191876

>  <activities>  (106) 
Antioxidant;Biological;Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -5.0762   -0.8784    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    0.1622    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    0.0911    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.9286    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -1.1295    0.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1978   -1.5625    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.5904    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    0.6379    0.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -0.3723   -0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1239   -0.1907   -0.7884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4191   -1.1183   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4809   -3.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.1110   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    1.4853   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    2.8362   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    2.0991   -0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    0.6208   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.4993    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.0638   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -0.0165   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -0.6222    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -0.8816    1.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -1.5130    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.8237    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688   -0.4310   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    0.1708   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    0.5416   -2.4866 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.3620   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  6
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 20  1  0
 22 18  1  0
 19 17  1  0
  8  4  1  0
 10  5  1  0
M  END
>  <canonical_smiles>  (107) 
C\C=C(C4)/[C@@H]5CC(N4[C@@H]([C@@](CO)5C(OC)=O)C3)C2=C3C1=C(N2C)C=CC(F)=C1

>  <name>  (107) 
5-Fluoro-voachalotine

>  <InChI>  (107) 
InChI=1S/C22H25FN2O3/c1-4-12-10-25-18-9-16(12)22(11-26,21(27)28-3)19(25)8-15-14-7-13(23)5-6-17(14)24(2)20(15)18/h4-7,16,18-19,26H,8-11H2,1-3H3/b12-4-/t16-,18?,19+,22+/m0/s1

>  <rotatable bonds>  (107) 
2

>  <HBD>  (107) 
1

>  <HBA>  (107) 
5

>  <molwt>  (107) 
384.18492088000005

>  <pubchem cid>  (107) 
None

>  <species>  (107) 
T. catharinensis

>  <references>  (107) 
33321518

>  <activities>  (107) 
Inhibitory

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -4.0693    1.4290   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    0.0386   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.2318   -0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7308    0.9493   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.1664   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488    0.2302   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.7606   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -0.5702   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.2561    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -0.8515    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    0.2718   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511    0.7310   -0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    0.9526   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.5603   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.0104   -1.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -1.8274    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -1.4576    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -0.9012    1.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -0.1289    2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    0.7674    2.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9726    1.1572    0.6901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9192    2.0998    1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -1.1120    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -1.7304    2.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  1
 18 23  1  0
 17 24  2  0
 23  3  1  0
 21  3  1  0
 15  6  1  0
 14  8  1  0
 22 20  1  0
M  END
>  <canonical_smiles>  (108) 
CC[C@]12CCC3=C(C4=CC=C(O)C=C4N3)CC(N(C[C@@H]5[C@H]2O5)C1)=O

>  <name>  (108) 
5-Oxo-11-hydroxy voaphylline

>  <InChI>  (108) 
InChI=1S/C19H22N2O3/c1-2-19-6-5-14-13(12-4-3-11(22)7-15(12)20-14)8-17(23)21(10-19)9-16-18(19)24-16/h3-4,7,16,18,20,22H,2,5-6,8-10H2,1H3/t16-,18-,19+/m1/s1

>  <rotatable bonds>  (108) 
1

>  <HBD>  (108) 
2

>  <HBA>  (108) 
3

>  <molwt>  (108) 
326.1630425639999

>  <pubchem cid>  (108) 
None

>  <species>  (108) 
T. divaricata

>  <references>  (108) 
24748755

>  <activities>  (108) 
Antibacterial

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.4794   -1.1911    3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -1.1927    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -1.7163    0.7144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4926   -1.7797   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -0.5951   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    0.5185   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    0.4763   -0.3545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1509   -0.5657    0.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0649   -1.4171   -0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -2.3388    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -3.3069    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -2.9528    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.1228   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.8900   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.2915   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.8522    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    2.3327    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    3.6514    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    4.4474    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    3.9798    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    2.6588    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.8590   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7161   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.8507   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    0.3837   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    0.1846   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 12  3  1  0
 22  6  1  0
  7 15  1  6
 21 16  1  0
M  END
>  <canonical_smiles>  (109) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC=C2)C(=O)C4)C5=CC=CC=C5N3)C(=O)OC

>  <name>  (109) 
5-Oxotabersonine

>  <InChI>  (109) 
InChI=1S/C21H22N2O3/c1-3-20-9-6-10-23-16(24)12-21(19(20)23)14-7-4-5-8-15(14)22-17(21)13(11-20)18(25)26-2/h4-9,19,22H,3,10-12H2,1-2H3/t19-,20-,21-/m0/s1

>  <rotatable bonds>  (109) 
2

>  <HBD>  (109) 
1

>  <HBA>  (109) 
4

>  <molwt>  (109) 
350.16304256399997

>  <pubchem cid>  (109) 
101850633

>  <species>  (109) 
T. cymosa

>  <references>  (109) 
34205626

>  <activities>  (109) 
Anticancer;Antiinflammatory;Antioxidant

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -1.0207   -2.9273    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -2.2478    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -2.5096    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -3.5846    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -1.1825   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4552   -1.0989    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.0593   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    1.2932   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    1.9723    0.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1136    3.3273   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    3.8134   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    5.0811   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    3.3022    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    1.3030   -0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    1.0906   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    0.1142    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.1139   -0.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6363    1.4254    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    1.6024    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -0.0083   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.1248   -1.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0540   -1.4276   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.4998    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    0.1525    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.5159    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -1.7993    1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -2.4838    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -1.7770    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.1173    0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 21 20  1  6
 21 22  1  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 23  1  0
 29  6  1  0
 16  5  1  0
 22  5  1  0
 21 15  1  0
M  END
>  <canonical_smiles>  (110) 
O=[C@@](OC)[C@]34C2=C(C[C@@H](CC(C)=O)N(C5)C3[C@@H](CC)C[C@H]5C4)C1=CC=CC=C1N2

>  <name>  (110) 
5R-(2-Oxopropyl)coronaridine

>  <InChI>  (110) 
InChI=1S/C24H30N2O3/c1-4-16-10-15-12-24(23(28)29-3)21-19(18-7-5-6-8-20(18)25-21)11-17(9-14(2)27)26(13-15)22(16)24/h5-8,15-17,22,25H,4,9-13H2,1-3H3/t15-,16-,17+,22?,24+/m0/s1

>  <rotatable bonds>  (110) 
4

>  <HBD>  (110) 
1

>  <HBA>  (110) 
4

>  <molwt>  (110) 
394.22564282

>  <pubchem cid>  (110) 
None

>  <species>  (110) 
T. pauciflora

>  <references>  (110) 
1423760

>  <activities>  (110) 
Analgesic

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.8454    1.4147   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    0.2524   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -0.5598   -0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -0.1190   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -0.0436    0.3845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4498    1.0725    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.0694   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.1738   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.0522    0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5589   -2.1213    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.3769    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    0.0461    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -1.9082   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -1.9710    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.5891    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.1778   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -2.1645   -0.8016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1493   -3.4395   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -4.5856   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -2.7017    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.7323    0.9068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5664   -0.5306    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    2.3401   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    2.8437   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    4.2064   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    5.0397   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    4.4768    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    3.1345    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    2.3507    0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 21 20  1  1
 21 22  1  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 23  1  0
 29  6  1  0
 16  5  1  0
 22  5  1  0
 21 15  1  0
M  END
>  <canonical_smiles>  (111) 
O=[C@@](OC)[C@]34C2=C(C[C@H](CC(C)=O)N(C5)C3[C@@H](CC)C[C@H]5C4)C1=CC=CC=C1N2

>  <name>  (111) 
5S-(2-Oxopropyl)coronaridine

>  <InChI>  (111) 
InChI=1S/C24H30N2O3/c1-4-16-10-15-12-24(23(28)29-3)21-19(18-7-5-6-8-20(18)25-21)11-17(9-14(2)27)26(13-15)22(16)24/h5-8,15-17,22,25H,4,9-13H2,1-3H3/t15-,16-,17-,22?,24+/m0/s1

>  <rotatable bonds>  (111) 
4

>  <HBD>  (111) 
1

>  <HBA>  (111) 
4

>  <molwt>  (111) 
394.22564282

>  <pubchem cid>  (111) 
None

>  <species>  (111) 
T. pauciflora

>  <references>  (111) 
1423760

>  <activities>  (111) 
Analgesic

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -5.7536    0.9485    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    1.0978   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    0.2651    1.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1133    0.4290    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -0.8226    1.7455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -1.6240    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.6952    2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.4035    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.5820    2.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.6619   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -0.2033   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -1.6509   -0.3486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9512   -1.2288    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    0.4996   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.0524    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    0.1309   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.6116   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.8293   -1.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.7773   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920    0.4515   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163   -0.0240   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -0.3663   -0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -0.8551    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -0.1736   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 16  1  0
 18 14  1  0
 15  8  1  0
 13  3  1  0
 12  6  1  0
M  END
>  <canonical_smiles>  (112) 
CC[C@@H]4C(N(C5)CC3=O)C(C[C@@H]5C4)C2=C3C1=C(N2)C=CC(OC)=C1

>  <name>  (112) 
6-Oxoibogaine

>  <InChI>  (112) 
InChI=1S/C20H24N2O2/c1-3-12-6-11-7-15-19-18(17(23)10-22(9-11)20(12)15)14-8-13(24-2)4-5-16(14)21-19/h4-5,8,11-12,15,20-21H,3,6-7,9-10H2,1-2H3/t11-,12-,15?,20?/m0/s1

>  <rotatable bonds>  (112) 
2

>  <HBD>  (112) 
1

>  <HBA>  (112) 
3

>  <molwt>  (112) 
324.18377800799993

>  <pubchem cid>  (112) 
None

>  <species>  (112) 
T. corymbosa

>  <references>  (112) 
25919190

>  <activities>  (112) 
Growth inhibitory

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
   -1.3229   -9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -4.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -9.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271  -10.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271  -13.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729  -13.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771  -14.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271  -15.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771  -14.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271  -15.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271  -13.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271  -13.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771  -11.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771  -11.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -5.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  7 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 26 25  1  6
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 34 35  1  0
 33 36  1  0
 20 37  2  0
 24  3  1  0
 21  4  1  0
 19  6  1  0
 15  7  1  0
 13  8  1  0
 36 26  1  0
M  END
>  <canonical_smiles>  (113) 
C=C[C@H]1[C@@]2([H])C[C@@]3([H])[C@@]4(C5=CC=CC=C5NC4=O)CCN3C(C2=CO[C@@H]1O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=O

>  <name>  (113) 
7-Epi-javaniside

>  <InChI>  (113) 
InChI=1S/C26H30N2O9/c1-2-12-13-9-18-26(15-5-3-4-6-16(15)27-25(26)34)7-8-28(18)22(33)14(13)11-35-23(12)37-24-21(32)20(31)19(30)17(10-29)36-24/h2-6,11-13,17-21,23-24,29-32H,1,7-10H2,(H,27,34)/t12-,13+,17+,18-,19+,20-,21+,23+,24-,26-/m0/s1

>  <rotatable bonds>  (113) 
4

>  <HBD>  (113) 
5

>  <HBA>  (113) 
9

>  <molwt>  (113) 
514.1951305399998

>  <pubchem cid>  (113) 
None

>  <species>  (113) 
T. divaricata;T. peduncularis

>  <references>  (113) 
37764440;37764440

>  <activities>  (113) 
Antiproliferative;Cytotoxicity

$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.1748   -0.1300   -2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.1412   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    0.3405   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.9555   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.3307   -1.3229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.3640   -2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -1.5148   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.6687   -0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0743    0.2066   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    1.0163   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    1.7559   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    1.7055   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    0.9135    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    0.1636    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -0.7137    1.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -1.2347    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -2.0327    1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    0.4350    0.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3269   -0.6651    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    0.4777    0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6440   -0.4616    1.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9281    0.3144    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    1.6345    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    2.2091    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -0.3657    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -1.6694    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -2.4972    1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  1  1
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 21 26  1  6
 26 27  1  0
 20  3  1  0
 18  5  1  0
 16  8  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (114) 
C/C=C1CN2CC[C@]3(C4=CC=CC=C4NC3=O)[C@@]2([H])C[C@@]\1([H])[C@@](C(OC)=O)([H])CO

>  <name>  (114) 
7( R ),16( R )-Isositsirikine oxindole

>  <InChI>  (114) 
InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-24)19(25)27-2/h3-7,14-15,18,24H,8-12H2,1-2H3,(H,22,26)/b13-3+/t14-,15-,18-,21+/m1/s1

>  <rotatable bonds>  (114) 
3

>  <HBD>  (114) 
2

>  <HBA>  (114) 
5

>  <molwt>  (114) 
370.1892573119999

>  <pubchem cid>  (114) 
None

>  <species>  (114) 
T. corymbosa

>  <references>  (114) 
19643450

>  <activities>  (114) 


$$$$

     RDKit          3D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9359   -1.3026    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.6172   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -0.6315   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.2655    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -1.8557   -0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -2.7685    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -2.1474    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.7322    0.5448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3355   -0.2689    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.8128   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -0.1700   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    1.0286   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.5763    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.9188    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    1.2518    1.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.2175    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    0.3602    2.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.9051   -0.8363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7254    0.4716   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    0.0765   -1.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6563    1.4913   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    2.4427   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    3.6419   -2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 20  3  1  0
 18  5  1  0
 16  8  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (115) 
C/C=C1CN2CC[C@]3(C4=CC=CC=C4NC3=O)[C@@]2([H])C[C@@]\1([H])C([H])CO

>  <name>  (115) 
7(R)-Geissoschizol oxindole

>  <InChI>  (115) 
InChI=1S/C19H24N2O2/c1-2-13-12-21-9-8-19(17(21)11-14(13)7-10-22)15-5-3-4-6-16(15)20-18(19)23/h2-6,14,17,22H,7-12H2,1H3,(H,20,23)/b13-2+/t14-,17-,19+/m1/s1

>  <rotatable bonds>  (115) 
2

>  <HBD>  (115) 
2

>  <HBA>  (115) 
3

>  <molwt>  (115) 
312.18377800799993

>  <pubchem cid>  (115) 
None

>  <species>  (115) 
T. corymbosa

>  <references>  (115) 
19643450

>  <activities>  (115) 


$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3357    1.2271    3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.9791    2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.9571    1.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    1.3583    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.0383    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.7335   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -0.2233   -2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    1.1018   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    1.8816   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -0.1978    1.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2206   -0.8060    1.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2640    0.1845    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -0.3052    0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5205   -1.8327    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -2.3221   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -1.8352    0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -2.5446    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.4804    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -2.6081    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -2.2861    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.0417   -1.4180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6895   -0.5037   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -0.4066   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    1.4855   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    2.2702   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    3.6492   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    1.9942   -1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
  9  4  1  0
 10  5  1  0
 10 18  1  1
 16 11  1  0
M  END
>  <canonical_smiles>  (116) 
O=C(NC1=C2C=CC=C1)[C@]32[C@@]4([H])C[C@@](/C(CN4CC3)=C\C)([H])[C@@](CO)(C(OC)=O)[H]

>  <name>  (116) 
7( S ),16( R )-19( E )-Isositsirikine oxindole

>  <InChI>  (116) 
InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-24)19(25)27-2/h3-7,14-15,18,24H,8-12H2,1-2H3,(H,22,26)/b13-3-/t14-,15-,18-,21-/m1/s1

>  <rotatable bonds>  (116) 
3

>  <HBD>  (116) 
2

>  <HBA>  (116) 
5

>  <molwt>  (116) 
370.1892573119999

>  <pubchem cid>  (116) 
None

>  <species>  (116) 
T. corymbosa

>  <references>  (116) 
19643450

>  <activities>  (116) 


$$$$

     RDKit          3D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.6744   -2.5541   -1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -1.4139   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.7161    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -0.4151   -0.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7764   -0.1816    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    0.6105    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4886   -0.5609   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -1.8678   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -1.9485   -0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -2.4113    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -1.5865    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.1912   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.1853   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -0.0054    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    0.5738    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    1.9670    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.5479   -1.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    0.6338   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    0.5308    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.6278    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    2.7251    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    2.7959    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    1.7503   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
 12 13  1  0
  6 14  1  1
 14 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19  3  1  0
 11  3  1  0
  9  4  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (117) 
O=C(C12[C@@]3([H])C[C@](/C(CN3CC2)=C\C)(CCO)[H])NC4=C1C=CC=C4

>  <name>  (117) 
(7S)-Geissoschizoloxindole

>  <InChI>  (117) 
InChI=1S/C19H24N2O2/c1-2-13-12-21-9-8-19(17(21)11-14(13)7-10-22)15-5-3-4-6-16(15)20-18(19)23/h2-6,14,17,22H,7-12H2,1H3,(H,20,23)/b13-2-/t14-,17-,19?/m1/s1

>  <rotatable bonds>  (117) 
2

>  <HBD>  (117) 
2

>  <HBA>  (117) 
3

>  <molwt>  (117) 
312.183778008

>  <pubchem cid>  (117) 
None

>  <species>  (117) 
T. corymbosa

>  <references>  (117) 
25333996

>  <activities>  (117) 
Cytotoxicity

$$$$

     RDKit          3D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.4964   -0.9037   -3.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -0.3887   -2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    0.7405   -2.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    0.9408   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -0.0165    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.0744    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.0390    2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.9752    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    1.9497    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.8721   -0.9487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2243   -0.8244   -0.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4369    0.5552   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    0.6215   -0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4004   -0.7196    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -1.4600    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -1.6949    0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -2.7937    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -2.3487   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -1.2086    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.5755   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    1.5795    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.7716    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    2.5590    1.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  2  0
 19 20  1  0
 13 21  1  1
 21 22  1  0
 22 23  1  0
  9  4  1  0
 10  5  1  0
 10 18  1  1
 16 11  1  0
M  END
>  <canonical_smiles>  (118) 
O=C(NC1=C2C=CC=C1)[C@]32[C@@]4([H])C[C@@](/C(CN4CC3)=C\C)([H])C(CO)[H]

>  <name>  (118) 
7( S )-Geissoschizol oxindole

>  <InChI>  (118) 
InChI=1S/C19H24N2O2/c1-2-13-12-21-9-8-19(17(21)11-14(13)7-10-22)15-5-3-4-6-16(15)20-18(19)23/h2-6,14,17,22H,7-12H2,1H3,(H,20,23)/b13-2-/t14-,17-,19-/m1/s1

>  <rotatable bonds>  (118) 
2

>  <HBD>  (118) 
2

>  <HBA>  (118) 
3

>  <molwt>  (118) 
312.18377800799993

>  <pubchem cid>  (118) 
None

>  <species>  (118) 
T. corymbosa

>  <references>  (118) 
19643450

>  <activities>  (118) 


$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   -1.5907   -2.0012   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -2.5576   -0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -3.9625   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.5536   -0.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0816   -0.2503   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    0.2128   -1.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.4293   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.0739    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    0.2248    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268    0.7118   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8500   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    0.4842    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    1.0678   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.9273   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -0.3916    0.6968 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2941   -1.6567    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.6237    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    1.7168    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    1.3814    0.9398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    2.0203    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -0.1011    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2901   -0.2626    1.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6241    1.1554    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790    1.1467    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.0329   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    1.2143   -0.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9755    0.2487   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 20  1  6
 22 23  1  0
 23 24  1  1
 24 25  1  0
 23 26  1  0
 27 26  1  1
 27 28  1  0
 22  5  1  0
 28  5  1  0
 16  6  1  0
 15  8  1  0
 27 21  1  0
M  END
>  <canonical_smiles>  (119) 
O=C(OC)[C@]12C3=NC4=C(C=C(OC)C=C4)[C@@]3(O)CC[N@](C5)[C@H]1[C@@H](CC)C[C@]5([H])C2

>  <name>  (119) 
7α-voacangine hydroxyindolenine

>  <InChI>  (119) 
InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(25)28-3)18(14)24(12-13)8-7-22(26)16-10-15(27-2)5-6-17(16)23-19(21)22/h5-6,10,13-14,18,26H,4,7-9,11-12H2,1-3H3/t13-,14+,18+,21+,22+/m1/s1

>  <rotatable bonds>  (119) 
3

>  <HBD>  (119) 
1

>  <HBA>  (119) 
6

>  <molwt>  (119) 
384.204907376

>  <pubchem cid>  (119) 
None

>  <species>  (119) 
T. crassa

>  <references>  (119) 
36675001

>  <activities>  (119) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.3579    4.7208    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    3.5703    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    3.3214   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    2.0766    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    0.8922   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    0.4522   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -0.7189   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    0.9807   -2.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.2332    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -1.4070    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -2.7702    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -3.8767    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -5.2018    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -2.9673    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -1.2126    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    0.1425    0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1967    1.1632   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    2.4071    0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    2.1517    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    0.7189    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -2.0856    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -1.2974    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    0.0282    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.9398   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    0.6041   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -0.7271   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.6720   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 16  1  0
 17  5  1  0
 18  2  1  0
 16 20  1  1
M  END
>  <canonical_smiles>  (120) 
O=C4CCC3(C(C)=O)CC(C(OC)=O)=C([C@@]52C3N4CC5)NC1=C2C=CC=C1

>  <name>  (120) 
(+)-8-Oxominovincine

>  <InChI>  (120) 
InChI=1S/C21H22N2O4/c1-12(24)20-8-7-16(25)23-10-9-21(19(20)23)14-5-3-4-6-15(14)22-17(21)13(11-20)18(26)27-2/h3-6,19,22H,7-11H2,1-2H3/t19?,20?,21-/m1/s1

>  <rotatable bonds>  (120) 
2

>  <HBD>  (120) 
1

>  <HBA>  (120) 
5

>  <molwt>  (120) 
366.157957184

>  <pubchem cid>  (120) 
None

>  <species>  (120) 
T. riedelii

>  <references>  (120) 
5639341

>  <activities>  (120) 


$$$$

     RDKit          3D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.8601   -0.8940    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -1.5949   -0.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6851   -0.4276   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    0.5153   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    0.5503    0.2560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7157   -0.9864    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.4275    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.4375    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.5984    0.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0278   -1.0305   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.1051    0.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8805    1.0588    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    2.4374   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    3.3676    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    0.4832    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -1.3216   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
  9 16  1  1
  9 17  1  0
  6  2  1  0
 12  5  1  0
 11  6  1  0
M  END
>  <canonical_smiles>  (121) 
C[C@@H]1CC[C@@H]2C13CC[C@]([C@H](C3)[C@]2(C)CO)(C)O

>  <name>  (121) 
8S,13-Cedran-diol

>  <InChI>  (121) 
InChI=1S/C15H26O2/c1-10-4-5-11-13(2,9-16)12-8-15(10,11)7-6-14(12,3)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15?/m1/s1

>  <rotatable bonds>  (121) 
1

>  <HBD>  (121) 
2

>  <HBA>  (121) 
2

>  <molwt>  (121) 
238.193280072

>  <pubchem cid>  (121) 
None

>  <species>  (121) 
T. catharinensis

>  <references>  (121) 
22273350

>  <activities>  (121) 
Antioxidant

$$$$

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -6.2189    1.1279    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943    0.3764    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    0.1395    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153    0.6285   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    0.4666   -2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -0.3154   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6161   -2.2403   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2285   -1.1708   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.4892    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    0.8802    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.6644   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.1799    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.5186    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699   -0.3890    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -0.6798    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.6381    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    1.4186   -0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <canonical_smiles>  (122) 
CC/C=C/C/C=C/C/C=C/CCCCCCCCO

>  <name>  (122) 
9,12,15-Octadecatrien-1-ol (Z,Z,Z)

>  <InChI>  (122) 
InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3+,7-6+,10-9+

>  <rotatable bonds>  (122) 
13

>  <HBD>  (122) 
1

>  <HBA>  (122) 
1

>  <molwt>  (122) 
264.245315644

>  <pubchem cid>  (122) 
6436081

>  <species>  (122) 
T. coronaria

>  <references>  (122) 
29310671

>  <activities>  (122) 
Antituberculosis;Cidal

$$$$

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -5.8632   -2.0914    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -2.4518   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -1.3155   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -0.0534   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633    0.4263   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.7475    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    0.7229    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    0.3679   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -0.7545    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -0.5800    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7300    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.5331   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.4341   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.1225    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    1.4262    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    1.2694   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.3536   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    0.8111    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    1.8387    1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565    0.0158    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
>  <canonical_smiles>  (123) 
CCCCCC=CCC=CCCCCCCCC(=O)O

>  <name>  (123) 
9,12 -Octadecadienoic acid

>  <InChI>  (123) 
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)

>  <rotatable bonds>  (123) 
14

>  <HBD>  (123) 
1

>  <HBA>  (123) 
1

>  <molwt>  (123) 
280.240230264

>  <pubchem cid>  (123) 
5280450

>  <species>  (123) 
T. catharinensis

>  <references>  (123) 
24660464

>  <activities>  (123) 
Antioxidant

$$$$

     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.5864  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -6.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -7.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
  9 22  1  6
 22 23  1  0
  8  3  1  0
 10  5  1  0
  6 13  1  6
 20 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (124) 
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO

>  <name>  (124) 
Affinisine

>  <InChI>  (124) 
InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16+,18-,19-/m0/s1

>  <rotatable bonds>  (124) 
1

>  <HBD>  (124) 
1

>  <HBA>  (124) 
3

>  <molwt>  (124) 
308.18886338799996

>  <pubchem cid>  (124) 
6325075

>  <species>  (124) 
T. australis;T. catharinensis;T. contorta;T. laeta;T. macrocarpa

>  <references>  (124) 
31274013;15911323;30599414;31140017;23983637;18797794;35075954

>  <activities>  (124) 
Acetylbutyrylcholinesterase inhibitory;Anticholinesterase;Anticholinesterasic;Anticolon cancer;Antimalarial;Antioxidant;Antiproliferative;Antitumor;Cytotoxicity;Scavenging

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.6725   -1.9396    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -2.8342    0.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6893   -1.9458    0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7226   -2.4031    1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.7113    1.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -2.2792    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.9296   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -0.4644   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.3071    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -0.2225    1.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7120    0.2051    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.4710    1.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0698   -0.0617   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -0.9181   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -2.2828   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    1.3344   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    2.1917    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    1.9312   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    3.3102   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    1.5966    0.6306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    1.6574   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266    2.6936   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    2.4774   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    1.2153   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.1933   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    0.3499   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15  2  1  0
 12  3  1  0
 10  5  1  0
 26  8  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (125) 
C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45

>  <name>  (125) 
Ajmalicine

>  <InChI>  (125) 
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1

>  <rotatable bonds>  (125) 
1

>  <HBD>  (125) 
1

>  <HBA>  (125) 
4

>  <molwt>  (125) 
352.178692628

>  <pubchem cid>  (125) 
441975

>  <species>  (125) 
T. bufalina

>  <references>  (125) 
31302343

>  <activities>  (125) 
Inhibitory

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.1176   -0.2845    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -1.5194    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.6466   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -2.9079   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -2.7589   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.7687    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.3374    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.5438    0.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6777   -1.5816   -1.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4675   -1.0832   -2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -0.5306   -1.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2318    0.6588   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    0.6866   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    1.8265    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    1.2526    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    1.9091    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.1714    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -0.1919    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -0.8069    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -0.1163    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    1.8016   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    1.8134   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    2.9273    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    4.0303    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 11  3  1  0
  9  5  1  0
 13  8  1  0
 20  8  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (126) 
C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC

>  <name>  (126) 
Akuammicine

>  <InChI>  (126) 
InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1

>  <rotatable bonds>  (126) 
1

>  <HBD>  (126) 
1

>  <HBA>  (126) 
4

>  <molwt>  (126) 
322.16812794399993

>  <pubchem cid>  (126) 
10314057

>  <species>  (126) 
T. corymbosa

>  <references>  (126) 
29758521

>  <activities>  (126) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.9854   -4.7536    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -3.3804    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -2.7173   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -1.2466   -0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7552   -1.0459   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.2693   -2.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7453    1.1045   -1.7882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    1.9806   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    3.2490   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    3.8762    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    3.2658    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    1.9764    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    1.3183    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.0277   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.3974    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.9664    1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -1.0116    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -1.5486    3.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -1.4654    2.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.8927    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    1.4656   -0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    2.6403   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    3.3162   -2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    3.1973   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.9678    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -2.0173   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -2.2553   -1.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -3.2611   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  3  1  0
 16  4  1  0
 28  6  1  0
 15  7  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (127) 
C/C=C1[C@@]2([H])C[C@@H]3C4=NC5=CC=CC=C5C4(C2(C(OC)=O)COC(C)=O)CCN3C/1

>  <name>  (127) 
Akuammiline

>  <InChI>  (127) 
InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4+/t17-,19-,22?,23?/m1/s1

>  <rotatable bonds>  (127) 
3

>  <HBD>  (127) 
0

>  <HBA>  (127) 
6

>  <molwt>  (127) 
394.189257312

>  <pubchem cid>  (127) 
9977936

>  <species>  (127) 
T. chippii

>  <references>  (127) 
4031898

>  <activities>  (127) 
Antimicrobial

$$$$

     RDKit          3D

104129  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
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 18 19  1  0
 13 20  1  1
 20 21  1  0
 21 22  1  0
 13 23  1  0
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 24 25  1  0
 26 25  1  6
 26 27  1  0
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 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 35 34  1  6
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 37 36  1  1
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 39 38  1  1
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 40 41  1  0
 41 42  1  0
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 46 47  1  0
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 41 49  1  1
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 54 53  1  6
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 93 94  1  0
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 95 96  1  0
 94 97  2  0
 93 98  1  0
 83 99  1  0
 99100  1  0
100101  1  6
101102  1  0
102103  1  0
 26104  1  0
  7  2  1  0
 11  6  1  0
104  8  1  0
 24  9  1  0
 11 19  1  6
 12 17  1  6
 22 14  1  0
100 26  1  0
 84 30  1  6
 74 32  1  1
 75 33  1  1
 61 35  1  0
 54 39  1  0
 57 39  1  0
 40 51  1  1
 58 41  1  0
 48 42  1  0
 60 43  1  0
 62 66  1  1
 75 63  1  0
 78 74  1  0
 82 77  1  0
 90 89  1  0
 92 91  1  0
 99 98  1  1
103 99  1  0
M  CHG  1  33   1
M  END
>  <canonical_smiles>  (128) 
OC1=CC=CC2=C1N3[C@]4(O)[C@@]25[C@]6([H])[C@]([C@@H]7CCN6CC5)(CCO7)CC4C[C@]8(CN(C=C9C(C%10)=[N+]%11C[C@]%12(C[C@@](C[C@@]%13%14[C@@]%15([H])[C@]%16(C%17=C%18C(O)=CC=C%17)CCN%15CC[C@@H]%13OCC%14)([H])[C@]%16(O)N%18C%12)[C@H]%19[C@@]%20(CCO%19)CC(C(OC)=O)=C([C@@]%21%10[C@]%20%11[H])NC%22=C%21C=CC=C%22)[C@@]([C@@]9(C(C=CC=C%23)=C%23N%24)C%24=C(C(OC)=O)C%25)([H])[C@]%26%25[C@H]8OCC%26)C3

>  <name>  (128) 
Alasmontamine A

>  <InChI>  (128) 
InChI=1S/C84H90N8O12/c1-99-65(95)47-37-77-23-31-104-72(77)74(34-46-36-76-22-30-102-60(76)18-26-88-28-20-81(69(76)88)52-12-8-16-58(94)62(52)92(44-74)84(46,81)98)42-90-56(39-79(67(77)90)49-9-3-5-13-54(49)85-63(47)79)53-40-89-41-73(71-78(24-32-103-71)38-48(66(96)100-2)64-82(53,70(78)89)50-10-4-6-14-55(50)86-64)33-45-35-75-21-29-101-59(75)17-25-87-27-19-80(68(75)87)51-11-7-15-57(93)61(51)91(43-73)83(45,80)97/h3-16,40,45-46,59-60,67-72,97-98H,17-39,41-44H2,1-2H3,(H3-,85,86,93,94,95,96)/p+1/t45?,46-,59+,60+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78+,79+,80-,81-,82-,83-,84-/m1/s1

>  <rotatable bonds>  (128) 
3

>  <HBD>  (128) 
6

>  <HBA>  (128) 
19

>  <molwt>  (128) 
1403.67509677209

>  <pubchem cid>  (128) 
275281456

>  <species>  (128) 
T. elegans

>  <references>  (128) 
19921789

>  <activities>  (128) 
Cell growth inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
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   -5.2039   -0.6713   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -1.1663   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -0.4174   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    0.7398    0.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3232    1.5127   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    1.5439    1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    1.1846    2.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.7790    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    3.5831    2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 21 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  1  9  1  6
 21  1  1  0
 22  7  1  0
 20 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (129) 
[H][C@@]12[C@@H](CCO)C[C@H]3C[N@@]1CCC4=C(NC5=CC=CC=C45)[C@@]2(C3)C(=O)OC

>  <name>  (129) 
Albifloranine

>  <InChI>  (129) 
InChI=1S/C21H26N2O3/c1-26-20(25)21-11-13-10-14(7-9-24)19(21)23(12-13)8-6-16-15-4-2-3-5-17(15)22-18(16)21/h2-5,13-14,19,22,24H,6-12H2,1H3/t13-,14+,19+,21-/m1/s1

>  <rotatable bonds>  (129) 
3

>  <HBD>  (129) 
2

>  <HBA>  (129) 
4

>  <molwt>  (129) 
354.1943426919999

>  <pubchem cid>  (129) 
157061

>  <species>  (129) 
T. albiflora;T. divaricata

>  <references>  (129) 
17401820;24748755

>  <activities>  (129) 
Antibacterial

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.1957    1.1237    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.0769    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    0.3856   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    1.7590   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    2.5614    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -0.4645   -1.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9740    0.1407   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    0.6529   -0.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8588   -0.2343    0.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.6678    0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4387   -1.5049   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -0.3167   -0.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5680   -0.4238    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -0.3775    2.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -0.5930    1.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -1.2958    1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    0.0303   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    0.2003   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    1.4024   -1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    2.3514   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    1.7406   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    0.2983   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -1.9167   -0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1225   -2.1535    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -1.2055    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  1
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  1
 24 25  1  0
 25  2  1  0
 23  6  1  0
 12  8  1  0
 22 17  1  0
 22 12  1  0
M  END
>  <canonical_smiles>  (130) 
CC1=C(C=O)[C@@H]2C[C@@H]3N[C@@H](C[C@@]34C(=O)N(C)C3CCCCC34)[C@@H]2CO1

>  <name>  (130) 
Alstonal

>  <InChI>  (130) 
InChI=1S/C20H28N2O3/c1-11-13(9-23)12-7-18-20(8-16(21-18)14(12)10-25-11)15-5-3-4-6-17(15)22(2)19(20)24/h9,12,14-18,21H,3-8,10H2,1-2H3/t12-,14+,15?,16-,17?,18-,20-/m0/s1

>  <rotatable bonds>  (130) 
1

>  <HBD>  (130) 
1

>  <HBA>  (130) 
4

>  <molwt>  (130) 
344.20999275599996

>  <pubchem cid>  (130) 
14191522

>  <species>  (130) 
T. dichotoma

>  <references>  (130) 
22350216

>  <activities>  (130) 
Vasorelaxant

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -3.7086   -2.8679    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -1.5709    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -0.3491    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348   -0.2794   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.9302   -0.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    1.2800   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    1.8885   -0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3946    0.8540    1.0923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9027    0.4015    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.8263    0.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0715   -0.4228    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.8514    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.8805   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941    1.9458   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390    1.7161   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.4057   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -0.6803   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -0.4542   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -1.2756    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -2.7140    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    1.7091    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    1.3580   -0.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0109   -0.1482   -0.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -0.7553   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -1.8769    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
  2 25  2  0
  8  3  1  0
 22  7  1  0
 23 10  1  0
 19 11  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (131) 
CC(C1=COC[C@@]2([H])[C@]1([H])C[C@]3([H])C4=C(C5=CC=CC=C5N4C)C[C@@]2([H])N3C)=O

>  <name>  (131) 
Alstonerine

>  <InChI>  (131) 
InChI=1S/C21H24N2O2/c1-12(24)16-10-25-11-17-14(16)8-20-21-15(9-19(17)22(20)2)13-6-4-5-7-18(13)23(21)3/h4-7,10,14,17,19-20H,8-9,11H2,1-3H3/t14-,17+,19-,20-/m1/s1

>  <rotatable bonds>  (131) 
1

>  <HBD>  (131) 
0

>  <HBA>  (131) 
4

>  <molwt>  (131) 
336.183778008

>  <pubchem cid>  (131) 
598350

>  <species>  (131) 
T. dichotoma

>  <references>  (131) 
22350216

>  <activities>  (131) 
Vasorelaxant

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.0773    3.7584    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    2.6385   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    1.4730    0.2895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9120    1.1600    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    1.0979    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    0.2273    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.5878    0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.2696   -0.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5148   -0.6213   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -1.9764   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.4272   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -3.6695   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -3.8204   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -2.6895   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.4427   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -1.2932   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -0.1809   -0.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    1.1594   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    1.6507   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.0320    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    3.6642    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.0984   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    1.9149    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -2.6940   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.7413   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 18 23  2  0
 10 24  1  0
 24 25  1  0
  8  3  1  0
 23  3  1  0
 25  7  1  0
 17  9  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (132) 
CC[C@@]12CCCN3[C@]1([H])C4=C(C5=CC=CC=C5N4C(C(OC)=O)=C2)CC3

>  <name>  (132) 
Apovincanmine

>  <InChI>  (132) 
InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1

>  <rotatable bonds>  (132) 
2

>  <HBD>  (132) 
0

>  <HBA>  (132) 
4

>  <molwt>  (132) 
336.18377800799993

>  <pubchem cid>  (132) 
None

>  <species>  (132) 
T. bovina;T. rigida

>  <references>  (132) 
34218044;5639341

>  <activities>  (132) 
Hypoglycemic

$$$$

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -5.0817    1.8019    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    1.2783    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -0.1782   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478   -0.9812    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -2.4431    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -0.6366   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.5387    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -1.0023    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.1931   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.0680    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.5258    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.5115   -0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1822    0.2506    0.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7321    1.6833    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472   -0.7413   -0.8185 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -0.8784    0.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1233   -0.5264    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 12 16  1  0
 16 17  1  1
 16  9  1  0
M  END
>  <canonical_smiles>  (133) 
CCC(CC)CCCN1CC[C@@H]([C@H](C)I)[C@H]1C

>  <name>  (133) 
Appararicine

>  <InChI>  (133) 
InChI=1S/C15H30IN/c1-5-14(6-2)8-7-10-17-11-9-15(12(3)16)13(17)4/h12-15H,5-11H2,1-4H3/t12-,13+,15-/m0/s1

>  <rotatable bonds>  (133) 
7

>  <HBD>  (133) 
0

>  <HBA>  (133) 
1

>  <molwt>  (133) 
351.14229796

>  <pubchem cid>  (133) 
None

>  <species>  (133) 
T. corymbosa

>  <references>  (133) 
http://www.ukm.my/jsm/pdf_files/SM-PDF-42-6-2013/01%20Heida%20Nadia.pdf

>  <activities>  (133) 
Antioxidant

$$$$

     RDKit          3D

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.8529    0.8655    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    0.2807   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -0.0770   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -0.6490   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.9459   -0.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -2.2378    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.2875    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.1712    1.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9938    0.9900    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.1827    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    0.6706    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.4857   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.8794   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -0.2497   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -1.0107   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.4578   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.8512   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    1.5937   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.0736   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    1.6014    0.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  8  3  1  0
 13  5  1  0
 20 11  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (134) 
C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3

>  <name>  (134) 
Apparicine

>  <InChI>  (134) 
InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m1/s1

>  <rotatable bonds>  (134) 
0

>  <HBD>  (134) 
1

>  <HBA>  (134) 
1

>  <molwt>  (134) 
264.16264864

>  <pubchem cid>  (134) 
5281349

>  <species>  (134) 
T. elegans;T. alba;T. officinalis;T. dichotoma;T. divaricata;T. chippii;T. arborea;T. pachysiphon;T. bufalina

>  <references>  (134) 
31302343;32392600;30169038;27448833;27448833;25687604;17262332;17265301;6484030;17405059;17404903;32392600;10678501;4031898;24748755;34933610;17191876;37764440

>  <activities>  (134) 
Analgesic;Antiaddictive;Antibacterial;Antimicrobial;Antimycobacterial;Antiproliferative;Convulsive;Cytotoxicity;Inhibitory;Spasmolytic

$$$$

     RDKit          3D

 21 26  0  0  0  0  0  0  0  0999 V2000
   -3.1909    1.2396    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.0424    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -0.6117   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.8706    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -2.0325    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -1.4438   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.7504   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.7641   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.0327   -0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9929    0.4467    0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5470    1.6034   -0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    2.3133    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    2.1651   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.8647   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.2873    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    1.3393    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    1.3660    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.2371    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.8395    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.8212    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.8039   -0.7716 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 12  1  1  0
  8  3  1  0
 10  3  1  0
 21  6  1  0
  9 14  1  6
 20 15  1  0
M  END
>  <canonical_smiles>  (135) 
C1CC23CCC4(CC2)[C@@]5([C@H]3N(C1)CC5)C6=CC=CC=C6N4

>  <name>  (135) 
Aspidofractinine

>  <InChI>  (135) 
InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1

>  <rotatable bonds>  (135) 
0

>  <HBD>  (135) 
1

>  <HBA>  (135) 
2

>  <molwt>  (135) 
280.193948768

>  <pubchem cid>  (135) 
9548854

>  <species>  (135) 
T. catharinensis

>  <references>  (135) 
24660464

>  <activities>  (135) 
Antioxidant

$$$$

     RDKit          3D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -2.0093    2.1342    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    2.1740    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.8281   -0.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0321    0.6760   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.6207   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.4957   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -1.4368    0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -0.1386    1.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3484   -0.6656    0.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019   -1.3324   -1.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -1.5418   -1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.3435   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.2054   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.3708   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    1.9499    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    1.3831    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    0.2051    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    0.0012   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.9904   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.8732    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -2.4698    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  6
 18 19  1  0
  9 20  1  1
 20 21  1  0
  8  3  1  0
 19  3  1  0
 21  7  1  0
 17  9  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (136) 
CC[C@]12CCCN3[C@@]1([H])[C@]4([C@@](NC5=CC=CC=C45)([H])CC2)CC3

>  <name>  (136) 
Aspidospermidine

>  <InChI>  (136) 
InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1

>  <rotatable bonds>  (136) 
1

>  <HBD>  (136) 
1

>  <HBA>  (136) 
2

>  <molwt>  (136) 
282.209598832

>  <pubchem cid>  (136) 
580281

>  <species>  (136) 
T. bufalina;T. corymbosa

>  <references>  (136) 
31302343;29758521

>  <activities>  (136) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.6325    2.2630    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    0.8286    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    0.2378    0.9682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4387   -1.1400    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.7435    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505   -1.1308   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -0.9692   -1.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.2868   -0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4596   -0.4900   -0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6280   -1.7922   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -1.6333   -1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.5609    1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1064    1.0468    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    1.1902    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.5792    0.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    0.2834   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.3854   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    1.2007   -2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    1.9037   -2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.8194   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    1.0013   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9281    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481    1.6495   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -1.3853    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.0878    2.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -1.5126    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
  9 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 24 26  1  0
  8  3  1  0
 14  3  1  0
 11  7  1  0
 17  9  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (137) 
CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C

>  <name>  (137) 
Aspidospermine

>  <InChI>  (137) 
InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1

>  <rotatable bonds>  (137) 
2

>  <HBD>  (137) 
0

>  <HBA>  (137) 
3

>  <molwt>  (137) 
354.23072819999993

>  <pubchem cid>  (137) 
227613

>  <species>  (137) 
T. catharinensis

>  <references>  (137) 
24660464

>  <activities>  (137) 
Antioxidant

$$$$

     RDKit          3D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.5219    1.5575   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    2.6048   -2.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    3.7924   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    3.8772   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    2.7702   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    1.5747   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.4133   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -0.7496   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -1.8415    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -2.8932    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -1.6893    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -2.7061    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -2.5307    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -1.3420    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -0.3236    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.4953    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    0.4771   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893   -1.1738    1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -3.8731    1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -0.9338   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.7907    0.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1189   -1.1626   -0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9609   -1.0024    1.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2580    0.6311    1.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0618    1.2810    0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8525    0.6414    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    0.7118   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    1.4044   -1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    0.9111    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -1.3780    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -2.6390    0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    4.8767   -3.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  1  0
 24 29  1  1
 23 30  1  6
 22 31  1  1
  3 32  1  0
  6  1  1  0
 17  7  1  0
 16 11  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (138) 
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

>  <name>  (138) 
Astragalin

>  <InChI>  (138) 
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

>  <rotatable bonds>  (138) 
4

>  <HBD>  (138) 
7

>  <HBA>  (138) 
11

>  <molwt>  (138) 
448.1005614599998

>  <pubchem cid>  (138) 
5282102

>  <species>  (138) 
T. pandacaqui

>  <references>  (138) 
https://doi.org/10.1177/1934578X20911488

>  <activities>  (138) 
Acetylcholinesterase inhibitory

$$$$

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -5.1298    3.3185    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    1.6858    0.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3832    1.6141    2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.2991    2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -0.6204    0.9605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5710   -0.8308    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -1.8878    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -2.4290    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -1.4994   -0.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1958   -1.5814   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -1.5166   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -2.4509   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -2.6029   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -1.3074    0.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7549   -0.2695   -0.7692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2514    1.1556   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    1.0581   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    0.3472    0.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6389    0.5324    0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    1.8432    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    2.2900   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    2.7909    0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -1.1727   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -2.1519    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -1.0911   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -0.6392   -2.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.0562   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2688    0.6241   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    0.9160   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.0943   -0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6978    0.2385    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -0.0422   -0.4972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7669    1.6160   -0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4994    1.9144   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  6
 15 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  6
 33  2  1  0
 32  5  1  1
 30  9  1  0
 27 11  1  0
 23 14  1  0
M  END
>  <canonical_smiles>  (139) 
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C4=CC[C@@H]5[C@@](CC[C@H](OC(C)=O)C5(C)C)(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@H]1C

>  <name>  (139) 
Bauerenol acetate

>  <InChI>  (139) 
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1

>  <rotatable bonds>  (139) 
1

>  <HBD>  (139) 
0

>  <HBA>  (139) 
2

>  <molwt>  (139) 
468.396730904

>  <pubchem cid>  (139) 
177801

>  <species>  (139) 
T. contorta;T. longipes

>  <references>  (139) 
31274013;29419735

>  <activities>  (139) 
Anticolon cancer;Antitrypanosomal

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -5.4621    1.6798    3.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    0.8242    2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.4242    2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    1.5255    1.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7312    1.4771    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.0228   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749   -0.2194   -0.5398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7721    0.1526    0.7675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4878    0.8500   -0.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6123    1.2394    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    1.6202    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.0995    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7762    0.3426   -0.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4733    1.2538    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    0.5453    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937   -0.1584    0.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7038   -1.1102   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -1.1428    0.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6039   -1.9128   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.5566   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.3414   -0.7711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6056   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6204   -1.3117   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.5448   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.3103    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    0.7623   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -0.8556   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -2.5173    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    0.9896   -0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.5115   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.6981   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    0.4623   -2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  1
 21 26  1  6
 17 27  1  0
 17 28  1  0
 16 29  1  6
 13 30  1  6
  7 31  1  6
 31 32  1  0
  8  4  1  1
 24  7  1  0
 22  9  1  0
 21 12  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (140) 
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO

>  <name>  (140) 
Betulin

>  <InChI>  (140) 
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

>  <rotatable bonds>  (140) 
2

>  <HBD>  (140) 
2

>  <HBA>  (140) 
2

>  <molwt>  (140) 
442.3810808399999

>  <pubchem cid>  (140) 
72326

>  <species>  (140) 
T. catharinensis

>  <references>  (140) 
24660464

>  <activities>  (140) 
Antioxidant

$$$$

     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.0768   -3.2419    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -2.3624    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -2.7714   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -0.9609    0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1654   -0.2491    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216    0.4230   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869    0.9823   -0.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8530   -0.4808   -0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5429    0.0793    0.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282   -1.3556    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.8649    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.8318    0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6465   -0.2257    0.8376 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1700   -1.0842    1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.2450    2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -0.6496    1.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9100    0.1302   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -0.7024   -0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0278    0.3866   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    0.9319   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.5627   -0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6528    0.2972   -0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2048    1.5560   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    1.6346   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.8935   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    1.5297    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.4973    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727   -0.2833   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    0.5056    1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.1509    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.5931    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.2823    1.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    2.6600    0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  6
 21 26  1  1
 17 27  1  0
 17 28  1  0
 16 29  1  1
 13 30  1  1
  7 31  1  1
 31 32  2  0
 31 33  1  0
  8  4  1  1
 24  7  1  0
 22  9  1  0
 21 12  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (141) 
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O

>  <name>  (141) 
Betulinic acid

>  <InChI>  (141) 
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

>  <rotatable bonds>  (141) 
2

>  <HBD>  (141) 
2

>  <HBA>  (141) 
2

>  <molwt>  (141) 
456.3603453959999

>  <pubchem cid>  (141) 
64971

>  <species>  (141) 
T. contorta;T. inconspicua

>  <references>  (141) 
31274013;35052998

>  <activities>  (141) 
Anticolon cancer;Antimicrobial

$$$$

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.7014    0.0347   -3.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -0.0632   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -0.1340   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -0.2293   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -1.4643    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -1.5730    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -2.8178    2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -1.5497    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -0.4432    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.3677    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749   -1.3019   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    0.7645    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.7074    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    2.8585    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    2.9482    1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.9727    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    0.7955    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    0.3392   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.9952   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -0.9401   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.0304   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -0.1788   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -0.6333    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -2.0671    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    0.1018   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    0.9628   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    0.2402   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335    1.0733    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (142) 
CCCCC(CC)COC(=O)/C1=C/C=C\CC1C(O)OCC(CC)CCCC

>  <name>  (142) 
(Bis(2-ethylhexyl) benzene-1,2-dicarboxylate

>  <InChI>  (142) 
InChI=1S/C24H42O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15,19-20,22,24,26H,5-10,13-14,16-18H2,1-4H3

>  <rotatable bonds>  (142) 
15

>  <HBD>  (142) 
1

>  <HBA>  (142) 
4

>  <molwt>  (142) 
394.308309824

>  <pubchem cid>  (142) 
8343

>  <species>  (142) 
T. bufalina

>  <references>  (142) 
30411487

>  <activities>  (142) 
Cytotoxicity

$$$$

     RDKit          2D

 55 64  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  1
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  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  6
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 18 19  1  0
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 29 30  1  0
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 33 34  1  0
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 39 40  1  0
 33 41  1  0
 41 42  1  6
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 18 46  1  0
 46 47  2  0
 47 48  1  0
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 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  2  0
 13 54  1  0
 54 55  1  1
 12  3  1  0
 54  5  1  0
 17  7  1  0
 47 16  1  0
 45 20  1  0
 41 22  1  0
 40 32  1  0
 44 33  1  0
 39 34  1  0
 53 46  1  0
M  END
>  <canonical_smiles>  (143) 
CC[C@]1([H])C[C@]2([H])C[C@@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3N(CC5=C[C@]6(CCO)CC(C(OC)=O)=C7C8(C9=CC=CC=C9N7)[C@]6([H])N(CC8)C5)C%10=C4C=C(OC)C=C%10)[C@@H]2O

>  <name>  (143) 
Biscarpamontamine A

>  <InChI>  (143) 
InChI=1S/C44H52N4O7/c1-5-26-18-27-21-44(41(52)55-4)36(26)47(38(27)50)15-12-29-30-19-28(53-2)10-11-34(30)48(37(29)44)24-25-20-42(14-17-49)22-31(39(51)54-3)35-43(13-16-46(23-25)40(42)43)32-8-6-7-9-33(32)45-35/h6-11,19-20,26-27,36,38,40,45,49-50H,5,12-18,21-24H2,1-4H3/t26-,27-,36+,38-,40-,42-,43?,44-/m1/s1

>  <rotatable bonds>  (143) 
8

>  <HBD>  (143) 
3

>  <HBA>  (143) 
11

>  <molwt>  (143) 
748.383600004

>  <pubchem cid>  (143) 
46883149

>  <species>  (143) 
T. sphaerocarpa

>  <references>  (143) 
19711971

>  <activities>  (143) 
Cytotoxicity

$$$$

     RDKit          3D

 55 67  0  0  0  0  0  0  0  0999 V2000
    2.5405    1.2319   -1.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
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 23 24  1  1
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 27 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 27 38  1  0
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 39 40  1  0
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 41 42  1  0
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 43 44  1  0
 42 45  2  0
 45 46  1  0
 46 47  2  0
 25 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  0
 23 52  1  0
 52 53  1  6
 53 54  1  0
 54 55  1  0
 17  1  1  0
  1 20  1  6
 52  2  1  0
 55  2  1  0
 17  9  1  0
 16 11  1  0
 51 23  1  0
 36 28  1  0
 38 31  1  1
 39 33  1  1
 48 39  1  0
 47 40  1  0
 50 41  1  0
M  END
>  <canonical_smiles>  (144) 
[H][C@]12[C@]34CC(C(OC)=O)=C5NC6=CC=CC=C6[C@@]51CCN2[C@H](O)[C@]7(C[C@@](C[C@@]([C@@H]8CCN9CC%10)(CC(O8)=O)[C@@]9([H])[C@@]%11%10C%12=C%13C(OC)=CC=C%12)([H])[C@]%11(O)N%13C7)[C@@H]3OCC4

>  <name>  (144) 
Biscarpamontamine B

>  <InChI>  (144) 
InChI=1S/C43H48N4O8/c1-52-28-9-5-7-26-31(28)47-22-40(19-23-18-39-21-30(48)55-29(39)10-14-45-15-12-42(26,35(39)45)43(23,47)51)36-38(13-17-54-36)20-24(33(49)53-2)32-41(11-16-46(34(38)41)37(40)50)25-6-3-4-8-27(25)44-32/h3-9,23,29,34-37,44,50-51H,10-22H2,1-2H3/t23-,29-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+/m0/s1

>  <rotatable bonds>  (144) 
2

>  <HBD>  (144) 
3

>  <HBA>  (144) 
12

>  <molwt>  (144) 
748.347214496

>  <pubchem cid>  (144) 
46883150

>  <species>  (144) 
T. sphaerocarpa

>  <references>  (144) 
19711971

>  <activities>  (144) 
Cytotoxicity

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
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    8.6433   -0.5360   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    0.9038   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736    0.3868    0.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7173    1.1672    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.5347    1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    3.2918    2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    0.7069    2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -1.1793    0.7459 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3368   -1.1257    2.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -0.8848    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.0563    2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    0.6418   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.7893   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.7478   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.9006   -1.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    1.1007   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -0.7661    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -1.2094   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -0.7355   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364   -0.0305    0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2892    1.3411    0.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8132    0.8346    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9911   -0.4021    2.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -0.7024    3.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    1.6653    2.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346    0.8729   -1.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7417    1.6724   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    1.5138   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -2.5963   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -2.9191    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -1.7825    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -4.2290    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -5.1852   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -4.8492   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -3.5353   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 22 25  2  0
 21 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
  9 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  1  0
 40 43  2  0
 38 44  1  0
 44 45  1  0
 44 46  1  0
 36 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 46  3  1  0
 39  4  1  0
 32  7  1  0
 29 10  1  0
 21 11  1  0
 30 12  1  0
 26 17  1  0
 49 35  1  0
 53 47  1  0
M  END
>  <canonical_smiles>  (145) 
C/C=C1[C@@]2([H])C[C@H](C3=CC(C4=C5N6C[C@@](CC[C@H]7CC)([H])C[C@]5(C(OC)=O)[C@]7([H])NCC4)=C6C=C3OC)C8=C(C[C@]([C@@]2([H])C(OC)=O)([H])N(C)C\1)C9=C(N8)C=CC=C9

>  <name>  (145) 
Bistabercarpamine B

>  <InChI>  (145) 
InChI=1S/C44H54N4O5/c1-7-25-14-13-24-21-44(43(50)53-6)40(25)45-16-15-28-30-18-31(37(51-4)20-35(30)48(22-24)41(28)44)32-17-29-26(8-2)23-47(3)36(38(29)42(49)52-5)19-33-27-11-9-10-12-34(27)46-39(32)33/h8-12,18,20,24-25,29,32,36,38,40,45-46H,7,13-17,19,21-23H2,1-6H3/b26-8-/t24-,25-,29-,32-,36+,38+,40-,44+/m1/s1

>  <rotatable bonds>  (145) 
5

>  <HBD>  (145) 
2

>  <HBA>  (145) 
8

>  <molwt>  (145) 
718.4094208279998

>  <pubchem cid>  (145) 
102232618

>  <species>  (145) 
T. corymbose

>  <references>  (145) 
https://doi.org/10.1016/j.tetlet.2013.10.127

>  <activities>  (145) 
Growth inhibitory

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -5.4064   -3.7161    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -2.3851    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -2.1220    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.8135   -0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3744   -0.5416   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.5853   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    0.9717   -0.6143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0145    1.6053   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    2.7951   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    1.7994    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    2.2977    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    3.6652    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    4.7458    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    6.0620   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    3.9928   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.2909    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    1.2269   -0.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.1297   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -0.6993   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -2.0607   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -2.6407   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606   -4.0206   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -2.8311   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   -2.2656   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.8978   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.0191    0.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6703   -0.4474   -0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5424   -0.9134    0.7565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -1.6930    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.4521    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981   -1.3896    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  0
  2 31  2  0
 25 18  1  0
 26 16  1  0
 27  7  1  0
 28  4  1  0
 26 30  1  1
M  END
>  <canonical_smiles>  (146) 
CC(C[C@H]4C=C[C@@]3(CC)CC(C(OC)=O)=C2NC1=CC(OC)=CC=C1[C@@]52[C@H]3N4CC5)=O

>  <name>  (146) 
Bousmekine

>  <InChI>  (146) 
InChI=1S/C25H30N2O4/c1-5-24-9-8-16(12-15(2)28)27-11-10-25(23(24)27)19-7-6-17(30-3)13-20(19)26-21(25)18(14-24)22(29)31-4/h6-9,13,16,23,26H,5,10-12,14H2,1-4H3/t16-,23+,24+,25+/m1/s1

>  <rotatable bonds>  (146) 
5

>  <HBD>  (146) 
1

>  <HBA>  (146) 
6

>  <molwt>  (146) 
422.22055744

>  <pubchem cid>  (146) 
None

>  <species>  (146) 
T. divaricata

>  <references>  (146) 
34933610

>  <activities>  (146) 
Cytotoxicity

$$$$

     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.8709   -1.9294    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -1.0612   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013   -0.6675   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.4347   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -0.6877    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.0605    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.4098    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    0.1877    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.1482    1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    1.1332   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    1.7160   -0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    1.4814   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.8806   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
M  END
>  <canonical_smiles>  (147) 
O=C(O)/C=C/C1=CC(O)=C(O)C=C1

>  <name>  (147) 
Caffeic acid

>  <InChI>  (147) 
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

>  <rotatable bonds>  (147) 
2

>  <HBD>  (147) 
3

>  <HBA>  (147) 
3

>  <molwt>  (147) 
180.042258736

>  <pubchem cid>  (147) 
689043

>  <species>  (147) 
T. catharinensis

>  <references>  (147) 
https://doi.org/10.1016/j.jab.2014.01.004

>  <activities>  (147) 
Antiherpes;Antiherpetic;Antimicrobial;Antimycobacterial;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.9049    1.1377   -2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    0.3482   -0.5965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2783    1.2059   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    0.6614    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -0.9271    0.9642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1486   -1.2713    2.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4341   -0.7112    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373    0.2094   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645   -0.1823    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.4287    0.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400    0.6413    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    0.4990    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.3042    0.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5755    0.6008   -0.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0237    1.0544   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.1507   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.8306   -0.5810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5026    0.0838    0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5043    0.7887    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.7290    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.2531    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.2950   -0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8674   -0.2518   -2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069   -0.9616   -1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    0.4486   -1.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7949    0.3520    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983   -0.3495   -1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -1.6314   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.8006    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 22 28  1  1
 14 29  1  6
 14 10  1  0
 18 13  1  0
 22 17  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (148) 
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

>  <name>  (148) 
Campesterol

>  <InChI>  (148) 
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

>  <rotatable bonds>  (148) 
5

>  <HBD>  (148) 
1

>  <HBA>  (148) 
1

>  <molwt>  (148) 
400.37051615599995

>  <pubchem cid>  (148) 
173183

>  <species>  (148) 
T. catharinensis

>  <references>  (148) 
24660464

>  <activities>  (148) 
Antioxidant

$$$$

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.5312   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -3.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9925   -2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225    2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 15  2  1  0
 16  2  1  0
  8  5  1  0
M  END
>  <canonical_smiles>  (149) 
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2

>  <name>  (149) 
Caryophyllene oxide

>  <InChI>  (149) 
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1

>  <rotatable bonds>  (149) 
0

>  <HBD>  (149) 
0

>  <HBA>  (149) 
1

>  <molwt>  (149) 
220.182715388

>  <pubchem cid>  (149) 
1742210

>  <species>  (149) 
T. catharinensis

>  <references>  (149) 
22273350

>  <activities>  (149) 
Antioxidant

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.6387    1.5304   -2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.4715   -1.6054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -0.6868   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -1.4581   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -2.5853   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -2.9864    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -2.1755    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.0493   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    0.0247   -0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1675   -0.5548   -0.4452 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5734   -1.3338    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -2.0132    0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -2.7917    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.3614    1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    0.8976    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    2.1597    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    2.4654   -0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    1.9116   -1.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6950    1.5321   -1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.7211   -0.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8152    1.7353    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    2.9006    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    1.6856    1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    0.6415    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    0.3194   -1.7270 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 11 14  2  0
  9 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  2  0
 23 24  1  0
 18 25  1  0
 25  2  1  1
  8  3  1  0
 25  9  1  0
 20 10  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (150) 
CN1C2=CC=CC=C2[C@]3([C@@H]4C(OC)=O)CCN5[C@](C[C@H]4/C(C5)=C\C)([H])[C@]13[H]

>  <name>  (150) 
Cathafoline

>  <InChI>  (150) 
InChI=1S/C21H26N2O2/c1-4-13-12-23-10-9-21-15-7-5-6-8-16(15)22(2)19(21)17(23)11-14(13)18(21)20(24)25-3/h4-8,14,17-19H,9-12H2,1-3H3/b13-4-/t14-,17-,18-,19-,21-/m0/s1

>  <rotatable bonds>  (150) 
1

>  <HBD>  (150) 
0

>  <HBA>  (150) 
4

>  <molwt>  (150) 
338.199428072

>  <pubchem cid>  (150) 
None

>  <species>  (150) 
T. dichotoma

>  <references>  (150) 
22350216

>  <activities>  (150) 
Vasorelaxant

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -5.1697   -0.5129    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.9912    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -0.3555    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    0.5809   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    1.5718   -1.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4247    1.5679    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    0.3189    0.2980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6210   -0.9988   -0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5976   -0.7902   -1.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.4734   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -1.6036   -2.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.7071   -2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.2794   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.1397   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.4016    0.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.1782    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    0.3151    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    0.0046    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.4337   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.5707   -1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -0.2568   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.2147    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -0.6367    2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    1.1884    2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.1812    3.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
  8  3  1  1
 10  5  1  0
 14  7  1  0
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (151) 
CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

>  <name>  (151) 
Catharantine

>  <InChI>  (151) 
InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1

>  <rotatable bonds>  (151) 
2

>  <HBD>  (151) 
1

>  <HBA>  (151) 
3

>  <molwt>  (151) 
336.18377800799993

>  <pubchem cid>  (151) 
None

>  <species>  (151) 
T. penduliflora

>  <references>  (151) 
34029654

>  <activities>  (151) 
Inhibitory

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.1146    3.2103   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    2.1975    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    1.1364    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    1.3104    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    2.5403    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    2.4816    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.5272   -0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    0.2254    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.3770    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -0.7805    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -1.5815   -0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -2.8270   -0.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2504   -3.3694    0.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -2.0262   -1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7094   -1.6099   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -0.5660    0.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4134   -0.5617    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.3834    2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -0.3907    3.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.7269    2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    0.9757   -0.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4730    0.3841   -1.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8791    1.6457   -2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    1.1943   -3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -0.5818   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.9744   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.1159   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.0718   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -0.2156   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -1.4231   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 17 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 11 26  1  0
 26 27  2  0
  3 28  2  0
 28 29  1  0
 29 30  1  0
 21  7  1  6
 26  8  1  0
 16 10  1  0
 14 25  1  6
 28 27  1  0
M  END
>  <canonical_smiles>  (152) 
COC(C(CCN1)=C2C=C3N([C@@H](O)[C@@]4([H])C[C@]3(C(OC)=O)[C@]1([H])[C@@H](CC)C4)C2=C5)=C5OC

>  <name>  (152) 
Chippiine

>  <InChI>  (152) 
InChI=1S/C23H30N2O5/c1-5-12-8-13-11-23(22(27)30-4)18-9-15-14(6-7-24-20(12)23)19(29-3)17(28-2)10-16(15)25(18)21(13)26/h9-10,12-13,20-21,24,26H,5-8,11H2,1-4H3/t12-,13+,20-,21-,23+/m0/s1

>  <rotatable bonds>  (152) 
4

>  <HBD>  (152) 
2

>  <HBA>  (152) 
7

>  <molwt>  (152) 
414.21547205999997

>  <pubchem cid>  (152) 
None

>  <species>  (152) 
T. chippii

>  <references>  (152) 
4031898

>  <activities>  (152) 
Antimicrobial

$$$$

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.3788    1.6383   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    2.2695   -0.4217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3572    1.8854    1.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3144    0.2361    0.9854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7202   -0.0928   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    0.1560   -0.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1090   -0.6872   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406   -0.9628   -2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1933   -1.2817   -0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323   -0.2358    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.0612    0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    0.1463    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    0.7912   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.3504    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.0102   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.3840   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -1.5873    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145   -1.9537    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -1.1217   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    0.1213   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    0.4985   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -1.3761    0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -3.2303    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469    1.8985    1.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049    3.6941   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  1
  4 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 18 23  1  0
  3 24  1  1
  2 25  1  1
  6  1  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (153) 
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

>  <name>  (153) 
Chlorogenic acid

>  <InChI>  (153) 
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

>  <rotatable bonds>  (153) 
4

>  <HBD>  (153) 
6

>  <HBA>  (153) 
8

>  <molwt>  (153) 
354.09508215599993

>  <pubchem cid>  (153) 
1794427

>  <species>  (153) 
T. catharinensis

>  <references>  (153) 
https://doi.org/10.1016/j.jab.2014.01.004

>  <activities>  (153) 
Antiherpes;Antiherpetic;Antimicrobial;Antimycobacterial;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 55 63  0  0  0  0  0  0  0  0999 V2000
   -1.3028    0.0637    3.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.7585    3.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    0.2244    3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    0.8695    3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    1.1026    1.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961   -0.2476    1.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6439   -0.0818   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    0.4400   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.1777   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.1008   -0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1666   -0.4810    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.1607    2.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5374   -1.3141    1.3698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3563   -2.0552    2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -3.1476    2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -2.3423    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140   -2.3245   -0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -3.4064    0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -4.3854   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -1.0070   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.1888   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -1.1260   -2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.8685   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6855   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.7578    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -0.4560    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.4940   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.7486   -1.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820   -0.3113   -0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6910   -1.3524    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -0.9236    1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5865    0.0958    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    1.4772   -0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2483    1.1574    0.1240 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2115    0.7095    1.5888 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157    0.1062    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.8729    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.2074    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1688    2.2091    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3642    3.5770    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964    2.7499    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -0.1444   -1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    0.9054   -2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -1.1266   -2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -0.9345   -4.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.4355   -2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.6286   -4.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    1.0769   -1.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376    2.0221   -1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    3.1943   -2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    3.9480   -2.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    3.5961   -2.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.4313   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.6621   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    2.0166    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  1
 35 36  1  0
 35 37  1  0
 37 38  1  0
 33 39  1  0
 39 40  1  6
 39 41  1  0
 29 42  1  6
 42 43  2  0
 42 44  1  0
 44 45  1  0
 21 46  1  0
 46 47  1  0
  9 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
  5 55  1  0
 12  3  1  0
 13  6  1  0
 54  8  1  0
 25 20  1  0
 28 23  1  0
 38 26  1  0
 34 29  1  0
 36 31  1  0
 54 49  1  0
M  END
>  <canonical_smiles>  (154) 
C/C=C\1/CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)OC)NC9=CC=CC=C39)C

>  <name>  (154) 
Conodiparine A

>  <InChI>  (154) 
InChI=1S/C44H54N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,23-24,28,31,33,37,40,45-46,49-50H,12-14,16-17,19-22H2,1-6H3/b25-7-/t23-,24+,28+,31+,33-,37-,40-,43+,44-/m0/s1

>  <rotatable bonds>  (154) 
6

>  <HBD>  (154) 
4

>  <HBA>  (154) 
9

>  <molwt>  (154) 
750.3992500680001

>  <pubchem cid>  (154) 
11136411

>  <species>  (154) 
T. corymbosa

>  <references>  (154) 
12542336;9873417

>  <activities>  (154) 
Cytotoxicity

$$$$

     RDKit          3D

 55 63  0  0  0  0  0  0  0  0999 V2000
   -4.3952    5.4155    2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    4.2421    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    3.2359    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    3.0751    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    1.8521   -0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415    0.7907    1.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5419   -0.5073    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -0.5657   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -0.0620   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.8755    0.0964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3055    2.1368    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    2.1319    1.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5534    0.9069    1.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2778    1.4690    3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    0.5530    3.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -0.2729    2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.5588    2.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -1.1765    3.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.3950    3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.3642   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.2070   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    2.6076   -2.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    2.1113   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    1.2438   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    0.8618   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.0059    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -0.1876   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.5753   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122    0.8189   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -0.3516   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -0.6792   -0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130    0.3850    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -0.0589    1.6967 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7497   -1.4669    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -2.5370    0.9890 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8514   -1.7986   -0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8594   -1.0445    0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5221   -0.4840    1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -2.2049    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -3.3828    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -2.0128    2.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -3.0837    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -3.4058   -0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7872   -3.8267    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493   -2.2944   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    2.7135   -2.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    3.6185   -3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -0.4631   -1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -1.2711   -2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -1.9190   -3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -2.6967   -4.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -2.7947   -3.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -2.1202   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -1.3453   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    1.7708   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  6
 33 34  1  0
 35 34  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  1
 39 40  2  0
 39 41  1  0
 41 42  1  0
 35 43  1  0
 43 44  1  1
 43 45  1  0
 21 46  1  0
 46 47  1  0
  9 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
  5 55  1  0
 12  3  1  0
 13  6  1  0
 54  8  1  0
 25 20  1  0
 28 24  1  0
 37 27  1  0
 36 31  1  1
 38 33  1  0
 54 49  1  0
M  END
>  <canonical_smiles>  (155) 
C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)OC)NC9=CC=CC=C39)C

>  <name>  (155) 
Conodiparine B

>  <InChI>  (155) 
InChI=1S/C44H54N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,23-24,29,31-32,35,40,45-46,49-50H,14-22H2,1-6H3/b25-7+/t23-,24+,29+,31+,32-,35-,40-,43+,44-/m0/s1

>  <rotatable bonds>  (155) 
6

>  <HBD>  (155) 
4

>  <HBA>  (155) 
9

>  <molwt>  (155) 
750.3992500680001

>  <pubchem cid>  (155) 
101226042

>  <species>  (155) 
T. corymbosa

>  <references>  (155) 
12542336;9873417

>  <activities>  (155) 
Cytotoxicity

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
   -8.5771    2.3596   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111    1.4216    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121    0.9097   -0.7596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0173    2.2885   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    3.1012   -0.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8491    2.1788   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    0.8084   -0.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4096    0.2175    0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3303    1.1873    1.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372    2.4402    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    0.4833    2.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -0.8238    2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.4991    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.2035    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.2585    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.3506    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.8541    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -1.5397    3.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.7400    3.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -1.2228    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.5552    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    0.0387    0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4140    0.7114    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    2.1203    0.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2581    2.1079   -0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0272    0.6588   -0.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2580   -0.2261   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.3226   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -1.2277   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -2.4350   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -3.3167   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -4.6987   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -5.4014   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -4.7054   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -3.2820   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -2.6533   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    0.2718    1.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.4990    2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    2.4226    1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    3.3688    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    4.1447    2.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -0.7674    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.0943   -1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.0912   -2.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    2.0858   -2.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.0726   -3.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -1.3755    2.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -2.0796    3.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.1157   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    0.6896   -2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.2474   -1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -2.0273   -3.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 21  1  1
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 37 42  1  0
 25 43  1  6
 43 44  2  0
 43 45  1  0
 45 46  1  0
 20 47  1  0
 47 48  1  0
  7 49  1  6
 49 50  2  0
 49 51  1  0
 51 52  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
 29 22  1  0
 39 24  1  0
 36 28  1  0
 36 31  1  0
M  END
>  <canonical_smiles>  (156) 
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@@H]\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)OC)C(=O)OC

>  <name>  (156) 
Conodurine

>  <InChI>  (156) 
InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8-/t23-,24+,29+,31-,33+,35+,40+,43-/m1/s1

>  <rotatable bonds>  (156) 
5

>  <HBD>  (156) 
2

>  <HBA>  (156) 
7

>  <molwt>  (156) 
704.3937707640002

>  <pubchem cid>  (156) 
5477056

>  <species>  (156) 
T. laeta;T. van heurkii;T. johnstonii;T. corymbosa;T. divaricata;T. chippii;T. holstii;T. bufalina

>  <references>  (156) 
http://dx.doi.org/10.1590/S0103-50532001000300008;31724098;31302343;http://www.ukm.my/jsm/pdf_files/SM-PDF-42-6-2013/01%20Heida%20Nadia.pdf;29689587;32356659;25449423;16734986;561182;561182;621649;24773071;12809725;18797794;7997477;4031898;29319316

>  <activities>  (156) 
Acetylbutyrylcholinesterase inhibitory;Acetylcholinesterase inhibitory;Antibacterial;Anticancer;Antiinflammatory;Antileishmanial;Antileukemic;Antimicrobial;Antioxidant;Antiproliferative;Cholinesterase;Cytotoxicity;Growth inhibitory;Inhibitory;Lysosomal acidification;Reproducible

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
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   -7.0072   -2.1312    1.2067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5620   -1.4060   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988    0.0763   -0.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5974   -0.2958   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -1.3970   -0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4251   -1.6055    1.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6371   -0.0772    1.6386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6728    0.5569    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342    1.4687    1.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593    0.5668    2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.0288    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -0.4605    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -1.0168   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -1.1959   -0.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -0.7619   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.7194   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.2020   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    0.2603    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    0.2313    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.2860    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    0.7342    1.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    1.2638    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.1977   -1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2450   -0.6063    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.4870   -0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6119   -0.9057    0.5901 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7942    0.7090    0.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0876    1.3112   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    1.9919   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.3273   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    2.2376   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    3.4645   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    4.7606   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    5.8447   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    5.6689   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    4.3426   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    3.3303   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    0.4135   -0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973   -0.4024   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -0.8752   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -0.7857   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077   -0.2117   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690   -0.0494    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -1.0039    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.0811    2.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -2.2635    2.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -2.5615    3.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665   -2.7380   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -3.2940   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698   -3.4797   -1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -4.7728   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 25 19  1  1
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 40 45  1  0
 28 46  1  1
 46 47  2  0
 46 48  1  0
 48 49  1  0
  7 50  1  6
 50 51  2  0
 50 52  1  0
 52 53  1  0
  8  3  1  0
 10  5  1  0
 15  7  1  0
 22 14  1  0
 22 17  1  0
 32 25  1  0
 42 27  1  0
 39 31  1  0
 39 34  1  0
M  END
>  <canonical_smiles>  (157) 
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=CC(=C(C=C45)OC)[C@@H]6C[C@@H]\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC)C(=O)OC

>  <name>  (157) 
Conodusarine

>  <InChI>  (157) 
InChI=1S/C43H50N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-19-35(51-4)29(17-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h8-12,17,19,22,24,27,30,34,36,39,44-45H,7,13-16,18,20-21H2,1-6H3/b23-8+/t22-,24+,27-,30-,34-,36-,39-,43+/m0/s1

>  <rotatable bonds>  (157) 
5

>  <HBD>  (157) 
2

>  <HBA>  (157) 
7

>  <molwt>  (157) 
718.3730353200001

>  <pubchem cid>  (157) 
101339716

>  <species>  (157) 
T. corymbosa

>  <references>  (157) 
http://www.ukm.my/jsm/pdf_files/SM-PDF-42-6-2013/01%20Heida%20Nadia.pdf

>  <activities>  (157) 
Antioxidant

$$$$

     RDKit          3D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -3.6816    1.5768   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    0.8700    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    0.9956    0.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -0.2113    0.7114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0149   -1.1919   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -1.9833   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2140   -1.7134    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -0.2437    1.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6681    0.7227    0.4714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2207    0.2993   -0.9070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.8394   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    1.4646   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    1.9384   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.7659    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -0.1307    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -1.0475    1.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.7816    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -1.3810    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -0.7891   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.3407   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.9647   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    0.3741   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  9  4  1  0
 11  6  1  0
  8 15  1  6
 22 14  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (158) 
CC(=O)[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45

>  <name>  (158) 
Conodusine A

>  <InChI>  (158) 
InChI=1S/C19H22N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,12,15-16,19-20H,6-10H2,1H3/t12-,15-,16+,19+/m1/s1

>  <rotatable bonds>  (158) 
1

>  <HBD>  (158) 
1

>  <HBA>  (158) 
2

>  <molwt>  (158) 
294.17321332399996

>  <pubchem cid>  (158) 
132566481

>  <species>  (158) 
T. corymbosa

>  <references>  (158) 
27077800

>  <activities>  (158) 
Growth inhibitory

$$$$

     RDKit          3D

 23 29  0  0  0  0  0  0  0  0999 V2000
   -1.3273   -2.0254    0.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5353    0.1952    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9000    0.3498    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.3534   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.5305   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7115   -0.0204   -1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3989   -0.1005    0.0754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6952   -2.1195    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765    0.3143   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    1.3622   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.2059    0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    0.2204   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    1.3131    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    2.0899    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    1.7474   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    0.6817   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.0820   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    1.3822    1.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  1
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 18 23  1  0
 11  1  1  0
 13  1  1  0
 12  3  1  0
 23  4  1  0
 12  8  1  0
 12  9  1  6
 22 17  1  0
M  END
>  <canonical_smiles>  (159) 
[H][C@@]12C[C@]3(C4=C(CCN5C6[C@@H](C1([C@]653)C2)C(C)=O)C7=C(C=CC=C7)N4)[H]

>  <name>  (159) 
Conodusine B

>  <InChI>  (159) 
InChI=1S/C20H20N2O/c1-10(23)16-18-20-14(8-11-9-19(11,16)20)17-13(6-7-22(18)20)12-4-2-3-5-15(12)21-17/h2-5,11,14,16,18,21H,6-9H2,1H3/t11-,14-,16-,18?,19?,20-,22?/m0/s1

>  <rotatable bonds>  (159) 
1

>  <HBD>  (159) 
1

>  <HBA>  (159) 
2

>  <molwt>  (159) 
304.15756326

>  <pubchem cid>  (159) 
132566482

>  <species>  (159) 
T. corymbosa

>  <references>  (159) 
27077800

>  <activities>  (159) 
Growth inhibitory

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.8592    2.0248   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    1.1946   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    0.4249    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    1.3155    0.7297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7814    0.2529    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -1.2365    1.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7374   -1.1240    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.4034    1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2553    0.7358   -0.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7189   -0.6025   -0.6487 N   0  0  2  0  0  4  0  0  0  0  0  0
   -2.5857   -1.3489    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -1.3689   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -0.6463   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.2053   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.2188    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.5295    1.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.2793    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    0.3980    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    0.0554   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.4078   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -0.5261   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -0.1848   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.1819   -1.8421 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  1  6
  9  4  1  1
 11  6  1  0
  8 15  1  6
 22 14  1  0
 22 17  1  0
M  CHG  2  10   1  23  -1
M  END
>  <canonical_smiles>  (160) 
CC(=O)[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@+](C2)(CCC4=C3NC5=CC=CC=C45)[O-]

>  <name>  (160) 
Conodusine C

>  <InChI>  (160) 
InChI=1S/C19H22N2O2/c1-11(22)15-8-12-9-16-18-14(6-7-21(23,10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,12,15-16,19-20H,6-10H2,1H3/t12-,15-,16+,19+,21-/m1/s1

>  <rotatable bonds>  (160) 
1

>  <HBD>  (160) 
1

>  <HBA>  (160) 
2

>  <molwt>  (160) 
310.168127944

>  <pubchem cid>  (160) 
139048502

>  <species>  (160) 
T. corymbosa

>  <references>  (160) 
27077800

>  <activities>  (160) 
Growth inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -4.1562    1.7901   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    1.0394   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    1.2022    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    0.7388   -0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1965    0.5695    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.5786    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -1.3889    2.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.5403    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.5901   -0.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6834   -1.8163    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060   -0.6248   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.4623   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -0.7737   -0.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -1.2658    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -0.7869    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.6423    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.3943    1.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.9802    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -0.2125   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.7984   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.2617   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.8816   -1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757   -0.2480   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    0.9385   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.5485    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165    0.3057   -0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  2 26  2  0
 25 18  1  0
 19  9  1  0
 13  4  1  0
 16  3  1  0
 15  6  1  0
M  END
>  <canonical_smiles>  (161) 
CC(C4[C@H]3C(C5=O)C([C@](O)2CCN3CC5C4)=NC1=C2C=C(OC)C=C1)=O

>  <name>  (161) 
Conodusine D

>  <InChI>  (161) 
InChI=1S/C20H22N2O4/c1-10(23)13-7-11-9-22-6-5-20(25)14-8-12(26-2)3-4-15(14)21-19(20)16(17(13)22)18(11)24/h3-4,8,11,13,16-17,25H,5-7,9H2,1-2H3/t11?,13?,16?,17-,20+/m0/s1

>  <rotatable bonds>  (161) 
2

>  <HBD>  (161) 
1

>  <HBA>  (161) 
6

>  <molwt>  (161) 
354.15795718399994

>  <pubchem cid>  (161) 
None

>  <species>  (161) 
T. corymbosa

>  <references>  (161) 
27077800

>  <activities>  (161) 
Growth inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.3352    2.7007    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    1.8079    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    2.1352    2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    3.3952    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    0.4242    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7953    0.1033    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.1710   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -0.2101   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.0816   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -1.0690   -1.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -2.0743   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    0.2019   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.2004    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    0.1488   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.1332   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    0.1174   -2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -1.1214    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -1.6681    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.5092    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -0.4019   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -0.7181   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.8971   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -0.7683    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -0.4529    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.2689    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    0.0440    1.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 20  1  0
 26  6  1  0
 12  5  1  0
 19  5  1  0
 18 11  1  0
M  END
>  <canonical_smiles>  (162) 
O=[C@@](OC)[C@]34C2=C(CCN(C5)C3C(C(C)=O)CC5C4)C1=CC=CC=C1N2

>  <name>  (162) 
Conodusine E

>  <InChI>  (162) 
InChI=1S/C21H24N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,13,16,19,22H,7-11H2,1-2H3/t13?,16?,19?,21-/m1/s1

>  <rotatable bonds>  (162) 
2

>  <HBD>  (162) 
1

>  <HBA>  (162) 
4

>  <molwt>  (162) 
352.178692628

>  <pubchem cid>  (162) 
None

>  <species>  (162) 
T. corymbosa

>  <references>  (162) 
27077800

>  <activities>  (162) 
Growth inhibitory

$$$$

     RDKit          2D

 54 65  0  0  0  0  0  0  0  0999 V2000
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    3.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8586   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4687   -1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1971   -4.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -4.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6889   -4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2990   -5.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7908   -6.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6725   -4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0624   -3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5706   -3.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9605   -2.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1740   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3875   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1771   -2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1771   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4761   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7752   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7752   -2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4761   -3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1643   -4.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0742   -3.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4009   -7.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  9 12  1  0
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 16 17  2  0
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 17 20  1  0
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 29 30  1  0
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 41 42  2  0
 42 43  1  0
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 30 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 28 53  1  6
 53 54  1  0
  8  3  1  0
 43 31  1  0
 14  3  1  0
 32 36  1  1
 42 37  1  0
 18  6  1  0
  7 11  1  6
 15 13  1  0
 23 16  1  0
 34 24  1  0
 25 27  1  1
 33 28  1  0
M  END
>  <canonical_smiles>  (163) 
CC[C@]12CC[C@H]3[C@@]4([C@H]1N(CC4)C[C@@H]5[C@H]2O5)C6=C(N3C)C=CC(=C6)[C@@H]7[C@@H]8[C@@H](O8)[C@]9(CC(=C1[C@@]2([C@H]9N7CC2)C2=CC(=C(C(=C2N1)OC)OC)O)C(=O)OC)CC

>  <name>  (163) 
Conofoline

>  <InChI>  (163) 
InChI=1S/C43H52N4O7/c1-7-40-12-11-28-42(13-15-46(38(40)42)20-27-35(40)53-27)23-17-21(9-10-25(23)45(28)3)30-33-36(54-33)41(8-2)19-22(37(49)52-6)34-43(14-16-47(30)39(41)43)24-18-26(48)31(50-4)32(51-5)29(24)44-34/h9-10,17-18,27-28,30,33,35-36,38-39,44,48H,7-8,11-16,19-20H2,1-6H3/t27-,28+,30-,33-,35-,36-,38+,39+,40-,41-,42+,43+/m1/s1

>  <rotatable bonds>  (163) 
6

>  <HBD>  (163) 
2

>  <HBA>  (163) 
11

>  <molwt>  (163) 
736.3836000040001

>  <pubchem cid>  (163) 
15215005

>  <species>  (163) 
T. corymbosa;T. divaricata;T. officinalis

>  <references>  (163) 
30869890;12929658;25687604;23944995;34500306;29758521;17191876

>  <activities>  (163) 
Antiproliferative;Biological;Cytotoxicity;Growth inhibitory

$$$$

     RDKit          2D

 54 65  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0
 21 24  2  0
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 25 26  1  0
 11 27  1  1
 27 28  1  0
 10 29  1  6
  8 30  1  1
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
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 48 49  1  1
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 36 52  1  0
  7 53  1  0
 53 54  1  0
 24  2  1  0
 20  4  1  0
  5 54  1  6
 18  5  1  0
 11  6  1  0
  9 29  1  6
 35 30  1  0
 42 34  1  0
 42 37  1  0
 48 40  1  0
 41 45  1  1
 49 47  1  0
M  END
>  <canonical_smiles>  (164) 
O=C1C=C2[C@@]34[C@@]5([H])N([C@@H]([C@@H]6[C@H]([C@]5(CC(C(OC)=O)=C4N=C2C(OC)=C1OC)CC)O6)C7=CC=C(C8=C7)N([C@@]9([H])CC[C@]%10([C@@]%11([H])[C@]98CCN%11C[C@@H]%12[C@H]%10O%12)CC)C)CC3

>  <name>  (164) 
Conofoline quinone

>  <InChI>  (164) 
InChI=1S/C43H50N4O7/c1-7-40-12-11-28-42(13-15-46(38(40)42)20-27-35(40)53-27)23-17-21(9-10-25(23)45(28)3)30-33-36(54-33)41(8-2)19-22(37(49)52-6)34-43(14-16-47(30)39(41)43)24-18-26(48)31(50-4)32(51-5)29(24)44-34/h9-10,17-18,27-28,30,33,35-36,38-39H,7-8,11-16,19-20H2,1-6H3/t27-,28+,30-,33-,35-,36-,38+,39+,40-,41-,42+,43+/m1/s1

>  <rotatable bonds>  (164) 
6

>  <HBD>  (164) 
0

>  <HBA>  (164) 
11

>  <molwt>  (164) 
734.36794994

>  <pubchem cid>  (164) 
None

>  <species>  (164) 
T. corymbosa;T. divaricata

>  <references>  (164) 
30869890;12929658

>  <activities>  (164) 
Antiproliferative;Biological;Growth inhibitory

$$$$

     RDKit          3D

 57 67  0  0  0  0  0  0  0  0999 V2000
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 45 47  1  6
M  END
>  <canonical_smiles>  (165) 
COC1=CC=C2C(NC3=C(C(OC)=O)C[C@@]4(CC)[C@H]5[C@]32CCN5[C@H](C6=C(C=C(NC7=C(C(OC)=O)C[C@@]8(CC)[C@H]9[C@]7%10CCN9[C@@H]%11[C@@H](O%11)C8)C%10=C6)OC)C[C@H]4O)=C1O

>  <name>  (165) 
Conolodinine B

>  <InChI>  (165) 
InChI=1S/C44H52N4O9/c1-7-41-18-22(37(51)55-5)34-44(12-14-48(39(41)44)36-30(20-41)57-36)25-15-21(29(54-4)16-26(25)45-34)27-17-31(49)42(8-2)19-23(38(52)56-6)35-43(11-13-47(27)40(42)43)24-9-10-28(53-3)33(50)32(24)46-35/h9-10,15-16,27,30-31,36,39-40,45-46,49-50H,7-8,11-14,17-20H2,1-6H3/t27-,30-,31+,36-,39-,40-,41+,42+,43-,44-/m0/s1

>  <rotatable bonds>  (165) 
7

>  <HBD>  (165) 
4

>  <HBA>  (165) 
13

>  <molwt>  (165) 
780.373429244

>  <pubchem cid>  (165) 
None

>  <species>  (165) 
T. corymbosa;T. divaricata

>  <references>  (165) 
30869890;34500306;34500306;29758521;29758521

>  <activities>  (165) 
Antiproliferative;Cytotoxicity;Growth inhibitory

$$$$

     RDKit          3D

 59 70  0  0  0  0  0  0  0  0999 V2000
    1.1590    1.8725    3.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.2182    1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6264    1.3348    1.4798 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9081    2.7150    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    2.7837    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.9415    2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.6269    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    0.9969    3.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396    1.6142    4.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315    1.9793    5.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    0.7557    2.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.0240    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -0.3098    0.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4468   -1.7585    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -1.6195   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    0.3579    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -0.4356    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -1.2119    1.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3105   -0.3308    2.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0260   -0.4576    3.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -0.3086    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    0.2003    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.2872    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.1155   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    0.0178   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -0.5231   -0.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3866    0.2862    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489    0.9979    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6197    2.4332    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695    3.0706   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959    4.4656   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039    3.1317    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    0.2256   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   -0.2390   -1.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0435    1.0550   -2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4498    1.6331   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -0.8432   -1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282   -2.2831   -1.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -2.8004   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -1.8566   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0634   -2.4527   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1626   -2.5816   -2.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2419   -0.9855   -2.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2579   -1.5435   -1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    0.8004    1.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.6123   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -0.6936    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124   -0.3135    0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -0.6388   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -0.5601   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.7288   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -0.9045   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147   -0.9839   -1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -2.0729   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -1.0700   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -1.3199   -4.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7958   -1.1440   -4.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054   -0.9852   -3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -1.1413   -4.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  6
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  1
 27 45  1  0
 24 46  1  0
 46 47  2  0
 12 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  2  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  2  0
 58 51  1  0
 50 13  1  0
 16  3  1  0
 19  2  1  0
 47 21  1  0
 18 47  1  6
 17 15  1  0
 45 23  1  0
 37 26  1  0
 43 34  1  0
 44 42  1  0
 40 26  1  0
M  END
>  <canonical_smiles>  (166) 
O[C@H]4[C@@]3(CC)CC(C(OC)=O)=C([C@](CC7)2C3N7[C@H]6[C@@H]4OC5=CC8=C(C[C@@]9%12C(C(C(OC)=O)C[C@@]%10(CC)C9N(CC%12)C[C@@H]%11[C@H]%10O%11)N8)C=[C@@]56)N=C(C2=C1)C(OC)=C(OC)C1=O

>  <name>  (166) 
Conolodinine C

>  <InChI>  (166) 
InChI=1S/C45H52N4O10/c1-7-42-17-23(39(53)57-6)35-45(24-14-26(50)31(54-3)32(55-4)29(24)47-35)10-12-49(41(42)45)30-21-13-20-16-44-9-11-48-19-28-37(59-28)43(8-2,40(44)48)18-22(38(52)56-5)34(44)46-25(20)15-27(21)58-33(30)36(42)51/h13-15,22,28,30,33-34,36-37,40-41,46,51H,7-12,16-19H2,1-6H3/t22?,28-,30-,33+,34?,36-,37-,40?,41?,42-,43-,44+,45+/m1/s1

>  <rotatable bonds>  (166) 
6

>  <HBD>  (166) 
2

>  <HBA>  (166) 
14

>  <molwt>  (166) 
808.3683438639999

>  <pubchem cid>  (166) 
None

>  <species>  (166) 
T. corymbosa

>  <references>  (166) 
30869890

>  <activities>  (166) 
Antiproliferative;Growth inhibitory

$$$$

     RDKit          3D

 60 70  0  0  0  0  0  0  0  0999 V2000
   -3.6560   -3.9528   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -2.6809   -1.8766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8503   -1.6554   -0.9571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3451   -1.7356   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -3.1156   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -2.3254    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -1.5365    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3528   -2.2104    2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -3.6153    2.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514   -4.1562    3.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473   -1.5389    2.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   -0.2117    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.4811    0.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2205    0.5971    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    0.6918   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.3069   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -0.3538   -1.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.6221   -0.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5612   -2.7598   -1.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0072   -1.8795   -2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -1.5737   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.4059   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -1.0991   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.9396   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.6060    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -1.1165   -0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7956   -0.2614   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    0.7204   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.1097   -1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.5211   -3.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    3.9017   -3.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    3.0172   -1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    0.8288   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7136    0.1656    0.6181 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8561    1.0037    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.2301    2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -1.1319    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218   -1.6100   -0.8523 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -2.9083   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -2.6007   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0231   -1.3049   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -1.4998    0.6885 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7257   -2.5751    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -0.2786    1.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8865    0.7799    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -0.9279   -2.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -1.1111    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -1.4147   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    0.7860    1.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    1.9408    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.8007    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    2.8570   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856    3.1720    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    3.3478    2.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9573    4.4526    3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    4.2111    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4346    5.4236    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945    5.8480   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739    4.0865   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    5.0478   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  6
 27 46  1  0
 24 47  1  0
 47 48  2  0
 12 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  2  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  2  0
 59 52  1  0
 51 13  1  0
 16  3  1  0
 19  2  1  0
 48 21  1  0
 18 48  1  6
 17 15  1  0
 46 23  1  0
 37 26  1  0
 44 34  1  0
 40 26  1  0
M  END
>  <canonical_smiles>  (167) 
O[C@H]4[C@@]3(CC)CC(C(OC)=O)=C([C@](CC7)2C3N7[C@H]6[C@@H]4OC5=CC8=C(C[C@@]9%11C(C(C(OC)=O)C[C@@]%10(CC)C9N(CC%11)C[C@H](O)[C@H]%10O)N8)C=[C@@]56)N=C(C2=C1)C(OC)=C(OC)C1=O

>  <name>  (167) 
Conolodinine D

>  <InChI>  (167) 
InChI=1S/C45H54N4O11/c1-7-42-17-22(38(54)58-5)34-44(9-11-48(40(42)44)19-27(51)36(42)52)16-20-13-21-28(15-25(20)46-34)60-33-30(21)49-12-10-45-24-14-26(50)31(56-3)32(57-4)29(24)47-35(45)23(39(55)59-6)18-43(8-2,37(33)53)41(45)49/h13-15,22,27,30,33-34,36-37,40-41,46,51-53H,7-12,16-19H2,1-6H3/t22?,27-,30+,33-,34?,36+,37+,40?,41?,42+,43+,44-,45-/m0/s1

>  <rotatable bonds>  (167) 
6

>  <HBD>  (167) 
4

>  <HBA>  (167) 
15

>  <molwt>  (167) 
826.378908548

>  <pubchem cid>  (167) 
None

>  <species>  (167) 
T. corymbosa

>  <references>  (167) 
30869890

>  <activities>  (167) 
Antiproliferative;Growth inhibitory

$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
   -4.9346    5.1398    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    4.0112    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    2.8877    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    2.5981   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411    1.3732   -0.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.1973   -0.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1470   -1.0502   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9131   -0.3086   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    0.5541    0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5156    1.5584    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    1.6396    1.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4972    0.5998    1.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6255    1.1997    2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964    0.4482    2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.6201    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.8672    3.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.4939    1.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -2.6296    2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.4213   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    2.4609   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    3.2038   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.8174   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.7770   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.0689   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    0.1155    0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    0.0953    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    1.1333   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.5321   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    1.6506    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    0.5314    0.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.3939    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686   -0.6530    3.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6932   -2.0065    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -1.9495    0.8098 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2401   -0.6566    0.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8529   -0.8458    1.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9399   -0.3690    2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.2528    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -3.1103    0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -2.7448    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -4.1051    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169   -1.1698    0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8162   -1.2374   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409   -2.4649    1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    2.6558   -1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -0.4609   -2.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -1.2453   -3.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -1.7322   -4.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.5274   -4.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.8478   -4.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -2.3625   -3.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -1.5867   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    1.2204   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  6
 33 34  1  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  1
 39 40  2  0
 39 41  1  0
 41 42  1  0
 35 43  1  0
 43 44  1  6
 43 45  1  0
 21 46  1  0
  9 47  1  0
 47 48  1  0
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 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
  5 54  1  0
 12  3  1  0
 13  6  1  0
 53  8  1  0
 25 20  1  0
 28 24  1  0
 37 27  1  0
 36 31  1  1
 38 33  1  0
 53 48  1  0
M  END
>  <canonical_smiles>  (168) 
C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)O)NC9=CC=CC=C39)C

>  <name>  (168) 
Cononitarine A

>  <InChI>  (168) 
InChI=1S/C43H52N4O7/c1-6-24-20-46(3)34-17-29-25-9-7-8-10-32(25)44-36(29)30(16-31(24)43(34,21-48)41(52)54-5)35-33(50)12-11-26-27-13-14-47-19-23-15-28(22(2)49)39(47)42(18-23,40(51)53-4)38(27)45-37(26)35/h6-12,22-23,28,30-31,34,39,44-45,48-50H,13-21H2,1-5H3/b24-6+/t22-,23+,28+,30+,31-,34-,39-,42+,43-/m0/s1

>  <rotatable bonds>  (168) 
5

>  <HBD>  (168) 
5

>  <HBA>  (168) 
9

>  <molwt>  (168) 
736.3836000040001

>  <pubchem cid>  (168) 
101226049

>  <species>  (168) 
T. corymbosa

>  <references>  (168) 
12542336

>  <activities>  (168) 


$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
   -3.1431   -2.4332    3.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -1.6574    3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -0.8387    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.4580    1.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6410   -1.8359    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -1.1848   -0.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3250   -2.0399    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -1.5615   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -2.2841    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -1.4454   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -1.8526    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.9086   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6503   -0.3407   -3.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    0.3945   -0.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6157    0.7887   -1.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0731    3.2082   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2953    2.0911    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7972    0.9118   -3.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4134    2.0617   -2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645    1.7383   -1.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3640    1.0010   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563    0.4021   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3686    0.2221    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    1.3236    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    1.8110   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023    1.1124   -0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2928   -0.3966   -0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4132   -0.5821   -1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -0.5124   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2526    2.2310    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    0.0133    1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    2.2715    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    1.7360    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.4777    1.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    2.4579    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    3.7523    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    4.3356    2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    3.5669    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 13  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 17 20  2  0
 16 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 10 27  2  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  2  0
 34 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  6
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 36 44  1  0
 44 45  1  0
 44 46  1  0
 34 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 46  3  1  0
 37  4  1  0
 31  7  2  0
 28  8  1  0
 22 14  1  0
 24 15  1  0
 27 16  1  0
 49 33  1  0
 53 47  1  0
M  RAD  1  28   2
M  END
>  <canonical_smiles>  (169) 
C/C=C1[C@@]2([H])C[C@@](C3=C4C(C(CCN(C5)[C@]6([H])[C@@]7(C(OC)=O)C[C@@]5([H])C[C@@H]6CC)=C7[N]4)=CC=C3O)([H])C8=C(C[C@]([C@]2(CO)C(OC)=O)([H])N(C)C\1)C9=C(N8)C=CC=C9

>  <name>  (169) 
Cononitarine B

>  <InChI>  (169) 
InChI=1S/C43H51N4O6/c1-6-24-16-23-19-42(40(50)52-4)38-28(14-15-47(20-23)39(24)42)27-12-13-33(49)35(37(27)45-38)30-17-31-25(7-2)21-46(3)34(43(31,22-48)41(51)53-5)18-29-26-10-8-9-11-32(26)44-36(29)30/h7-13,23-24,30-31,34,39,44,48-49H,6,14-22H2,1-5H3/b25-7-/t23-,24+,30-,31-,34+,39+,42-,43-/m1/s1

>  <rotatable bonds>  (169) 
5

>  <HBD>  (169) 
3

>  <HBA>  (169) 
8

>  <molwt>  (169) 
719.3808603519999

>  <pubchem cid>  (169) 
101226050

>  <species>  (169) 
T. corymbosa;T. divaricata

>  <references>  (169) 
12542336;23944995

>  <activities>  (169) 
Cytotoxicity

$$$$

     RDKit          3D

 23 28  0  0  0  0  0  0  0  0999 V2000
   -4.4201    0.2698    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.5817    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -1.7788    1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.0067    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.4683   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.0828   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.6867   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -1.3620   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356   -0.2067    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.2225    0.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3712    1.0345   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    0.2039   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -0.9878   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -1.7609    0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3421   -1.2049    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -0.1974    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    1.0206    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    1.2651   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    0.2487   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    1.9307   -0.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    1.5382   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    1.4022    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
  9  4  1  0
 23  4  1  0
 22  6  1  0
 13  8  1  0
 20 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (170) 
CC(=O)C12CC3C[C@@H]4C1[C@@H](CC5=C4NC6=CC=CC=C56)N(C3)O2

>  <name>  (170) 
Cononuridine

>  <InChI>  (170) 
InChI=1S/C19H20N2O2/c1-10(22)19-8-11-6-14-17(19)16(21(9-11)23-19)7-13-12-4-2-3-5-15(12)20-18(13)14/h2-5,11,14,16-17,20H,6-9H2,1H3/t11?,14-,16-,17?,19?/m1/s1

>  <rotatable bonds>  (170) 
1

>  <HBD>  (170) 
1

>  <HBA>  (170) 
3

>  <molwt>  (170) 
308.15247788

>  <pubchem cid>  (170) 
None

>  <species>  (170) 
T. corymbosa

>  <references>  (170) 
27759387

>  <activities>  (170) 
Growth inhibitory

$$$$

     RDKit          3D

 29 34  0  0  0  0  0  0  0  0999 V2000
   -6.3966    2.1388    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484    0.6561   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0702    0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2009   -1.4120    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -2.0721    0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8625    0.7048    0.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3715   -0.4004   -0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -1.5322   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    0.2278   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    1.2923   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.8492   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    0.5178    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    0.1881    1.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.2952    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    0.0910    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    0.2991    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.7284   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.9312   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.7225   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.9333   -1.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    1.3734   -3.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    0.0781    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.4307    1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.4831    1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -1.4514    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.8732   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -0.8450   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 21 13  1  0
 21 16  1  0
 29 24  1  0
M  END
>  <canonical_smiles>  (171) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CCC(=O)N6

>  <name>  (171) 
Cononusine

>  <InChI>  (171) 
InChI=1S/C24H31N3O2/c1-3-14-8-13-9-18-23-15(6-7-27(12-13)24(14)18)16-11-21(29-2)17(10-20(16)26-23)19-4-5-22(28)25-19/h10-11,13-14,18-19,24,26H,3-9,12H2,1-2H3,(H,25,28)/t13-,14+,18+,19?,24+/m1/s1

>  <rotatable bonds>  (171) 
3

>  <HBD>  (171) 
2

>  <HBA>  (171) 
3

>  <molwt>  (171) 
393.241627232

>  <pubchem cid>  (171) 
122397668

>  <species>  (171) 
T. corymbosa

>  <references>  (171) 
25919190

>  <activities>  (171) 
Growth inhibitory

$$$$

     RDKit          3D

 58 69  0  0  0  0  0  0  0  0999 V2000
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    0.0839    2.3391   -3.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    1.5318   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.7736   -2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.8965   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.1899   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -0.3656   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    0.4439   -2.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -0.9592   -0.8525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6029   -2.1740   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -3.0690   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -3.0410    0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -1.5392    0.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2951   -1.4978    1.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5241   -1.4439    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447   -0.2471   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -0.1019   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    1.0054   -1.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    0.5851    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.6293   -0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187    0.2521    0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9951    1.0094    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -2.5425    2.6000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1571   -4.0309    1.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3578   -3.5355    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -3.3714    2.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.1726    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.0859    3.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -0.6897    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -1.9419   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -3.1016    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -2.9831    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427   -1.7155    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -0.5593    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    0.8214    1.8229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -1.5667    3.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -1.6106    4.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -4.1023    2.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625   -4.6032    2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -4.3793   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    3.8158    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    5.0580    1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573    3.4733    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    4.4396    3.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 13 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 28 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 28 41  1  1
 41 42  1  0
  7 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 46 52  1  0
 52 53  1  0
 45 54  1  0
  5 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
  8  3  1  0
 39 26  1  0
 48 43  1  0
 14  3  1  0
 37 40  1  1
 49  6  1  0
  7 11  1  6
 12 22  1  1
 22 17  1  0
 32 19  1  0
 27 23  1  0
 31 23  1  0
M  END
>  <canonical_smiles>  (172) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC

>  <name>  (172) 
Conophylline

>  <InChI>  (172) 
InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1

>  <rotatable bonds>  (172) 
6

>  <HBD>  (172) 
4

>  <HBA>  (172) 
14

>  <molwt>  (172) 
794.3526938000001

>  <pubchem cid>  (172) 
9853848

>  <species>  (172) 
T. corymbosa;T. divaricata;T. cymosa;T. bufalina

>  <references>  (172) 
31724098;34205626;31302343;30869890;12929658;19217246;23944995;34500306;30411487;29758521;30445827

>  <activities>  (172) 
Anticancer;Antidiabetic;Antiinflammatory;Antioxidant;Antiproliferative;Biological;Cytotoxicity;Growth inhibitory;Inhibitory

$$$$

     RDKit          2D

 58 69  0  0  0  0  0  0  0  0999 V2000
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   -5.0800   -6.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1129    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1669    0.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 10 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  1
 47 48  1  0
 48 49  1  1
 40 50  1  6
 50 51  1  0
 38 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  2  0
 35 56  2  0
 32 57  2  0
 57 58  1  0
  5  1  1  0
 25  1  1  0
 31  2  1  0
 14  7  1  0
 18  8  1  0
 30 58  1  6
 42 34  1  0
 42 37  1  0
 48 40  1  0
 41 45  1  1
 49 47  1  0
 57 56  1  0
M  END
>  <canonical_smiles>  (173) 
[H][C@]12N3CC[C@]1(C(C4=N5)=CC(C(OC)=C4OC)=O)C5=C(C(OC)=O)C[C@](CC)2[C@@H](O)[C@H]6[C@H]3C(C=C7C(NC8=C(C[C@@]9([C@]%10([H])[C@@]87CCN%10C[C@H]%11[C@@H]9O%11)CC)C(OC)=O)=C%12)=C%12O6

>  <name>  (173) 
Conophylline quinone

>  <InChI>  (173) 
InChI=1S/C44H48N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45,50H,7-12,16-18H2,1-6H3/t27-,29+,32+,35-,36-,39+,40+,41-,42-,43+,44-/m0/s1

>  <rotatable bonds>  (173) 
6

>  <HBD>  (173) 
2

>  <HBA>  (173) 
14

>  <molwt>  (173) 
792.337043736

>  <pubchem cid>  (173) 
None

>  <species>  (173) 
T. divaricata

>  <references>  (173) 
12929658

>  <activities>  (173) 
Biological

$$$$

     RDKit          3D

 59 69  0  0  0  0  0  0  0  0999 V2000
   -2.8494    1.4504    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    1.7687    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    0.7196    1.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3024    0.8940    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    1.0693   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7633    1.9183   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8365    2.7291   -1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8184   -0.4113   -2.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.7322   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -1.0271   -1.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4727   -0.4250   -2.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5088    1.2108   -2.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0639    1.6002   -3.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.0560   -1.8574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4868    2.4635   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    3.4607   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    0.0802   -2.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -0.1918   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546   -0.1517   -2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2938   -0.3694   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -0.4292   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   -0.4348    0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7982   -0.3075    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -0.0818    2.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -0.1183    3.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    0.1059    5.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5883   -0.4151    5.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -1.7131    6.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0967   -0.8650    3.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441   -2.2205    3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -0.5575    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.6509    0.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    0.7873   -0.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3302   -0.8092    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -1.5899    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -0.4175   -3.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2837   -0.6708    1.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6506   -1.4334    1.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435   -1.6460    2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -0.4371    3.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4272   -0.1736    2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.8478    2.9586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0625    0.1468    3.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032   -2.5716    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -2.0160   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 25 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 43  1  0
 31 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 18 48  1  6
 16 49  2  0
 13 50  1  0
 11 51  1  0
 51 52  1  6
 52 53  1  0
 53 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  1
 52 58  1  0
 58 59  1  0
 51  3  1  0
 56  3  1  0
 50 10  1  0
 11 59  1  6
 49 12  1  0
 48 15  1  0
 45 17  1  0
 44 21  1  0
 43 30  1  0
 31 47  1  1
 42 32  1  0
M  END
>  <canonical_smiles>  (174) 
CC[C@@]12CC(C(OC)=O)=C3[C@@]4(C5=C(C=C6C([C@H]7[C@H]([C@H](O)[C@]8(CC)CC(C(OC)=O)=C9[C@@]%10(C%11=CC(O)=C(OC)C(OC)=C%11N9)[C@]8([H])N7CC%10)O6)=C5)N3)[C@]1([H])N(C[C@H](O)[C@H]2O)CC4

>  <name>  (174) 
Conophyllinine

>  <InChI>  (174) 
InChI=1S/C44H52N4O11/c1-7-41-16-20(37(53)57-5)33-43(9-11-47(39(41)43)18-26(50)35(41)51)22-13-19-27(15-24(22)45-33)59-32-29(19)48-12-10-44-23-14-25(49)30(55-3)31(56-4)28(23)46-34(44)21(38(54)58-6)17-42(8-2,36(32)52)40(44)48/h13-15,26,29,32,35-36,39-40,45-46,49-52H,7-12,16-18H2,1-6H3/t26-,29-,32+,35+,36-,39+,40+,41-,42-,43+,44+/m0/s1

>  <rotatable bonds>  (174) 
6

>  <HBD>  (174) 
6

>  <HBA>  (174) 
15

>  <molwt>  (174) 
812.3632584839997

>  <pubchem cid>  (174) 
10887328

>  <species>  (174) 
T. corymbosa;T. divaricata

>  <references>  (174) 
30869890;12929658

>  <activities>  (174) 
Antiproliferative;Biological;Growth inhibitory

$$$$

     RDKit          2D

 70 70  0  0  0  0  0  0  0  0999 V2000
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000   31.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   32.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 12 40  2  0
 10 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
  7 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 68  2  1  0
M  END
>  <canonical_smiles>  (175) 
O[C@H]1[C@@H](O)[C@@H](O)[C@H](OC[C@H](NC([C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@H](O)C/C=C/CCCCCCCCCCCCCCCCCCC)OC1CO

>  <name>  (175) 
Contortamide

>  <InChI>  (175) 
InChI=1S/C59H115NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-52(63)58(68)60-50(49-69-59-57(67)56(66)55(65)53(48-61)70-59)54(64)51(62)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h42,44,50-57,59,61-67H,3-41,43,45-49H2,1-2H3,(H,60,68)/b44-42+/t50-,51+,52-,53?,54-,55+,56+,57+,59+/m0/s1

>  <rotatable bonds>  (175) 
52

>  <HBD>  (175) 
8

>  <HBA>  (175) 
10

>  <molwt>  (175) 
997.8520988800001

>  <pubchem cid>  (175) 
None

>  <species>  (175) 
T. contorta

>  <references>  (175) 
31274013

>  <activities>  (175) 
Anticolon cancer

$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (176) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

>  <name>  (176) 
Coronaridine

>  <InChI>  (176) 
InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1

>  <rotatable bonds>  (176) 
2

>  <HBD>  (176) 
1

>  <HBA>  (176) 
3

>  <molwt>  (176) 
338.19942807199993

>  <pubchem cid>  (176) 
6426909

>  <species>  (176) 
T. catharinensis;T. officinalis;T. heyneana;T. dichotoma;T. divaricata;T. chippii;T. albiflora;T. australis;T. bufalina;T. ternifolia;T. laeta;T. pauciflora;T. alba;T. calcarea;T. psorocarpa;T. corymbosa;T. arborea;T. penduliflora;T. holstii

>  <references>  (176) 
http://dx.doi.org/10.1590/S0103-50532001000300008;31302343;32392600;29689587;32356659;34029654;27448833;27448833;15911323;25687604;4714135;561182;12713407;http://dx.doi.org/10.1016/S0896-8446(03)00112-8;23569415;10763593;11509989;17265301;17342619;6484030;6635015;17401820;29754315;17405098;29758521;32392600;30773907;24660464;26231157;18797794;4031898;24748755;17191876;1423760;37423501

>  <activities>  (176) 
Acetylbutyrylcholinesterase inhibitory;Acetylcholinesterase inhibitory;Ambulatory;Analgesic;Antiaddictive;Antibacterial;Anticholinesterase;Antidepressant;Antifertility;Antiinflammatory;Antimicrobial;Antimycobacterial;Antinociceptive;Antioxidant;Antituberculosis;Antitumor;Apoptotic;Cidal;Convulsive;Cytotoxicity;Estrogenic;Genotoxicity;Inhibitory;Lysosomal acidification;Reproducible;Spasmolytic;Uterotrophic

$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -5.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -7.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -7.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -6.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -8.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -7.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -9.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  7 10  2  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 11 16  1  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 24  2  0
 24 25  1  0
 16  5  1  0
 13  6  1  0
 18  9  1  0
 25 17  1  0
 24 23  1  0
M  CHG  1   7   1
M  END
>  <canonical_smiles>  (177) 
O=C(OC)[C@@]1([C@H]2[N+](CC3)=C[C@@H](C[C@H]2CC)C1)C4=C3C(C=CC=C5)=C5N4

>  <name>  (177) 
Coronaridine 3,4-iminium

>  <InChI>  (177) 
InChI=1S/C21H25N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,12-14,19,22H,3,8-11H2,1-2H3/q+1/t13-,14+,19-,21+/m0/s1

>  <rotatable bonds>  (177) 
2

>  <HBD>  (177) 
1

>  <HBA>  (177) 
2

>  <molwt>  (177) 
337.19105446009

>  <pubchem cid>  (177) 
None

>  <species>  (177) 
T. peduncularis

>  <references>  (177) 
37764440

>  <activities>  (177) 
Antiproliferative;Cytotoxicity

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  6
  7 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (178) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=CC=CC=C54)O)C(=O)OC

>  <name>  (178) 
Coronaridine hydroxyindolenine

>  <InChI>  (178) 
InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14-,17-,20-,21+/m0/s1

>  <rotatable bonds>  (178) 
2

>  <HBD>  (178) 
1

>  <HBA>  (178) 
5

>  <molwt>  (178) 
354.1943426919999

>  <pubchem cid>  (178) 
14061706

>  <species>  (178) 
T. bufalina;T. catharinensis;T. corymbosa;T. crassa;T. divaricata;T. heyneana;T. officinalis

>  <references>  (178) 
31302343;25687604;30599414;11509989;29754315;23983637;29758521;26231157;24748755;36675001

>  <activities>  (178) 
Antibacterial;Anticholinesterasic;Antioxidant;Antitumor;Cidal;Cytotoxicity;Inhibitory;Scavenging;Uterotrophic

$$$$

     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.0475   -2.8611    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.3230    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -3.0571   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -2.0769   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -1.1062   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.0834   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.6855   -0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3708    1.5450   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    2.7226    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    2.1185   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346    0.8799    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    0.6167    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    0.0555    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -0.5254    0.8147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5968   -1.2986    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -1.3683    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.5428    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -0.7602   -0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2752   -0.2851    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.3275   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    0.9390   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132    1.0659    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.7256    0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    2.0483   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.5580   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 14  7  1  0
 16  4  1  0
 18  2  1  0
 25 21  1  0
M  END
>  <canonical_smiles>  (179) 
C=C3CC2CC[C@@]1([H])[C@](C)(C)CCC[C@@](C)1C2C[C@H]3/C=C/C4=COC=C4

>  <name>  (179) 
Coronarine

>  <InChI>  (179) 
InChI=1S/C24H34O/c1-17-14-20-8-9-22-23(2,3)11-5-12-24(22,4)21(20)15-19(17)7-6-18-10-13-25-16-18/h6-7,10,13,16,19-22H,1,5,8-9,11-12,14-15H2,2-4H3/b7-6+/t19-,20?,21?,22+,24-/m1/s1

>  <rotatable bonds>  (179) 
2

>  <HBD>  (179) 
0

>  <HBA>  (179) 
1

>  <molwt>  (179) 
338.26096570799996

>  <pubchem cid>  (179) 
3108

>  <species>  (179) 
T. corymbosa

>  <references>  (179) 
24773071

>  <activities>  (179) 
Growth inhibitory

$$$$

     RDKit          3D

 53 65  0  0  0  0  0  0  0  0999 V2000
   -1.3173    2.5978    5.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.9677    4.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    1.9477    3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    2.4989    4.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    2.4661    3.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0302    1.2734    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.3411    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    0.6931    1.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.1030    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.3079    0.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0219   -1.0501    0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3149    0.6526    0.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8514    0.6281    0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6462    1.4102   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810    0.9873    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098   -0.3581    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -0.8426    0.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0628   -1.2488   -1.1733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5956   -1.1835   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -2.5789   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -2.4112   -3.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -3.3546   -3.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.0818   -3.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   -0.2677   -2.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2665   -1.0064   -2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6242   -1.2139   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -1.2300    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -0.5864    1.5729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -1.2473    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.6172    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -0.6780    0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6887   -0.7807    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2383    0.7546   -0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9942    1.1320    0.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1487    1.6984   -0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    1.3283   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    0.5156   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    1.7787   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    1.5770   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.3195   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -0.3045   -1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -1.7048   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -2.7422   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -4.0675   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -4.3391   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -3.3131   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -1.9834   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608    2.5482   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    3.7605   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575    2.2471   -2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    3.2072   -2.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 35 40  1  6
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 41 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  8  3  1  0
 42 33  1  0
 49 44  1  0
 15  7  1  0
 49 33  1  0
 14  9  1  1
 39 35  1  0
 36 11  1  0
 21 13  1  0
 19 15  1  0
 28 18  1  0
 26 20  1  0
 34 30  1  1
M  END
>  <canonical_smiles>  (180) 
COC1=CC=CC2=C1N3C[C@]4(C[C@H]5[C@H]3[C@]26CCN7[C@H]6[C@@]8(C5)CC(=O)O[C@H]8CC7)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC

>  <name>  (180) 
Deoxyvobtusine lactone

>  <InChI>  (180) 
InChI=1S/C43H48N4O6/c1-50-29-9-5-7-27-32(29)47-23-39(18-24-19-41-21-31(48)53-30(41)10-14-45-15-12-43(27,34(24)47)37(41)45)22-46-16-11-42-26-6-3-4-8-28(26)44-33(42)25(35(49)51-2)20-40(36(42)46)13-17-52-38(39)40/h3-9,24,30,34,36-38,44H,10-23H2,1-2H3/t24-,30+,34+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1

>  <rotatable bonds>  (180) 
2

>  <HBD>  (180) 
1

>  <HBA>  (180) 
10

>  <molwt>  (180) 
716.3573852559999

>  <pubchem cid>  (180) 
None

>  <species>  (180) 
T. pachysiphon

>  <references>  (180) 
33112136

>  <activities>  (180) 
Cytotoxicity

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -3.8668    1.1662    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    0.2477    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    0.7078   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -0.1731   -1.6168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6651    0.9272   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    2.1869   -1.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9126    1.3289   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    1.3385   -0.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    0.4326    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.0832    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.8351    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.4128    2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -1.0494    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.1377    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    0.4364    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -0.6118   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.8702    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -2.0571    0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -3.2711    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -2.8602   -0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -0.9828   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -1.9888   -2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    1.2005    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    2.5750    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    2.5023   -0.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    2.1172   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 16 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  3  1  0
 16  4  1  0
 25  6  1  0
 15  7  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (181) 
C/C=C1[C@@]2([H])C[C@@H]3C4=NC5=CC=CC=C5C4(C2(C(OC)=O)CO)CCN3C/1

>  <name>  (181) 
Desacetylakuamrniline

>  <InChI>  (181) 
InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3+/t15-,17-,20?,21?/m1/s1

>  <rotatable bonds>  (181) 
2

>  <HBD>  (181) 
1

>  <HBA>  (181) 
5

>  <molwt>  (181) 
352.178692628

>  <pubchem cid>  (181) 
None

>  <species>  (181) 
T. chippii

>  <references>  (181) 
4031898

>  <activities>  (181) 
Antimicrobial

$$$$

     RDKit          3D

 27 32  0  0  0  0  0  0  0  0999 V2000
    3.9505   -0.7314    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.1953    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.1756   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    0.6934   -1.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3709   -0.3167   -2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.7971   -1.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2911   -1.3653   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.6234    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.1652   -1.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.5366   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -0.3666   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    0.2761    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    0.7614    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    0.5989    1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -0.0345    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.3444    0.2084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5920    0.8791   -0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2208    1.8494   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    2.2644   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    3.1919   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    2.3452   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    1.5298    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    1.8291    2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.0595    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -2.3056    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -2.0979   -0.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -1.4942   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 17 22  1  1
 22 23  1  0
 16 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  3  1  0
 17  4  1  0
 26  6  1  0
 16  7  1  0
 25  8  1  0
 15 10  1  0
M  END
>  <canonical_smiles>  (182) 
C/C=C1[C@@]2([H])C[C@@H]3C4(N5)NC6=CC=CC=C6[C@@]4([C@@]2(C(OC)=O)CO)CC5N3C/1

>  <name>  (182) 
Desacetyltacraline

>  <InChI>  (182) 
InChI=1S/C21H25N3O3/c1-3-12-10-24-16-8-14(12)19(11-25,18(26)27-2)20-9-17(24)23-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,14,16-17,22-23,25H,8-11H2,1-2H3/b12-3+/t14-,16-,17?,19+,20-,21?/m1/s1

>  <rotatable bonds>  (182) 
2

>  <HBD>  (182) 
3

>  <HBA>  (182) 
6

>  <molwt>  (182) 
367.18959166

>  <pubchem cid>  (182) 
None

>  <species>  (182) 
T. chippii

>  <references>  (182) 
4031898

>  <activities>  (182) 
Antimicrobial

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.1378   -1.6354    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -0.4815    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -0.7926   -0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8531    0.5828   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    0.7776   -0.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4165    1.1612   -1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -0.1141   -0.9310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1812   -1.2292   -1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -1.2469   -2.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -2.2731   -3.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -2.1287   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -0.5313    0.3905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2229    0.8735    1.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.8560    2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    1.5886    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    0.7088    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    0.0060   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.6457   -0.8483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -0.3331   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    0.5064    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.9453    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    0.5465    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -0.2955    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -0.7069    0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -0.2638    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.7341   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    1.9561    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    3.0158   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 13 27  1  0
 27 28  1  0
 12  3  1  0
 27  5  1  0
 17  7  1  0
 20 16  1  0
 26 19  1  0
M  END
>  <canonical_smiles>  (183) 
CC[C@H]1C[C@H]2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=C4C=CC(OC)=C5)C2O

>  <name>  (183) 
Desethyl-voacangine

>  <InChI>  (183) 
InChI=1S/C22H28N2O4/c1-4-12-9-13-11-22(21(26)28-3)18-16(7-8-24(19(12)22)20(13)25)15-6-5-14(27-2)10-17(15)23-18/h5-6,10,12-13,19-20,23,25H,4,7-9,11H2,1-3H3/t12-,13-,19-,20?,22+/m0/s1

>  <rotatable bonds>  (183) 
3

>  <HBD>  (183) 
2

>  <HBA>  (183) 
5

>  <molwt>  (183) 
384.20490737599994

>  <pubchem cid>  (183) 
None

>  <species>  (183) 
T. australis;T. chippii

>  <references>  (183) 
15911323;4031898

>  <activities>  (183) 
Anticholinesterase;Antimicrobial

$$$$

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.8852   -0.0729    3.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.0905    4.6532 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6383    0.4482    3.7106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5040   -0.7716    2.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2882   -0.1809    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -0.8344    2.4794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7226   -2.2843    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.9958    1.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -2.8690    2.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -0.5647    1.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    0.6767    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    1.5963    1.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.9086    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142   -0.0970    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503    0.1265   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    1.3817   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513    1.6230   -1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0177    0.5918   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6708   -0.6615   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171   -0.9040   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1949    0.7660   -2.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4534    2.9051   -2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.1497    1.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.8028    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -1.8431    0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -0.2933   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.8277   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.3391   -2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.8076   -2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    1.2503   -3.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    0.5089   -4.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -0.6262   -4.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -1.0625   -3.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    0.9597   -5.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749    2.3983   -2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    1.6276    2.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.3355    4.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 17 22  1  0
  4 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 31 34  1  0
 30 35  1  0
  3 36  1  6
  2 37  1  6
  6  1  1  0
 20 15  1  0
 33 28  1  0
M  END
>  <canonical_smiles>  (184) 
C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O

>  <name>  (184) 
Dicaffeic acid

>  <InChI>  (184) 
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1

>  <rotatable bonds>  (184) 
7

>  <HBD>  (184) 
7

>  <HBA>  (184) 
11

>  <molwt>  (184) 
516.1267762079998

>  <pubchem cid>  (184) 
None

>  <species>  (184) 
T. heyneana

>  <references>  (184) 
25969771

>  <activities>  (184) 
Antihypercholesterolemic;Antimicrobial;Antioxidant;Antithrombogenic;Antiviral

$$$$

     RDKit          3D

 22 27  0  0  0  0  0  0  0  0999 V2000
   -1.1858    3.5589    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    2.3693    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    1.0038    0.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5477    0.1648    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -1.1153    0.1138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2040   -2.1379    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.7220    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.6442    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.6558    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.5412   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    0.6154   -0.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8660   -0.2521   -1.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -0.9347   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.2223   -2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -1.6392   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.0124   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    0.6398   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.0605   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    0.8664   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    0.2453    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -0.1689    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.8144    1.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  9  3  1  0
 11  3  1  0
 13  5  1  0
 22  8  1  0
 15 10  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (185) 
CC[C@]12C[C@H]3CCC4(O1)C5([C@H]2N(C3)CC5)C6=CC=CC=C6N4

>  <name>  (185) 
Dichomine

>  <InChI>  (185) 
InChI=1S/C19H24N2O/c1-2-17-11-13-7-8-19(22-17)18(9-10-21(12-13)16(17)18)14-5-3-4-6-15(14)20-19/h3-6,13,16,20H,2,7-12H2,1H3/t13-,16+,17-,18?,19?/m1/s1

>  <rotatable bonds>  (185) 
1

>  <HBD>  (185) 
1

>  <HBA>  (185) 
3

>  <molwt>  (185) 
296.188863388

>  <pubchem cid>  (185) 
5491776

>  <species>  (185) 
T. dichotoma;T. eglandulosa

>  <references>  (185) 
6484030;17405059;17405059

>  <activities>  (185) 
Convulsive;Spasmolytic

$$$$

     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.6396    0.1092   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    0.8545   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.2332   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -1.2174    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -1.9499    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.2592    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.1855    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.0638    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.6433    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.7671   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    0.6239   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    1.4412    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    0.9800    1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    2.7440   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -1.3983   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
M  END
>  <canonical_smiles>  (186) 
CCCCCCCCCC(CC(=O)O)O

>  <name>  (186) 
Dodecanoic acid, 3-hydroxy

>  <InChI>  (186) 
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)

>  <rotatable bonds>  (186) 
10

>  <HBD>  (186) 
2

>  <HBA>  (186) 
2

>  <molwt>  (186) 
216.172544628

>  <pubchem cid>  (186) 
94216

>  <species>  (186) 
T. catharinensis

>  <references>  (186) 
24660464

>  <activities>  (186) 
Antioxidant

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.8045    0.3204    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    1.1816    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    0.6245   -0.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3842    0.5969   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.3508   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -1.3923   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.7403    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.7874   -0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -3.0171   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -3.1718    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -0.7518    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -1.9315    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.5469    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -2.2634    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -1.5661    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.1899    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.5267    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.1488    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    0.3064    0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    1.6266    0.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6166    1.9742    1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    2.5461    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    2.4882   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    3.5151   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    1.5636   -1.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    1.5878   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 18 13  1  0
 19 11  1  0
 26  3  1  0
 12 10  1  0
  8  6  1  0
M  END
>  <canonical_smiles>  (187) 
CC[C@@]3(C=CC5)C(N5CC4)C2=C4C1=CC=CC=C1N2[C@](O)(OC(C)=O)C3

>  <name>  (187) 
Epidehydrovincamine

>  <InChI>  (187) 
InChI=1S/C21H24N2O3/c1-3-20-10-6-11-22-12-9-16-15-7-4-5-8-17(15)23(18(16)19(20)22)21(25,13-20)26-14(2)24/h4-8,10,19,25H,3,9,11-13H2,1-2H3/t19?,20-,21+/m0/s1

>  <rotatable bonds>  (187) 
2

>  <HBD>  (187) 
1

>  <HBA>  (187) 
5

>  <molwt>  (187) 
352.1786926279999

>  <pubchem cid>  (187) 
182094

>  <species>  (187) 
T. bufalina

>  <references>  (187) 
31302343

>  <activities>  (187) 
Inhibitory

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
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    1.1570   -1.6871    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25  5  1  0
 14  6  1  0
 13  8  1  0
 18 16  1  0
 17 24  1  1
M  END
>  <canonical_smiles>  (188) 
O=C(OC)C1=C2NC3=CC=CC=C3[C@@](CC4)2[C@H]5N4C[C@H](CC)CC5C1

>  <name>  (188) 
Epipseudovincadifformine

>  <InChI>  (188) 
InChI=1S/C21H26N2O2/c1-3-13-10-14-11-15(20(24)25-2)18-21(8-9-23(12-13)19(14)21)16-6-4-5-7-17(16)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14?,19+,21+/m1/s1

>  <rotatable bonds>  (188) 
2

>  <HBD>  (188) 
1

>  <HBA>  (188) 
4

>  <molwt>  (188) 
338.199428072

>  <pubchem cid>  (188) 
None

>  <species>  (188) 
T. bufalina

>  <references>  (188) 
31302343

>  <activities>  (188) 
Inhibitory

$$$$

     RDKit          3D

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   -7.7025   -0.6353   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 10 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  1
 30 31  1  0
 30 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  1  1
 34 36  1  0
 24 37  1  1
 37 38  2  0
 37 39  1  0
 39 40  1  0
 23 41  1  0
 41 42  1  0
 42 43  2  0
 19 44  1  0
 44 45  1  0
  9 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
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  5 53  1  0
 12  3  1  0
 13  6  1  0
 52  8  1  0
 43 18  1  0
 42 21  1  0
 33 22  1  0
 29 24  1  0
 31 26  1  0
 52 47  1  0
M  END
>  <canonical_smiles>  (189) 
C/C=C\1/CN([C@@H]2CC3=C([C@H](C[C@@H]1C2C(=O)OC)C4=C(C=C5C6=C([C@@]7(C[C@@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@@H](C)O)C(=O)OC)NC5=C4)OC)NC9=CC=CC=C39)C

>  <name>  (189) 
Epivoacorine

>  <InChI>  (189) 
InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7-/t22-,23+,27-,28+,31-,35-,37?,40+,43-/m1/s1

>  <rotatable bonds>  (189) 
5

>  <HBD>  (189) 
3

>  <HBA>  (189) 
8

>  <molwt>  (189) 
720.3886853839999

>  <pubchem cid>  (189) 
11953927

>  <species>  (189) 
T. arborea

>  <references>  (189) 
27448833;621649

>  <activities>  (189) 
Antiaddictive;Cytotoxicity

$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
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 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  1
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 37 45  1  0
 45 46  1  0
 45 47  1  0
 35 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 47  3  1  0
 38  4  1  0
 33  7  2  0
 32 12  1  0
 26 18  1  0
 28 19  1  0
 31 20  1  0
 50 34  1  0
 54 48  1  0
M  RAD  1  32   2
M  END
>  <canonical_smiles>  (190) 
C/C=C1[C@]2([H])C[C@@](C3=C(OC)C=C4C(C(CCN(C5)[C@]6([H])[C@@]7(C(OC)=O)C[C@]5([H])C[C@@H]6CC)=C7[N]4)=C3)([H])C8=C(C[C@]([C@@]2(CO)C(OC)=O)([H])N(C)C\1)C9=C(N8)C=CC=C9

>  <name>  (190) 
Ervachinine A

>  <InChI>  (190) 
InChI=1S/C44H53N4O6/c1-7-25-15-24-20-43(41(50)53-5)39-28(13-14-48(21-24)40(25)43)29-16-30(36(52-4)19-35(29)46-39)31-17-33-26(8-2)22-47(3)37(44(33,23-49)42(51)54-6)18-32-27-11-9-10-12-34(27)45-38(31)32/h8-12,16,19,24-25,31,33,37,40,45,49H,7,13-15,17-18,20-23H2,1-6H3/b26-8-/t24-,25-,31+,33-,37-,40-,43+,44-/m0/s1

>  <rotatable bonds>  (190) 
6

>  <HBD>  (190) 
2

>  <HBA>  (190) 
8

>  <molwt>  (190) 
733.396510416

>  <pubchem cid>  (190) 
101565940

>  <species>  (190) 
T. divaricata

>  <references>  (190) 
23944995

>  <activities>  (190) 
Cytotoxicity

$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
   -3.2608    3.9902   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    3.4652   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232    2.7358   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    2.3757    0.5068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8407    1.6747   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    0.8560    0.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6538    1.1938    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    2.4881    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    3.5793    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    4.8967    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    2.7616    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    1.7341   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.4741    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -0.3841   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -1.8549   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0225   -2.6450    0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -3.2150   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -1.2688    0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1306   -0.2128   -0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1000    0.8986   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.7932   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    1.9163   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    2.0681   -0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -0.8051   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.7533   -0.9498 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335   -1.9800   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827   -1.1933    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6117   -2.2647    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9996   -1.4338    2.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    0.2701   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    1.6364   -0.3342 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.2617    0.2087    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -0.5462    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -1.2584   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682   -1.1102   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    0.4614   -0.4593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7764    1.0923    0.9666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9055    1.9339    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118    2.6584    2.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    0.2790    2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274   -0.7706    2.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832   -1.8089    2.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.1585    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    0.7641   -0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765    0.0893   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    2.2200   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -2.4505   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -2.4645   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.2669   -0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -3.5780   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -4.6803   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -4.6635   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -3.5418   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 17  1  6
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 21 24  2  0
 20 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 14 31  2  0
 31 32  1  0
 13 33  1  0
  6 34  1  0
 34 35  2  0
 35 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  1
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 37 45  1  0
 45 46  1  0
 45 47  1  0
 35 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 47  3  1  0
 38  4  1  0
 33  7  2  0
 32 12  1  0
 26 18  1  0
 28 19  1  0
 31 20  1  0
 50 34  1  0
 54 48  1  0
M  RAD  1  32   2
M  END
>  <canonical_smiles>  (191) 
C/C=C1[C@]2([H])C[C@@](C3=C(OC)C=C4C(C(CCN(C5)[C@]6([H])[C@@]7(C(OC)=O)C[C@]5([H])C[C@@H]6CC)=C7[N]4)=C3)([H])C8=C(C[C@@]([C@@]2(CO)C(OC)=O)([H])N(C)C\1)C9=C(N8)C=CC=C9

>  <name>  (191) 
Ervachinine B

>  <InChI>  (191) 
InChI=1S/C44H53N4O6/c1-7-25-15-24-20-43(41(50)53-5)39-28(13-14-48(21-24)40(25)43)29-16-30(36(52-4)19-35(29)46-39)31-17-33-26(8-2)22-47(3)37(44(33,23-49)42(51)54-6)18-32-27-11-9-10-12-34(27)45-38(31)32/h8-12,16,19,24-25,31,33,37,40,45,49H,7,13-15,17-18,20-23H2,1-6H3/b26-8-/t24-,25-,31+,33-,37+,40-,43+,44-/m0/s1

>  <rotatable bonds>  (191) 
6

>  <HBD>  (191) 
2

>  <HBA>  (191) 
8

>  <molwt>  (191) 
733.396510416

>  <pubchem cid>  (191) 
101565941

>  <species>  (191) 
T. divaricata

>  <references>  (191) 
23944995

>  <activities>  (191) 
Cytotoxicity

$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
   -2.2172   -3.6478   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -3.4803    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -2.3628    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -0.9680    0.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9912   -1.0128   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.3577   -1.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7497   -0.1305   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.1701   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -1.7199   -3.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -2.8217   -4.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.7328   -2.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -1.2062   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.1492   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.1745    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.3140    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    0.9941    2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    1.4140    1.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145    0.7302    3.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    1.0173    0.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9110   -0.5781    0.3381 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8966   -1.1921   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475   -2.5268   -0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -3.0650   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023   -0.5154   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -1.3718    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.0332    1.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2749   -0.2185    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    0.8958    0.6270 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1324    2.1983    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965    2.1910    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.6561   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -1.4774   -1.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    0.3963   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    1.2378   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.3092    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.5025    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    0.2311    1.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7515   -0.3209    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8598    0.7185   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    1.4318   -1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2009   -1.0377    3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -2.2601    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    2.5984    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    3.2897    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    2.4402   -0.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    4.5876    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    5.2118    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    4.5133    2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    3.1954    2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 17  1  1
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 21 24  2  0
 20 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 14 31  2  0
 31 32  1  0
 13 33  2  0
  6 34  1  0
 34 35  2  0
 35 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 37 45  1  0
 45 46  1  0
 45 47  1  0
 35 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 47  3  1  0
 38  4  1  0
 33  7  1  0
 32 12  1  0
 26 18  1  0
 28 19  1  0
 31 20  1  0
 50 34  1  0
 54 48  1  0
M  END
>  <canonical_smiles>  (192) 
C/C=C1[C@@]2([H])C[C@@](C3=C(OC)C=C4C(C(CCN(C5)[C@]6([H])[C@@]7(C(OC)=O)C[C@]5([H])C[C@@H]6CC)=C7N4)=C3)([H])C8=C(C[C@]([C@]2(CO)C(OC)=O)([H])N(C)C\1)C9=C(N8)C=CC=C9

>  <name>  (192) 
Ervachinine C

>  <InChI>  (192) 
InChI=1S/C44H54N4O6/c1-7-25-15-24-20-43(41(50)53-5)39-28(13-14-48(21-24)40(25)43)29-16-30(36(52-4)19-35(29)46-39)31-17-33-26(8-2)22-47(3)37(44(33,23-49)42(51)54-6)18-32-27-11-9-10-12-34(27)45-38(31)32/h8-12,16,19,24-25,31,33,37,40,45-46,49H,7,13-15,17-18,20-23H2,1-6H3/b26-8-/t24-,25-,31+,33+,37-,40-,43+,44+/m0/s1

>  <rotatable bonds>  (192) 
6

>  <HBD>  (192) 
3

>  <HBA>  (192) 
8

>  <molwt>  (192) 
734.404335448

>  <pubchem cid>  (192) 
101565942

>  <species>  (192) 
T. corymbosa;T. divaricata

>  <references>  (192) 
23944995;24773071;29319316

>  <activities>  (192) 
Antiproliferative;Cytotoxicity;Growth inhibitory

$$$$

     RDKit          3D

 50 58  0  0  0  0  0  0  0  0999 V2000
    5.5539    1.2547    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    0.1912    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.2264    0.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5548   -0.4335    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -1.5535   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -1.2051   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.8979   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -1.2276   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.0880   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    0.8342   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.1561   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    0.5699   -0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    0.9390   -1.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0808   -0.2938   -1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.2607   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    1.1487   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.6087    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -0.4623    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -0.3724    0.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0470    1.1417    0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    1.9654   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    1.6075   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    2.2700   -2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    1.5628   -4.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4959    1.2685   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.7196   -1.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7334   -2.0526   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.3315   -0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -3.5671   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -2.9257   -2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    1.3799    1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    1.3734    3.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    2.3040    4.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    3.2903    3.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    3.3666    2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    2.4105    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    2.2071    0.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -2.9485    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -3.3505   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -2.3303   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -1.3991   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -0.6120   -1.0334 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3136    0.8092   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -0.5958   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -1.1907   -0.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5111    0.2684    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983    0.9229   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952   -1.5737    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.5693    2.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.3603    4.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13  9  1  1
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 20 25  1  0
 19 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 27 30  2  0
 17 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
  5 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
  2 49  1  0
 49 50  1  0
 48  3  1  0
 43  3  1  0
 12  4  1  0
 11  6  1  0
 26 15  1  0
 22 15  1  0
 37 16  1  0
 36 31  1  0
 48 40  1  0
M  END
>  <canonical_smiles>  (193) 
O=C([C@]12C3=C(C4=CC=C(C=C4N3)[C@](CC5/6[H])([H])C7=C(C[C@@H](N(CC6=C\C)C)[C@@H]5C(OC)=O)C8=CC=CC=C8N7)CCN9C[C@@](C2)([H])C[C@](C(C)([H])[H])([H])C91)OC

>  <name>  (193) 
Ervahanine A

>  <InChI>  (193) 
InChI=1S/C42H50N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h7-13,17,23-24,30-31,35-36,39,43-44H,6,14-16,18-22H2,1-5H3/b25-7-/t23-,24+,30?,31+,35+,36+,39?,42+/m0/s1

>  <rotatable bonds>  (193) 
4

>  <HBD>  (193) 
2

>  <HBA>  (193) 
6

>  <molwt>  (193) 
674.38320608

>  <pubchem cid>  (193) 
101254412

>  <species>  (193) 
T. bufalina;T. corymbosa;T. divaricata

>  <references>  (193) 
31302343;30169038;12809725;35074605

>  <activities>  (193) 
Antimicrobial;Antiproliferative;Butyrylcholinesterase;Inhibitory;α-glucosidase inhibitory

$$$$

     RDKit          3D

 50 58  0  0  0  0  0  0  0  0999 V2000
   -7.5838    0.2935    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263    0.8484    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    0.5590    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    1.0978    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    1.3904   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    0.2317   -1.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8529   -0.9423   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.3315    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -2.5989    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -3.4145    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -4.6751    1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -5.0361    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -4.2171   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -2.9706   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -1.9445   -1.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.6574    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.2712    2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -0.0279    3.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -0.3663    1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.5361    4.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    1.6623    1.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2602    2.4387    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    3.0982    3.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    3.8849    4.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    2.4909    2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6293   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.0094   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.2698   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -0.1549   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.1605   -2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.8245   -3.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641   -1.0488   -2.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -1.9027   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    0.3715   -2.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0347    0.3984   -0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5849    1.7292   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    2.2263    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    3.4878    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    2.4516   -1.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -0.5437   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349   -1.9077   -0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2255   -1.4174   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1076    0.1568   -2.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6158    0.2569   -3.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1103    0.0833   -3.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.4746   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    1.2669   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    1.1885   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.8117    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.5274    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 22 25  2  0
  6 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 32  1  6
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 36 39  2  0
 35 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  6
 44 45  1  0
 29 46  2  0
 46 47  1  0
 28 48  2  0
 48 49  1  0
 49 50  2  0
 19  3  1  0
 21  4  1  0
 15  7  1  0
 14  9  1  0
 50 26  1  0
 41 33  1  0
 43 34  1  0
 46 35  1  0
 48 47  1  0
M  END
>  <canonical_smiles>  (194) 
C/C=C1C2C[C@H](C3=C(C4=CC=CC=C4N3)CC(N(C/1)C)[C@@H]2C(OC)=O)C5=CC(C(CCN(C6)[C@@]7([H])[C@]8(C(OC)=O)C[C@]6([H])C[C@H]7CC)=C8N9)=C9C=C5

>  <name>  (194) 
Ervahanine B

>  <InChI>  (194) 
InChI=1S/C42H50N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-28(14-15-46(21-23)39(24)42)31-17-26(12-13-34(31)44-38)30-18-29-25(7-2)22-45(3)35(36(29)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(30)32/h7-13,17,23-24,29-30,35-36,39,43-44H,6,14-16,18-22H2,1-5H3/b25-7+/t23-,24+,29?,30-,35?,36+,39+,42-/m0/s1

>  <rotatable bonds>  (194) 
4

>  <HBD>  (194) 
2

>  <HBA>  (194) 
6

>  <molwt>  (194) 
674.3832060799999

>  <pubchem cid>  (194) 
102275935

>  <species>  (194) 
T. bufalina

>  <references>  (194) 
35074605

>  <activities>  (194) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 50 58  0  0  0  0  0  0  0  0999 V2000
    5.8737   -3.5901    2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -3.0454    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -1.8011    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -0.8271    1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    0.3941    1.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    0.5843    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    1.8966   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    1.5900   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.9893    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    0.3394    1.5280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8812   -0.1365    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -1.1810    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -0.5299   -0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7460   -1.5314   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -2.1547   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -3.0802   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.7598   -2.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.0175    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -2.2004    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -3.3584    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -3.2238    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -1.9988    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -0.8700    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.1793    0.8444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.1590    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -1.5162    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592   -2.4228   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -2.1148    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.9094    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372   -0.6670   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    0.1427    1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1711    1.4409    0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4611    0.8064    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5055    1.8968    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6594    1.0780   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    0.7983   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.4083   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    0.7816    0.4095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5352    1.8926    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    1.6234    2.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    2.6395    3.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    3.0912    1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.0268   -0.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    1.6420   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.0243   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    2.6783   -2.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    2.9902   -3.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.6187   -4.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    1.9577   -3.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    1.5843    2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 14 17  2  0
 10 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 29  1  6
 31 32  1  0
 32 33  1  1
 33 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 39 42  2  0
  9 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
  5 50  1  0
 12  3  1  0
 13  6  1  0
 45  8  1  0
 23 18  1  0
 26 22  1  0
 38 25  1  0
 36 30  1  0
 38 31  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (195) 
C/C=C1CN(C2CC3=C([C@@](CC\1[C@]2([H])C(OC)=O)([H])C4=CC=CC5=C4NC6=C5CCN(C7)[C@]8([H])[C@@](CC)([H])CC7C[C@]68C(OC)=O)NC9=C3C=CC=C9)C

>  <name>  (195) 
Ervahanine C

>  <InChI>  (195) 
InChI=1S/C42H50N4O4/c1-6-24-17-23-20-42(41(48)50-5)38-29(15-16-46(21-23)39(24)42)27-12-10-13-28(36(27)44-38)31-18-30-25(7-2)22-45(3)34(35(30)40(47)49-4)19-32-26-11-8-9-14-33(26)43-37(31)32/h7-14,23-24,30-31,34-35,39,43-44H,6,15-22H2,1-5H3/b25-7+/t23?,24-,30?,31-,34?,35+,39-,42+/m1/s1

>  <rotatable bonds>  (195) 
4

>  <HBD>  (195) 
2

>  <HBA>  (195) 
6

>  <molwt>  (195) 
674.38320608

>  <pubchem cid>  (195) 
102275936

>  <species>  (195) 
T. bufalina

>  <references>  (195) 
31302343

>  <activities>  (195) 
Inhibitory

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -3.1461    3.6873    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    2.4910    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    1.3467    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3614    0.2081    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -0.9494    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -1.3704    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -0.2346    1.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0081    1.1479    0.6635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5658    0.5853   -0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -0.3173   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    0.3494   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.0742   -0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2247   -0.4322    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8157   -1.2790    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -2.3306    1.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.6968    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.5564    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.7824    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.4168   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    0.9584   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260   -0.2907    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.1083    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -0.6602   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -1.8964    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -0.8897   -1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 12 25  1  6
  8  3  1  0
 10  5  1  0
 13  7  1  0
 13 18  1  6
 22 16  1  0
M  END
>  <canonical_smiles>  (196) 
CC[C@H]1CC2C[C@@H]3[C@H]1N(C2)C[C@H]([C@]34C(=O)C5=C(N4)C=CC(=C5)OC)O

>  <name>  (196) 
Ervaluteine

>  <InChI>  (196) 
InChI=1S/C20H26N2O3/c1-3-12-6-11-7-15-18(12)22(9-11)10-17(23)20(15)19(24)14-8-13(25-2)4-5-16(14)21-20/h4-5,8,11-12,15,17-18,21,23H,3,6-7,9-10H2,1-2H3/t11?,12-,15+,17+,18-,20-/m0/s1

>  <rotatable bonds>  (196) 
2

>  <HBD>  (196) 
2

>  <HBA>  (196) 
5

>  <molwt>  (196) 
342.1943426919999

>  <pubchem cid>  (196) 
122397669

>  <species>  (196) 
T. corymbosa

>  <references>  (196) 
25919190

>  <activities>  (196) 
Growth inhibitory

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.7334    3.9511   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    2.6972    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.6252    0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0328    1.6748   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    1.1145   -1.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -0.2859   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.6806   -0.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9955    0.3295    0.6738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2930   -0.3140    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    0.1555    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.7605    3.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    0.0318    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.2494   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -0.4779   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -0.2870   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -0.5246   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.5058   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -0.2462   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761   -0.0088    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.0208    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    0.1662    1.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -2.0289   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -2.9121   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -2.2953    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -3.5831    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.9141   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  7 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
  8  3  1  0
 14  7  1  0
 21 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (197) 
CC[C@@H]1CN(C[C@@]2([C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C

>  <name>  (197) 
Ervatamine

>  <InChI>  (197) 
InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3/t13-,16+,21+/m1/s1

>  <rotatable bonds>  (197) 
2

>  <HBD>  (197) 
1

>  <HBA>  (197) 
4

>  <molwt>  (197) 
354.19434269199996

>  <pubchem cid>  (197) 
161765

>  <species>  (197) 
T. corymbosa;T. crassa;T. divaricata;T. officinalis

>  <references>  (197) 
25687604;29758521;36675001;37764440

>  <activities>  (197) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -3.2211   -0.8294   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -1.2794   -0.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0309    0.2224   -0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4561    0.1922   -0.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0441   -1.2642   -0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -1.4162   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.0969   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -1.9074    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -1.1130    1.6640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9765   -0.0851    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    0.0536    1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    0.7260    0.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7913    2.1600    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    2.8409    0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    4.2442    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    2.9109   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.2892   -0.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1214   -1.0473    0.5739 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -1.2465    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    0.0275    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    0.1240   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.9978   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -2.2669   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -2.3732    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    0.9820    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    2.0518    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -0.9015   -1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  5  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 13 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
  2 27  1  0
  3 10  1  1
 12  4  1  0
 17  7  1  6
 24 19  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (198) 
C[C@@H]([C@]1([H])[C@]2([H])[N@@](CC3)C[C@@](C1)([H])C[C@@]2(C(OC)=O)[C@]3(NC4=C5C=CC=C4)C5=O)O

>  <name>  (198) 
Ervatamine F

>  <InChI>  (198) 
InChI=1S/C21H26N2O4/c1-12(24)15-9-13-10-20(19(26)27-2)17(15)23(11-13)8-7-21(20)18(25)14-5-3-4-6-16(14)22-21/h3-6,12-13,15,17,22,24H,7-11H2,1-2H3/t12-,13+,15+,17-,20+,21+/m0/s1

>  <rotatable bonds>  (198) 
2

>  <HBD>  (198) 
2

>  <HBA>  (198) 
6

>  <molwt>  (198) 
370.18925731199994

>  <pubchem cid>  (198) 
None

>  <species>  (198) 
T. bufalina

>  <references>  (198) 
31302343

>  <activities>  (198) 
Inhibitory

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.3881    1.9548    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    2.6195    1.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    4.0090    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    2.6031   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.4480    0.5574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3813    0.0935   -0.6619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4478   -1.4587   -0.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.9247    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -1.2244    1.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9847    0.1343    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.8338    0.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8331   -0.0852    2.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.5481    0.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6967    0.5601   -1.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0617    0.9965   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -0.9059   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.8389   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -2.1727   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.0083   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    0.0722    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    0.8175    0.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    0.2646    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -0.9132   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -1.7406   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -1.3913   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -0.2165   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.5930    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  5  1  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  1
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 10  5  1  0
 20  5  1  0
 13  6  1  0
 23 19  1  0
 22 27  1  0
M  END
>  <canonical_smiles>  (199) 
C(OC)(=O)[C@]12[C@]3([N@](C[C@@](C1)([C@@H](O)[C@@]3([C@H](C)O)[H])[H])CCC4=C2NC=5C4=CC=CC5)[H]

>  <name>  (199) 
Ervatamine H

>  <InChI>  (199) 
InChI=1S/C21H26N2O4/c1-11(24)16-17(25)12-9-21(20(26)27-2)18-14(7-8-23(10-12)19(16)21)13-5-3-4-6-15(13)22-18/h3-6,11-12,16-17,19,22,24-25H,7-10H2,1-2H3/t11-,12+,16-,17+,19-,21+/m0/s1

>  <rotatable bonds>  (199) 
2

>  <HBD>  (199) 
3

>  <HBA>  (199) 
5

>  <molwt>  (199) 
370.189257312

>  <pubchem cid>  (199) 
None

>  <species>  (199) 
T. bufalina

>  <references>  (199) 
31302343

>  <activities>  (199) 
Inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -3.0686    2.9293    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    1.6200    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    1.3722    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    0.3458   -0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0111    0.9311   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.2131   -2.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4108   -1.0084   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -0.5592   -0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3967    0.7950    0.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0264    1.7967   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    1.2068   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.5811   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    2.0448   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    0.6324   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -0.4619   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -1.5247    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.1999    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -1.9161    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -1.2924    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    0.0462    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    0.7498   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    0.1566   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -1.5223    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -1.2957    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -2.8080    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -3.8324    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  9  4  1  0
 11  6  1  0
 15  8  1  0
 22 14  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (200) 
CC(=O)[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

>  <name>  (200) 
Ervatamine I

>  <InChI>  (200) 
InChI=1S/C21H24N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,13,16,19,22H,7-11H2,1-2H3/t13-,16-,19+,21-/m1/s1

>  <rotatable bonds>  (200) 
2

>  <HBD>  (200) 
1

>  <HBA>  (200) 
4

>  <molwt>  (200) 
352.1786926279999

>  <pubchem cid>  (200) 
122178541

>  <species>  (200) 
T. bufalina

>  <references>  (200) 
31302343

>  <activities>  (200) 
Inhibitory

$$$$

     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.6902   -0.2477   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    0.4655   -2.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -1.2110   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.1545   -0.5698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6947   -0.6658    0.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1313    0.2402    0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0816   -0.9730    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   -0.4214    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    1.0507   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    2.1407   -0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488    3.2954   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.5701   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    0.2349    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -0.3448    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.8457    3.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.3835    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.4458    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.5014   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -0.4580   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -0.4029    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.3581    1.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.4047    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324   -0.4607   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -0.5146   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -0.5129   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  1  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  5 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  4  1  0
 18  4  1  0
 21 16  1  0
 19 25  1  0
M  END
>  <canonical_smiles>  (201) 
C(O)(=O)[C@]12[C@]([C@H](CC)CN(C)C1)(CC(=O)C3=C(C2)C=4C(N3)=CC=CC4)[H]

>  <name>  (201) 
Ervataminic acid

>  <InChI>  (201) 
InChI=1S/C20H24N2O3/c1-3-12-10-22(2)11-20(19(24)25)9-14-13-6-4-5-7-16(13)21-18(14)17(23)8-15(12)20/h4-7,12,15,21H,3,8-11H2,1-2H3,(H,24,25)/t12-,15+,20+/m1/s1

>  <rotatable bonds>  (201) 
2

>  <HBD>  (201) 
2

>  <HBA>  (201) 
3

>  <molwt>  (201) 
340.178692628

>  <pubchem cid>  (201) 
None

>  <species>  (201) 
T. officinalis

>  <references>  (201) 
25687604

>  <activities>  (201) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.8065    1.7609    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    2.2008    1.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    1.3034    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    1.7030    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.8048    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.9253    0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -0.4278    0.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1502   -0.4094   -0.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4083   -1.6263   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -1.5221   -2.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -2.6401   -3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -2.8030   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -0.2127    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.5960    0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6746   -0.5137    0.4862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2738   -0.8483    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -1.8689   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    0.7086   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    1.7946   -1.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9883    0.6827   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.1023    0.9817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    2.1372    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.8576    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -0.5061    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.2283   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -2.2857   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -0.5122    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -0.8968    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.0174    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 14 18  1  6
 19 18  1  1
 19 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29  3  2  0
 27 25  1  0
  7 24  1  1
 20  8  1  0
 22 19  1  0
M  END
>  <canonical_smiles>  (202) 
COC1=CC(N[C@@]3([C@]([C@@](OC)=O)4C([C@@]([C@H](O)C)([H])C[C@]5([H])C4)N(C5)CC3)[C@]2=O)=C2C=C1

>  <name>  (202) 
Ervatine

>  <InChI>  (202) 
InChI=1S/C22H28N2O5/c1-12(25)16-8-13-10-21(20(27)29-3)18(16)24(11-13)7-6-22(21)19(26)15-5-4-14(28-2)9-17(15)23-22/h4-5,9,12-13,16,18,23,25H,6-8,10-11H2,1-3H3/t12-,13-,16+,18?,21-,22-/m1/s1

>  <rotatable bonds>  (202) 
3

>  <HBD>  (202) 
2

>  <HBA>  (202) 
7

>  <molwt>  (202) 
400.19982199599997

>  <pubchem cid>  (202) 
101133884

>  <species>  (202) 
T. heyneana

>  <references>  (202) 
11509989

>  <activities>  (202) 
Uterotrophic

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.7752   -1.5092    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -0.3019   -0.5167 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4089   -0.4674   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039    0.1366   -1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.3364   -0.5590 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7605    0.0877    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    0.9338    0.1896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6867    0.8968    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.0117    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -0.3617    0.7139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2602    0.3267   -0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6720   -0.7492   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.3489   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    0.0124   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    0.0778    0.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5992   -0.8259    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.6255    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -0.9110    0.1478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9158    0.3659   -0.6143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1016    1.3916    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    1.9184    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366    0.7233    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301   -0.4514    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    2.6707   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.7675    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -1.6843   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   -0.8213   -1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    1.4368    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.8373    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    1.1845    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -0.8903    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -1.8206   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 21 25  1  0
 18 26  1  6
 26 27  1  0
 15 28  1  1
 10 29  1  6
  6 30  1  0
  6 31  1  0
  5 32  1  6
  7  2  1  0
 11  2  1  0
 15 10  1  0
 19 14  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (203) 
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O

>  <name>  (203) 
Erythrodiol

>  <InChI>  (203) 
InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1

>  <rotatable bonds>  (203) 
1

>  <HBD>  (203) 
2

>  <HBA>  (203) 
2

>  <molwt>  (203) 
442.3810808399999

>  <pubchem cid>  (203) 
101761

>  <species>  (203) 
T. catharinensis

>  <references>  (203) 
24660464

>  <activities>  (203) 
Antioxidant

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.5034    3.9676    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    2.5624    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    1.6730    0.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8331    2.1653   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    2.3511   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131    1.1503   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.0624   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.2367    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8359   -0.6920    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -1.9312   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -2.3107   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -1.2194   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.6082   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -3.8837   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -4.2468   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -3.3638   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -2.0980   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.7089   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -0.5285    0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.7642    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    1.7378    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.9768    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    0.1452    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    2.3017    0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    2.6154    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    1.8815    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  8  3  1  0
 21  3  1  0
 12  7  1  0
 19  9  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (204) 
CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC

>  <name>  (204) 
Ethyl apovincaminate

>  <InChI>  (204) 
InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m0/s1

>  <rotatable bonds>  (204) 
3

>  <HBD>  (204) 
0

>  <HBA>  (204) 
4

>  <molwt>  (204) 
350.19942807199993

>  <pubchem cid>  (204) 
105066

>  <species>  (204) 
T. catharinensis

>  <references>  (204) 
35075954

>  <activities>  (204) 
Antiproliferative

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -9.0371   -1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3490   -3.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2343   -4.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5461   -5.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -6.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -6.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020   -8.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9727   -6.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  1
 14 28  1  1
 12 29  1  6
 29 30  1  0
  4 31  2  0
  9 30  1  6
 26 10  1  0
 24 13  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (205) 
CCOC(CC[C@@H](C)[C@]1([H])[C@]2(C)[C@@]([C@]3([H])[C@@H](C[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)O)([H])CC1)=O

>  <name>  (205) 
Ethyl iso-allocholate

>  <InChI>  (205) 
InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <rotatable bonds>  (205) 
5

>  <HBD>  (205) 
3

>  <HBA>  (205) 
5

>  <molwt>  (205) 
436.3188745079999

>  <pubchem cid>  (205) 
6452096

>  <species>  (205) 
T. catharinensis

>  <references>  (205) 
24660464

>  <activities>  (205) 
Antioxidant

$$$$

     RDKit          3D

 43 51  0  0  0  0  0  0  0  0999 V2000
    5.8782   -1.1222    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.5952    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    0.2849    2.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    0.9378    2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    0.5434    2.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -0.7150    2.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9050   -1.8444    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -1.7092    3.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.4543    1.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5268   -0.8407    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -1.3704   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -1.8220   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -1.8667    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.3573    0.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6493   -0.6070   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.8137   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.2175   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.4963   -3.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    1.6172   -4.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    2.4554   -4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    2.1367   -2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232    1.0449   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.4987   -0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    0.6819    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2353   -0.0132    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    0.1325   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378    1.1378   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    2.4276   -0.4358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    2.2248   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    2.9343   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    2.1729    0.6755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3638    2.2042    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    2.3560    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    2.0664    2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    1.9058    3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -1.0460    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -1.4918   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -2.7541    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -3.6117    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -3.2261    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -1.9310    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -1.2917    0.5451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    0.0068    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  6
 14 13  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 26 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 24 43  1  1
 10  2  1  0
 16 12  1  0
 43 14  1  0
 23 15  1  0
 22 17  1  0
 31 24  1  0
 42 25  1  0
 33 28  1  0
 41 36  1  0
M  END
>  <canonical_smiles>  (206) 
O=C1N(C)C[C@H](CC)[C@](/C1=C\C2)([H])C[C@H]3C4=C2C5=CC=CC=C5N4[C@@]6(C7=C(CN8CC[C@@]6([H])/C(C8)=C\C)C9=CC=CC=C9N7)C3

>  <name>  (206) 
Flabellipparicine

>  <InChI>  (206) 
InChI=1S/C38H42N4O/c1-4-23-20-40(3)37(43)29-15-14-28-27-11-7-9-13-34(27)42-35(28)25(18-30(23)29)19-38(42)32-16-17-41(21-24(32)5-2)22-31-26-10-6-8-12-33(26)39-36(31)38/h5-13,15,23,25,30,32,39H,4,14,16-22H2,1-3H3/b24-5-,29-15+/t23-,25+,30-,32-,38-/m0/s1

>  <rotatable bonds>  (206) 
1

>  <HBD>  (206) 
1

>  <HBA>  (206) 
3

>  <molwt>  (206) 
570.3358619640001

>  <pubchem cid>  (206) 
None

>  <species>  (206) 
T. divaricata

>  <references>  (206) 
30169038

>  <activities>  (206) 
Antiproliferative

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
    2.9890   -0.9465   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.1362   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.0093    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.1954    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -1.8356    1.7507 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9975   -2.8737    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -1.9423   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.8642    0.7381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5845   -0.9843    2.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3911    0.4111    2.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    1.1486    1.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3160    1.6421    0.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4447    0.3520    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    0.2898   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    1.0683   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    0.8199   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -0.3196   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -1.1316   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -0.8349    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -1.4451    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -2.2516    1.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    2.1445   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    1.4663   -1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    3.3045   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    3.8320   -2.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  6
 22 23  2  0
 22 24  1  0
 24 25  1  0
 11  3  1  6
  9  5  1  0
 13  8  1  0
 20  8  1  0
 19 14  1  0
M  CHG  1   5   1
M  END
>  <canonical_smiles>  (207) 
C/C=C/1\C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@H](N3C5=CC=CC=C5C4=O)C(=O)OC

>  <name>  (207) 
Fluorocarpamine

>  <InChI>  (207) 
InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/p+1/b12-3+/t14-,16-,17-,20-/m0/s1

>  <rotatable bonds>  (207) 
1

>  <HBD>  (207) 
1

>  <HBA>  (207) 
4

>  <molwt>  (207) 
339.17031901608993

>  <pubchem cid>  (207) 
5317362

>  <species>  (207) 
T. bufalina

>  <references>  (207) 
31302343

>  <activities>  (207) 
Inhibitory

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    3.2653    1.2789   -0.9764 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2449    1.5797    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    2.1361   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695   -0.8249   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -0.1347    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    1.0364   -2.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -1.5631   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.3474    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.0030   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -1.8496   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 22 26  1  0
 19 27  1  6
 16 28  1  6
 15 29  1  1
 12 30  1  6
  8 31  1  6
  8  2  1  0
 12  7  1  0
 16 11  1  0
 20 15  1  0
 24 19  1  0
M  END
>  <canonical_smiles>  (208) 
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C

>  <name>  (208) 
Friedeline

>  <InChI>  (208) 
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

>  <rotatable bonds>  (208) 
0

>  <HBD>  (208) 
0

>  <HBA>  (208) 
1

>  <molwt>  (208) 
426.38616622

>  <pubchem cid>  (208) 
91472

>  <species>  (208) 
T. catharinensis

>  <references>  (208) 
22273350

>  <activities>  (208) 
Antioxidant

$$$$

     RDKit          3D

 51 59  0  0  0  0  0  0  0  0999 V2000
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   -2.2426   -5.3978    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1545   -3.7506   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7043    1.8641    1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    2.0330    3.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 19  1  6
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 25 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 18 46  1  0
 46 47  1  0
  7 48  1  1
 48 49  2  0
 48 50  1  0
 50 51  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 21 13  1  0
 21 16  1  0
 29 22  1  0
 39 24  1  0
 36 28  1  0
 36 31  1  0
M  END
>  <canonical_smiles>  (209) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC)OC)C(=O)OC

>  <name>  (209) 
Gabunamine

>  <InChI>  (209) 
InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-16-29(35(49-3)18-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27-,30+,34+,36?,39-,42+/m0/s1

>  <rotatable bonds>  (209) 
5

>  <HBD>  (209) 
3

>  <HBA>  (209) 
7

>  <molwt>  (209) 
690.3781207000003

>  <pubchem cid>  (209) 
11953928

>  <species>  (209) 
T. johnstonii

>  <references>  (209) 
621649

>  <activities>  (209) 
Anticancer;Antileukemic;Cytotoxicity;Reproducible

$$$$

     RDKit          3D

 51 59  0  0  0  0  0  0  0  0999 V2000
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 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 27 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
  7 48  1  6
 48 49  2  0
 48 50  1  0
 50 51  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 21 13  1  0
 21 16  1  0
 31 24  1  0
 41 26  1  0
 38 30  1  0
 38 33  1  0
M  END
>  <canonical_smiles>  (210) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC)C(=O)OC

>  <name>  (210) 
Gabunine

>  <InChI>  (210) 
InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-18-35(49-3)29(16-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27-,30+,34+,36?,39-,42+/m0/s1

>  <rotatable bonds>  (210) 
5

>  <HBD>  (210) 
3

>  <HBA>  (210) 
7

>  <molwt>  (210) 
690.3781207000002

>  <pubchem cid>  (210) 
11953929

>  <species>  (210) 
T. holstii;T. johnstonii

>  <references>  (210) 
561182;621649

>  <activities>  (210) 
Anticancer;Antileukemic;Cytotoxicity;Inhibitory;Reproducible

$$$$

     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.1527   -1.1939    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.1613    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    1.0825   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    1.2959   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    0.2555   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.9856    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -2.0382    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    0.4210   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    2.5469   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.3627    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -1.5247    0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.6646   -0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
  6  1  1  0
M  END
>  <canonical_smiles>  (211) 
C1=C(C=C(C(=C1O)O)O)C(=O)O

>  <name>  (211) 
Gallic acid

>  <InChI>  (211) 
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

>  <rotatable bonds>  (211) 
1

>  <HBD>  (211) 
4

>  <HBA>  (211) 
4

>  <molwt>  (211) 
170.021523292

>  <pubchem cid>  (211) 
370

>  <species>  (211) 
T. catharinensis

>  <references>  (211) 
https://doi.org/10.1016/j.jab.2014.01.004

>  <activities>  (211) 
Antiherpes;Antiherpetic;Antimicrobial;Antimycobacterial;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.4720   -3.7277   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -2.3194   -1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -1.4945   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -1.9382    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -1.6003    0.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -0.7394    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.5385    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.4044    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -0.2623   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.9059   -0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2056    0.3929   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    0.0053   -1.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5646    0.5725   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    2.0431   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    2.6344    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.3004   -1.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.3692   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.6886   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    1.4105    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.8493    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    1.5526    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.8269    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12  3  1  0
 10  5  1  0
 22  8  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (212) 
C/C=C/1\CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC=CC=C34

>  <name>  (212) 
Geissoschizol

>  <InChI>  (212) 
InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/b13-2+/t14-,18-/m0/s1

>  <rotatable bonds>  (212) 
2

>  <HBD>  (212) 
2

>  <HBA>  (212) 
2

>  <molwt>  (212) 
296.18886338799996

>  <pubchem cid>  (212) 
21595545

>  <species>  (212) 
T. bufalina

>  <references>  (212) 
31302343

>  <activities>  (212) 
Inhibitory

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.6752    3.3881    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    2.8202    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    1.2057    0.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2947    1.0891    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.4828    1.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0712   -0.7686   -0.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7775   -2.3415    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -2.8674   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -4.2291   -1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -4.6641   -2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -2.1055   -2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -0.3659   -0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.1577    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -1.1344   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    0.9037   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.8309    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    1.4217   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    0.1730   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    0.3653   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -0.5661   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260   -0.1482   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.2116   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    2.1433   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    1.7376   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.3439   -0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -0.9641    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    0.0253    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    1.1361    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  1  0
 28  3  1  0
 24 19  1  0
 25 17  1  0
 18 14  1  0
M  END
>  <canonical_smiles>  (213) 
CC[C@H]1C[C@H]([C@H](CC(OC)=O)N(CC4)CCC3=C4C2=CC=CC=C2N3)CCC1

>  <name>  (213) 
Hainanervatasine

>  <InChI>  (213) 
InChI=1S/C24H34N2O2/c1-3-17-7-6-8-18(15-17)23(16-24(27)28-2)26-13-11-20-19-9-4-5-10-21(19)25-22(20)12-14-26/h4-5,9-10,17-18,23,25H,3,6-8,11-16H2,1-2H3/t17-,18-,23+/m1/s1

>  <rotatable bonds>  (213) 
5

>  <HBD>  (213) 
1

>  <HBA>  (213) 
3

>  <molwt>  (213) 
382.26202832800004

>  <pubchem cid>  (213) 
None

>  <species>  (213) 
T. bufalina

>  <references>  (213) 
29689587

>  <activities>  (213) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.1977    2.4220   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    1.3865   -1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.0914   -0.6551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7098    0.3897    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.5266    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    1.0578    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.2728    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.3667    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.2421   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -2.1564   -0.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.8957   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -2.0363    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.8544   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8719   -0.2601   -0.6067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0801   -0.5956    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.2990    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -1.3171    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -1.0813    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    0.2030   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    1.2499   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    0.9949    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    1.8043    0.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    3.2513    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  1
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 11  3  1  0
 14  3  1  0
 22  6  1  0
 15 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (214) 
CC[C@]12CCC3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3C

>  <name>  (214) 
Hecubine

>  <InChI>  (214) 
InChI=1S/C20H26N2O/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18-19(20)23-18/h4-7,18-19H,3,8-13H2,1-2H3/t18-,19-,20+/m1/s1

>  <rotatable bonds>  (214) 
1

>  <HBD>  (214) 
0

>  <HBA>  (214) 
3

>  <molwt>  (214) 
310.204513452

>  <pubchem cid>  (214) 
11438319

>  <species>  (214) 
T. divaricata

>  <references>  (214) 
31724098;23944995;24748755

>  <activities>  (214) 
Antibacterial;Cytotoxicity

$$$$

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    5.5824   -0.9683   -3.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -1.0584   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    0.1860   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    0.1265    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    1.3967    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    1.4856   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.2775    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.2688    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    1.5250    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    1.5591    3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.5182    4.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.2474    3.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -0.1299    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.9138    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    0.4795    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.7108    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -1.1713   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.2877   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -0.3632   -2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -0.8448   -3.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    0.2480   -4.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
M  END
>  <canonical_smiles>  (215) 
CCCCCCCCCCCCCCC=CC(=O)OCC

>  <name>  (215) 
Heptadecanoic acid ethyl ester

>  <InChI>  (215) 
InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h17-18H,3-16H2,1-2H3

>  <rotatable bonds>  (215) 
15

>  <HBD>  (215) 
0

>  <HBA>  (215) 
2

>  <molwt>  (215) 
296.271530392

>  <pubchem cid>  (215) 
26397

>  <species>  (215) 
T. catharinensis

>  <references>  (215) 
24660464

>  <activities>  (215) 
Antioxidant

$$$$

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -8.6967    1.5768   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456    0.6201   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    1.1620   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    0.2039   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    0.0767    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    1.4183    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    1.9741    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    1.0341    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.2848   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.2631   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.7906   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -1.8218   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -2.0624    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -3.1004    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -2.7449   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -1.4732    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -0.9486   -0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997    0.2427    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.3742    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    2.6697    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711    3.0220   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.8848    1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  2  0
M  END
>  <canonical_smiles>  (216) 
CCCCCCCCCCCCCCCC(OCCCC)=O

>  <name>  (216) 
Hexadecanoic acid butyl ester

>  <InChI>  (216) 
InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3

>  <rotatable bonds>  (216) 
17

>  <HBD>  (216) 
0

>  <HBA>  (216) 
2

>  <molwt>  (216) 
312.30283052

>  <pubchem cid>  (216) 
8090

>  <species>  (216) 
T. catharinensis

>  <references>  (216) 
24660464

>  <activities>  (216) 
Antioxidant

$$$$

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -5.6193   -1.5704    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -1.0046   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    0.3433   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    0.9735   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.4980   -1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    0.4207   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.2003    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -1.2704    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.6879    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -0.0366   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.5577    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.6261    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.6559   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.9818   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.4552   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    0.5625   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    0.9943   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.0164    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629    1.1229    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3 19  2  0
M  END
>  <canonical_smiles>  (217) 
COC(CCCCCCCCCCCCCCC)=O

>  <name>  (217) 
Hexadecanoic acid methyl ester

>  <InChI>  (217) 
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3

>  <rotatable bonds>  (217) 
14

>  <HBD>  (217) 
0

>  <HBA>  (217) 
2

>  <molwt>  (217) 
270.255880328

>  <pubchem cid>  (217) 
8181

>  <species>  (217) 
T. catharinensis

>  <references>  (217) 
24660464

>  <activities>  (217) 
Antioxidant

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -2.5482    2.4860    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.6958   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    2.1501   -1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    3.4391   -1.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.4222    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0904    0.2063    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    1.2238    0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    0.7395   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    1.5225   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.8693   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    1.5674   -0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    2.9672   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.5092   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -1.1196   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -2.5290   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -1.2605   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.6160   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -1.0474    0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2777   -1.6580   -1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -1.9532    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -2.6662    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.9974    0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -1.8685    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -2.3160    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -0.8255   -0.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7561   -0.5937   -0.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7032    0.6196   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.9977   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    0.2937    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -0.4809    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8670    0.2411    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 22  1  1
 25 26  1  0
 26 27  1  6
 27 28  1  0
 26 29  1  0
 30 29  1  1
 30 31  1  0
 25  5  1  0
 31  5  1  0
 18  6  1  0
 17  8  1  0
 30 23  1  0
M  END
>  <canonical_smiles>  (218) 
O=C(OC)[C@]12C3=NC4=CC(OC)=C(OC)C=C4[C@@]3(O)CCN(C5O)[C@@]1([H])[C@H](CC)C[C@H]5C2

>  <name>  (218) 
Hydroxyindolenine

>  <InChI>  (218) 
InChI=1S/C23H30N2O6/c1-5-12-8-13-11-22(21(27)31-4)18(12)25(19(13)26)7-6-23(28)14-9-16(29-2)17(30-3)10-15(14)24-20(22)23/h9-10,12-13,18-19,26,28H,5-8,11H2,1-4H3/t12-,13+,18+,19?,22+,23+/m1/s1

>  <rotatable bonds>  (218) 
4

>  <HBD>  (218) 
2

>  <HBA>  (218) 
8

>  <molwt>  (218) 
430.21038668

>  <pubchem cid>  (218) 
None

>  <species>  (218) 
T. chippii;T. dichotoma;T. divaricata

>  <references>  (218) 
23944995;6635015;4031898

>  <activities>  (218) 
Antimicrobial;Cytotoxicity;Spasmolytic

$$$$

     RDKit          3D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -3.7403    1.8654   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.0128   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    1.5947    0.4164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1629    0.6557    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.9059    1.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2274   -0.9223    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    0.5954    1.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4595    0.8915   -0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9547   -0.4759   -0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.0671   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.9272   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -1.6465   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -0.6454   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    0.2590    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.9609    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.4728    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.8005    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    0.1394   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -0.8835   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -1.2231   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.5512   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (219) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45

>  <name>  (219) 
Ibogamine

>  <InChI>  (219) 
InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1

>  <rotatable bonds>  (219) 
1

>  <HBD>  (219) 
1

>  <HBA>  (219) 
1

>  <molwt>  (219) 
280.193948768

>  <pubchem cid>  (219) 
100217

>  <species>  (219) 
T. laeta;T. catharinensis;T. alba;T. calcarea;T. officinalis;T. dichotoma;T. divaricata;T. corymbosa;T. arborea;T. australis;T. ventricosa;T. bufalina

>  <references>  (219) 
32392600;32392600;29689587;27448833;27448833;15911323;25687604;12713407;24773071;30599414;6635015;24660464;33459049;18797794;24748755;34933610;17191876;37423501

>  <activities>  (219) 
Acetylbutyrylcholinesterase inhibitory;Acetylcholinesterase inhibitory;Ambulatory;Antiaddictive;Antibacterial;Anticholinesterase;Antidepressant;Antiinflammatory;Antileishmanial;Antimycobacterial;Antinociceptive;Antioxidant;Antitumor;Cytotoxicity;Growth inhibitory;Spasmolytic

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.6464   -1.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -5.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -7.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -7.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -6.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -8.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -7.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -9.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -4.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 13 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
  2 28  1  0
 28 29  2  0
 27  3  1  0
 18  5  1  0
 15 10  1  0
 28 11  1  0
 27 20  1  0
M  END
>  <canonical_smiles>  (220) 
O=C(C1=C([C@@]2(C(OC)=O)[C@@]3([H])[N@@]4C[C@@H](C[C@@H]3CC)C2)NC5=CC=C(OC)C=C51)C4=O

>  <name>  (220) 
Ibogamine-16-carboxylic acid-17,20-didehydro-5,6-dioxo-10-methoxy-methyl ester

>  <InChI>  (220) 
InChI=1S/C22H24N2O5/c1-4-12-7-11-9-22(21(27)29-3)18-16(17(25)20(26)24(10-11)19(12)22)14-8-13(28-2)5-6-15(14)23-18/h5-6,8,11-12,19,23H,4,7,9-10H2,1-3H3/t11-,12-,19-,22+/m0/s1

>  <rotatable bonds>  (220) 
3

>  <HBD>  (220) 
1

>  <HBA>  (220) 
5

>  <molwt>  (220) 
396.16852186799997

>  <pubchem cid>  (220) 
None

>  <species>  (220) 
T. inconspicua

>  <references>  (220) 
31305139

>  <activities>  (220) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -5.5691   -1.1663   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.5451   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -0.0721   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4978   -1.5561    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -1.6130    1.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9072   -0.0213    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    0.5246    0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4580    1.9934    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    2.5701    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    3.9765    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    2.7985    0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    0.0563   -0.9106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5872   -1.4375   -0.9085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -1.5997   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -0.7792   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -0.2407   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.2912    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    0.6561    1.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.3787    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.6046    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    0.2206    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -0.3549   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -0.7352   -0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308   -1.3232   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -0.5601   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.1884   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.8779    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 13 27  1  0
 12  3  1  0
 27  5  1  0
 17  7  1  0
 26 16  1  0
 26 19  1  0
M  END
>  <canonical_smiles>  (221) 
CC[C@H]1C[C@@H]2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=CC=C(OC)C=C45)C2

>  <name>  (221) 
Ibogamine-18-carboxylic acid, 12 methoxy-methyl ester

>  <InChI>  (221) 
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1

>  <rotatable bonds>  (221) 
3

>  <HBD>  (221) 
1

>  <HBA>  (221) 
4

>  <molwt>  (221) 
368.20999275599996

>  <pubchem cid>  (221) 
73255

>  <species>  (221) 
T. coronaria

>  <references>  (221) 
29310671

>  <activities>  (221) 
Antituberculosis;Cidal

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -5.1338   -0.5124   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248   -0.2017   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.2110   -0.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7345   -0.7312    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.7654    1.6949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6834    0.5668    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.7531    0.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4106   -0.5554   -0.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6773    0.9367   -0.6962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    1.4464    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.4885   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    0.4387   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -0.2810   -0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8976   -1.3571   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -2.6099   -0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.6710   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.5837    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    0.6878    0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    1.5296    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    1.2065    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.0420   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.9755   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -0.3466   -0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    0.5979   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  8  3  1  0
 10  5  1  0
 13  7  1  0
 18 13  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (222) 
CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(C2)CC[C@]34C(=O)C5=C(N4)C=CC(=C5)OC

>  <name>  (222) 
Iboluteine

>  <InChI>  (222) 
InChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3/t12-,13+,16-,18+,20+/m0/s1

>  <rotatable bonds>  (222) 
2

>  <HBD>  (222) 
1

>  <HBA>  (222) 
4

>  <molwt>  (222) 
326.19942807199993

>  <pubchem cid>  (222) 
164606

>  <species>  (222) 
T. bufalina

>  <references>  (222) 
35074605

>  <activities>  (222) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -4.2752    1.7842   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.6300    0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7570    0.0369    0.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6926   -0.2115    1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.5655    1.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3964   -0.8950    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    0.5154    1.1361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1859    0.2035   -0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9190   -1.2876   -0.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -2.0894    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.5095   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -0.3625   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    0.0243   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.3765    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.6493    1.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    0.4542    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.0580   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.2305   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -0.1183   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.2805    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.5615    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.3845   -2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -0.2611   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.3409    0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
  2 24  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (223) 
C[C@@H]([C@@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)O

>  <name>  (223) 
Iboxygaine

>  <InChI>  (223) 
InChI=1S/C20H26N2O2/c1-11(23)15-7-12-8-17-19-14(5-6-22(10-12)20(15)17)16-9-13(24-2)3-4-18(16)21-19/h3-4,9,11-12,15,17,20-21,23H,5-8,10H2,1-2H3/t11-,12+,15-,17-,20-/m0/s1

>  <rotatable bonds>  (223) 
2

>  <HBD>  (223) 
2

>  <HBA>  (223) 
3

>  <molwt>  (223) 
326.19942807199993

>  <pubchem cid>  (223) 
71656190

>  <species>  (223) 
T. divaricata;T. laeta

>  <references>  (223) 
18797794;17191876

>  <activities>  (223) 
Acetylbutyrylcholinesterase inhibitory;Cytotoxicity

$$$$

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.4233   -1.6104    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -0.3401    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.2034    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.2302    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -1.0942   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.0888   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.3697   -1.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9228   -0.3997   -0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0943   -0.4747    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.7567    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -1.8028   -1.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.7481   -1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    1.1146   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    1.0151   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    2.0625    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  6
  7 12  1  1
  6 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
M  END
>  <canonical_smiles>  (224) 
COC1=CC=C([C@H]([C@@H](CO)O)O)C=C1O

>  <name>  (224) 
Irisdichototin G

>  <InChI>  (224) 
InChI=1S/C10H14O5/c1-15-9-3-2-6(4-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m1/s1

>  <rotatable bonds>  (224) 
4

>  <HBD>  (224) 
4

>  <HBA>  (224) 
5

>  <molwt>  (224) 
214.084123548

>  <pubchem cid>  (224) 
None

>  <species>  (224) 
T. inconspicua

>  <references>  (224) 
35052998

>  <activities>  (224) 
Antimicrobial

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.4793   -2.4331    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -2.7698    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -1.8634    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -2.1947   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -1.6338   -0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -2.4428    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -1.6788    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -0.3091    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.4256    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -0.4026    0.9093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6447    0.2102   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.3424    0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9177   -0.0523   -0.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1154   -1.1008   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -0.9654   -1.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.1686   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    1.6002    0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    1.7620   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    2.8749   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    1.5676   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.6535   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    2.6132   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    2.3814   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9965    1.1962   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    0.2444    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    0.4911    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12  3  1  0
 10  5  1  0
 26  8  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (225) 
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34

>  <name>  (225) 
Isositsirikine

>  <InChI>  (225) 
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1

>  <rotatable bonds>  (225) 
3

>  <HBD>  (225) 
2

>  <HBA>  (225) 
4

>  <molwt>  (225) 
354.194342692

>  <pubchem cid>  (225) 
6436828

>  <species>  (225) 
T. bufalina;T. chippii;T. elegans;T. macrocarpa

>  <references>  (225) 
31302343;17262332;31140017;4031898

>  <activities>  (225) 
Antimalarial;Antimicrobial;Cytotoxicity;Inhibitory

$$$$

     RDKit          2D

 46 54  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    4.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    5.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    6.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825    4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    6.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    5.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    5.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    3.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    7.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    7.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    5.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 18  1  1
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 23 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 27 34  1  6
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 18 44  1  0
 44 45  2  0
  9 46  1  0
  8  3  1  0
 46  5  1  0
  7 13  1  1
 16 12  1  0
 45 15  1  0
 36 19  1  0
 31 21  1  0
 43 35  1  0
 43 38  1  0
M  END
>  <canonical_smiles>  (226) 
CC[C@H]1C[C@H]2C[C@@H]3[C@@H]1[N@](CCC4=C3NC5=C4C=C([C@@H]6C[C@@H]7[C@H](C(OC)=O)[C@@H](N(C)C/C7=C\C)CC8=C6NC9=CC=CC=C89)C=C5)C2

>  <name>  (226) 
Isotabernamine

>  <InChI>  (226) 
InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-27(13-14-44(20-22)39(23)32)30-17-25(11-12-34(30)42-37)29-18-28-24(6-2)21-43(3)35(36(28)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(29)31/h6-12,17,22-23,28-29,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6+/t22-,23-,28-,29-,32-,35-,36-,39+/m0/s1

>  <rotatable bonds>  (226) 
3

>  <HBD>  (226) 
2

>  <HBA>  (226) 
4

>  <molwt>  (226) 
616.3777267759999

>  <pubchem cid>  (226) 
6442983

>  <species>  (226) 
T. bufalina

>  <references>  (226) 
29689587

>  <activities>  (226) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -5.6378    0.7402    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    1.1963    1.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3724   -0.0908    0.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8178    0.3083   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -0.1552   -1.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8288   -1.2037   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.5965    0.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738    0.6425    0.6856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8876    1.6157   -0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    1.0504   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    2.6976   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    2.3777   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    1.0372   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1967   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -1.0885   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.5246   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.8078   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    1.6072   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.1073   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -0.2231   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -1.0508   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596   -0.7206   -0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    0.1557   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.6468    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.5572    2.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.8154    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -3.9039    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    0.4300    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  7 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
  2 28  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (227) 
C[C@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC)O

>  <name>  (227) 
Isovoacristine

>  <InChI>  (227) 
InChI=1S/C22H28N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,12-13,17,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,17-,20+,22-/m1/s1

>  <rotatable bonds>  (227) 
3

>  <HBD>  (227) 
2

>  <HBA>  (227) 
5

>  <molwt>  (227) 
384.2049073759999

>  <pubchem cid>  (227) 
10362598

>  <species>  (227) 
T. bovina;T. calcarea;T. corymbosa;T. cymosa;T. divaricata;T. laeta;T. officinalis

>  <references>  (227) 
34205626;25687604;12713407;12027738;23944995;24773071;11711104;29758521;18797794

>  <activities>  (227) 
Acetylbutyrylcholinesterase inhibitory;Anticancer;Antiinflammatory;Antioxidant;Cytotoxicity;Growth inhibitory

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.9979    2.5526   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    1.5763    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    0.1580    0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7946    0.8434    0.2665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8724    1.1923   -1.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.1162   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    2.1140   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    1.3901   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.6180    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8675   -1.5959   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.0629   -1.6940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8273   -0.1013   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.9592    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -1.2003    2.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -1.5215    3.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -1.0204    2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -0.4169   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    0.4180   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    0.2216   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.7526   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.3573   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -0.5913   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -0.9843    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -0.3967   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.1288    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.7229    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.0732    0.5794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    1.7013    1.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
  9 13  1  1
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 19 26  2  0
 26 27  1  0
  2 28  2  0
 27 17  1  0
 26 25  1  0
 18  8  1  0
 12  3  1  0
 11  6  1  0
M  END
>  <canonical_smiles>  (228) 
CC([C@]4([H])[C@@](N(C5)CC3)([H])[C@](C[C@@]5([H])C4)([C@](OC)=O)C1=C3C(C=CC(OC)=C2)=C2N1)=O

>  <name>  (228) 
Isovoacryptine

>  <InChI>  (228) 
InChI=1S/C22H26N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,13,17,20,23H,6-8,10-11H2,1-3H3/t13-,17-,20+,22-/m1/s1

>  <rotatable bonds>  (228) 
3

>  <HBD>  (228) 
1

>  <HBA>  (228) 
5

>  <molwt>  (228) 
382.189257312

>  <pubchem cid>  (228) 
None

>  <species>  (228) 
T. corymbosa

>  <references>  (228) 
12027738

>  <activities>  (228) 


$$$$

     RDKit          3D

 52 64  0  0  0  0  0  0  0  0999 V2000
    4.0993    2.2515    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    2.1568    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.7624   -0.2293 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3705    1.6975   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.6380   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -0.6426   -0.7410 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2943   -0.7397   -0.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1146   -0.9582   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019    0.1248   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    0.4831    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831    0.3760   -0.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    1.4899    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    2.8128   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    2.9179   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    3.4019    0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.6481   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -1.0606    0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.5488    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    0.2199   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    0.9533    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    0.0411    1.6316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.6455    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    0.0374    0.8033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7334    1.5281    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    1.9859    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895    3.3373    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5286    3.8859    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305    3.0724    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4896    1.7177    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489    1.1640    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -0.2091    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -0.0072    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    0.6766    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -0.6456   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -1.5068   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685   -2.1601   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -3.0819   -2.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516   -3.7057   -3.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069   -1.9108   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.8378   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.6540   -0.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4625   -1.0440   -0.8102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3082   -0.4966   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    0.7019   -2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    0.5805   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.0214   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -2.0645    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -1.9065    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -2.7323    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -3.7585    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -3.9584    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -3.1130    1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 23 32  1  0
 32 33  1  0
 23 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 35 40  1  0
 22 41  1  0
 41 42  1  0
 42 43  1  6
 43 44  1  0
 44 45  1  0
 19 46  1  0
 17 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 48  7  1  0
 10  3  1  0
 14  3  1  0
 15 13  1  0
 46  5  1  0
 42 19  1  0
 41 45  1  6
 41 40  1  0
 34 31  1  0
 30 29  2  0
 11  9  1  0
 33 21  1  0
M  END
>  <canonical_smiles>  (229) 
CC[C@]34CC6[C@]([C@](CC%12)2C3N%12CC5C4O5)(O)N(CC7(CN%13C([C@](CC(C=CC=C%11)=C%11N%10)(CC%13)C%10=C(C(OC)=O)C9)[C@]89[C@H]7OCC8)C6)C1=C2C=CC=C1

>  <name>  (229) 
Isovoafolidine

>  <InChI>  (229) 
InChI=1S/C43H50N4O5/c1-3-39-20-26-19-38(24-47-30-11-7-5-9-28(30)42(43(26,47)49)13-16-45(36(39)42)22-31-33(39)52-31)23-46-15-12-40-18-25-8-4-6-10-29(25)44-32(40)27(34(48)50-2)21-41(35(40)46)14-17-51-37(38)41/h4-11,26,31,33,35-37,44,49H,3,12-24H2,1-2H3/t26?,31?,33?,35?,36?,37-,38?,39+,40-,41-,42+,43+/m0/s1

>  <rotatable bonds>  (229) 
2

>  <HBD>  (229) 
2

>  <HBA>  (229) 
9

>  <molwt>  (229) 
702.3781207000001

>  <pubchem cid>  (229) 
None

>  <species>  (229) 
T. pachysiphon

>  <references>  (229) 
33112136

>  <activities>  (229) 
Cytotoxicity

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
   -1.3229   -9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -4.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -5.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -9.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271  -10.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271  -13.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771  -14.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771  -14.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271  -13.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771  -11.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271  -13.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771  -11.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729  -13.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 24 25  1  0
 21 26  1  1
 20 27  1  6
 19 28  1  1
  7 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 16  3  1  0
 13  4  1  0
 10  6  1  0
 36  7  1  0
 23 18  1  0
 34 29  1  0
M  END
>  <canonical_smiles>  (230) 
C=C[C@@H]1[C@@H]2C[C@@H]3[C@]4(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6NC4=O

>  <name>  (230) 
Javaniside

>  <InChI>  (230) 
InChI=1S/C26H30N2O9/c1-2-12-13-9-18-26(15-5-3-4-6-16(15)27-25(26)34)7-8-28(18)22(33)14(13)11-35-23(12)37-24-21(32)20(31)19(30)17(10-29)36-24/h2-6,11-13,17-21,23-24,29-32H,1,7-10H2,(H,27,34)/t12-,13+,17-,18-,19-,20+,21-,23+,24+,26+/m1/s1

>  <rotatable bonds>  (230) 
4

>  <HBD>  (230) 
5

>  <HBA>  (230) 
9

>  <molwt>  (230) 
514.1951305399999

>  <pubchem cid>  (230) 
10481577

>  <species>  (230) 
T. divaricata;T. peduncularis

>  <references>  (230) 
37764440;37764440

>  <activities>  (230) 
Antiproliferative;Cytotoxicity

$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -4.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -9.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5729   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271  -10.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1771  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271  -13.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771  -14.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771  -14.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271  -13.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5729  -15.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771  -17.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271  -15.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271  -13.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271  -10.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -5.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 11 14  1  6
 14 15  2  0
 10 16  1  1
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 23 24  1  0
 23 25  2  0
 20 26  1  1
 19 27  1  6
 18 28  1  1
  6 29  2  0
  5 30  1  0
 30 31  1  0
  3 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 34  2  1  0
  3 31  1  6
  4 13  1  6
 12  7  1  0
 22 17  1  0
 38 32  1  0
M  END
>  <canonical_smiles>  (231) 
O=C1[C@@]2([C@]3(N(C(C4=CO[C@@H]([C@H]([C@]4(C3)[H])C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)=O)CC2)[H])C6=C(N1)C=CC=C6

>  <name>  (231) 
Javanuronic acid

>  <InChI>  (231) 
InChI=1S/C26H28N2O10/c1-2-11-12-9-16-26(14-5-3-4-6-15(14)27-25(26)35)7-8-28(16)21(32)13(12)10-36-23(11)38-24-19(31)17(29)18(30)20(37-24)22(33)34/h2-6,10-12,16-20,23-24,29-31H,1,7-9H2,(H,27,35)(H,33,34)/t11-,12+,16-,17-,18-,19+,20-,23+,24-,26+/m0/s1

>  <rotatable bonds>  (231) 
4

>  <HBD>  (231) 
5

>  <HBA>  (231) 
9

>  <molwt>  (231) 
528.1743950959999

>  <pubchem cid>  (231) 
None

>  <species>  (231) 
T. peduncularis

>  <references>  (231) 
37764440

>  <activities>  (231) 
Antiproliferative;Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.2613   -0.0234   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -0.5700   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.7338    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4745    0.6034    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.4462   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    1.0327   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -0.0977    0.5754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9372   -1.3847    0.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8767   -2.0916    1.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -1.4938    2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1967   -2.3072    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -1.7217    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -0.4033    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -1.4043    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -1.5126    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -0.5454   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.4526   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.5572   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    1.4685   -0.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -0.5937   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756    0.3773   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -2.5099    0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    2.5740   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    2.9857   -0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    3.2737   -1.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    4.3977   -2.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 17 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 14  3  1  0
 21  6  1  0
  7 11  1  1
 20 15  1  0
M  END
>  <canonical_smiles>  (232) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC(=C(C=C5N3)OC)O)C(=O)OC

>  <name>  (232) 
Jerantinine A

>  <InChI>  (232) 
InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1

>  <rotatable bonds>  (232) 
3

>  <HBD>  (232) 
2

>  <HBA>  (232) 
6

>  <molwt>  (232) 
382.1892573119999

>  <pubchem cid>  (232) 
25112179

>  <species>  (232) 
T. corymbosa

>  <references>  (232) 
18778099;24927857

>  <activities>  (232) 
Antiproliferative;Cytotoxicity;Proapoptotic;Tubulin destabilizing

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -2.4487   -1.5109    2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    0.0033    2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    0.2686    2.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5989    1.7121    2.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    2.0959    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    1.4916    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    0.6193    0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1109   -0.5925    1.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2885   -0.7740    1.9722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.5082    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.2352    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.7726    2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.2941    4.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.3620    3.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    0.0697   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.8417   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -1.2404   -2.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.6726   -3.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.2403   -3.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.6223   -1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    1.5243   -1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -1.0386   -4.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -0.4610   -5.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -2.1629   -3.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -3.5033   -3.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -3.9058   -2.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -4.5392   -3.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    2.9888    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    3.3080    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    3.5447    2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    4.4393    2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  8  3  1  0
 14  3  1  0
 21  6  1  0
  7 11  1  1
 20 15  1  0
M  END
>  <canonical_smiles>  (233) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC(=C(C=C5N3)OC)OC(=O)C)C(=O)OC

>  <name>  (233) 
Jerantinine A acetate

>  <InChI>  (233) 
InChI=1S/C24H28N2O5/c1-5-23-7-6-9-26-10-8-24(22(23)26)16-11-19(31-14(2)27)18(29-3)12-17(16)25-20(24)15(13-23)21(28)30-4/h6-7,11-12,22,25H,5,8-10,13H2,1-4H3/t22-,23-,24-/m0/s1

>  <rotatable bonds>  (233) 
4

>  <HBD>  (233) 
1

>  <HBA>  (233) 
7

>  <molwt>  (233) 
424.19982199599986

>  <pubchem cid>  (233) 
25058087

>  <species>  (233) 
T. corymbosa;T. corymbose

>  <references>  (233) 
19217125;18778099

>  <activities>  (233) 
Biological;Cytotoxicity

$$$$

     RDKit          3D

 29 34  0  0  0  0  0  0  0  0999 V2000
   -4.6320   -0.7725   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -1.4927   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -0.6418   -0.5237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4223    0.6197   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    1.4254   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.0766   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -0.1435    0.3032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8696   -1.2839   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0678   -2.2980    0.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -1.8405    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.3215    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -2.6360    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -1.5216    1.8603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7305   -0.1244    0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1767   -0.9150    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -0.4762    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   -1.6110    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   -1.6195    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -0.4221    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    0.7275    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.7060    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    1.7070   -0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -0.3913    0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.8461    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -2.7500    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    2.7255   -1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    3.0681   -2.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    3.5677   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    4.7920   -2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 18 25  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 14  3  1  0
 22  6  1  0
  7 11  1  1
 15 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (234) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC

>  <name>  (234) 
Jerantinine B

>  <InChI>  (234) 
InChI=1S/C22H26N2O5/c1-4-21-9-11(19(26)28-3)17-22(5-6-24(20(21)22)10-16-18(21)29-16)12-7-14(25)15(27-2)8-13(12)23-17/h7-8,16,18,20,23,25H,4-6,9-10H2,1-3H3/t16-,18-,20-,21+,22-/m0/s1

>  <rotatable bonds>  (234) 
3

>  <HBD>  (234) 
2

>  <HBA>  (234) 
7

>  <molwt>  (234) 
398.1841719319999

>  <pubchem cid>  (234) 
25058083

>  <species>  (234) 
T. corymbosa

>  <references>  (234) 
18778099;24927857

>  <activities>  (234) 
Antiproliferative;Cytotoxicity;Proapoptotic;Tubulin destabilizing

$$$$

     RDKit          3D

 32 37  0  0  0  0  0  0  0  0999 V2000
   -3.0342    1.4727   -2.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.7454   -2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.4912   -1.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1468   -0.0557   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.1946    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    0.9412    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.3437    0.4768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8711   -1.0495   -0.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2621   -2.4538   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -2.5912    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.3784    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -2.5945   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -2.8196   -1.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0451   -1.2998   -2.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9739   -2.5297   -2.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -0.1582    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -1.0443    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.6416    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.6092    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.4521    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.0742    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    1.7856    1.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    0.9622    1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    2.2363    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -1.5099    0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.5957   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717   -0.8818   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188   -2.5396   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    2.4768    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    2.6702    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    3.5471    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    4.8110    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  6
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
  8  3  1  0
 14  3  1  0
 22  6  1  0
  7 11  1  1
 15 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (235) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)OC(=O)C)C(=O)OC

>  <name>  (235) 
Jerantinine B Acetate

>  <InChI>  (235) 
InChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1

>  <rotatable bonds>  (235) 
4

>  <HBD>  (235) 
1

>  <HBA>  (235) 
8

>  <molwt>  (235) 
440.1947366159999

>  <pubchem cid>  (235) 
25058089

>  <species>  (235) 
T. corymbosa

>  <references>  (235) 
18778099

>  <activities>  (235) 
Cytotoxicity

$$$$

     RDKit          3D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -2.2926    1.9748   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    0.7907   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.5671   -0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8526    1.6990    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    2.1123    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.1359    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -0.1118    0.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3193   -0.7837    0.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9434   -1.0001    1.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -1.5035    2.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.1484    2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.6588    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.3397    2.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -0.5672    0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5891    0.2675   -0.7763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6091   -1.4122   -0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.0331    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -2.4315    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -3.0196   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622   -2.2859   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -0.9140   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -0.3046   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    1.0580   -0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -2.9490   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564   -2.1870   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -4.4097   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    3.4278   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    4.2977   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    3.7291   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    5.0001   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
  7 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 19 26  1  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  8  3  1  0
 15  3  1  0
 23  6  1  0
  7 11  1  1
 14 16  1  6
 22 17  1  0
M  END
>  <canonical_smiles>  (236) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC

>  <name>  (236) 
Jerantinine D

>  <InChI>  (236) 
InChI=1S/C22H24N2O6/c1-4-21-9-10(19(27)29-3)16-22(11-7-13(25)14(28-2)8-12(11)23-16)5-6-24(20(21)22)18(26)15-17(21)30-15/h7-8,15,17,20,23,25H,4-6,9H2,1-3H3/t15-,17+,20+,21-,22+/m1/s1

>  <rotatable bonds>  (236) 
3

>  <HBD>  (236) 
2

>  <HBA>  (236) 
7

>  <molwt>  (236) 
412.16343648799995

>  <pubchem cid>  (236) 
25058085

>  <species>  (236) 
T. corymbosa

>  <references>  (236) 
18778099

>  <activities>  (236) 
Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.7763   -1.5257    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -1.8745   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -0.8990    0.3966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4419   -1.0914    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -2.5845    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -3.2659    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -2.4949    0.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.3732   -0.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1033   -0.2448    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1905   -0.6197    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -2.0910    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -0.4013    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -1.4291    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -1.1905   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.1014   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    1.1694   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    0.8994   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    1.8198   -0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    1.0426    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.3939   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.4124   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    2.7413   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    3.0324   -0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    3.6992   -0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    4.9913   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    0.3606   -0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    1.6601   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -2.2384   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 14 28  1  0
  8  3  1  0
 21  3  1  0
 11  7  1  0
 19  9  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (237) 
CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC(=C(C=C5NC4=C(C2)C(=O)OC)OC)O

>  <name>  (237) 
Jerantinine E

>  <InChI>  (237) 
InChI=1S/C22H28N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h10-11,20,23,25H,4-9,12H2,1-3H3/t20-,21-,22-/m0/s1

>  <rotatable bonds>  (237) 
3

>  <HBD>  (237) 
2

>  <HBA>  (237) 
6

>  <molwt>  (237) 
384.2049073759999

>  <pubchem cid>  (237) 
25058086

>  <species>  (237) 
T. corymbosa;T. corymbose

>  <references>  (237) 
19217125;18778099

>  <activities>  (237) 
Biological;Cytotoxicity

$$$$

     RDKit          3D

 29 34  0  0  0  0  0  0  0  0999 V2000
    6.2489    0.4341   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049   -0.7011   -0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -0.6705   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -1.8299   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -3.0205   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.7817    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.5876    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.5871   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    1.6736    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.1641    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.6279    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    3.0389    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    3.9077    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    5.3023    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    3.5143    0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.5614    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -0.2639   -0.2165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8758    0.4485   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    0.4791   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -0.8479   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -1.4596   -0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8553   -2.3214   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -3.0975   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -2.2476    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -0.9443   -0.6225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0446   -0.2736    0.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4370   -0.8762    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -2.3266    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.5110   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  1
 27 28  1  0
  8 29  2  0
 29  3  1  0
 26  7  1  0
 26 10  1  0
 21 17  1  0
 25 17  1  0
 28 24  1  0
M  END
>  <canonical_smiles>  (238) 
COC1=C(O)C=C2C(NC3=C(C(OC)=O)C[C@]45CCO[C@H]4CCN6[C@]5([H])[C@@]23CC6)=C1

>  <name>  (238) 
Jerantinine F

>  <InChI>  (238) 
InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1

>  <rotatable bonds>  (238) 
2

>  <HBD>  (238) 
2

>  <HBA>  (238) 
7

>  <molwt>  (238) 
398.184171932

>  <pubchem cid>  (238) 
25112180

>  <species>  (238) 
T. corymbosa

>  <references>  (238) 
18778099

>  <activities>  (238) 
Cytotoxicity

$$$$

     RDKit          3D

 29 34  0  0  0  0  0  0  0  0999 V2000
   -4.7056   -0.1780   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -0.5306   -1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -0.3206   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4239    1.1142   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    1.8120    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    3.2536    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    3.9538    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    5.3505    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    3.8390    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    1.1501    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.2515    0.0423 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4436   -0.5019   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.5979   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -1.5046   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -0.2513   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.1371   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -1.3491   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    0.8129   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.8052    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.6912    0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -2.5642   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -0.6750   -1.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9471   -2.1976   -0.8774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -2.6688   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.6419    0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5389   -1.0009    0.9116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0141   -1.7359    0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -2.4655    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -1.2102    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
 11 22  1  0
 22 23  1  1
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  6
 23 28  1  0
 28 29  1  0
 22  3  1  0
 26  3  1  0
 20 10  1  0
 11 29  1  1
 19 12  1  0
 27 25  1  0
M  END
>  <canonical_smiles>  (239) 
CC[C@]12CC(C(OC)=O)=C3[C@]4(C5=CC(C(OC)=CC5=N3)=O)[C@@]1([H])N(C[C@H]6[C@@H]2O6)CC4

>  <name>  (239) 
Jerantinine G

>  <InChI>  (239) 
InChI=1S/C22H24N2O5/c1-4-21-9-11(19(26)28-3)17-22(5-6-24(20(21)22)10-16-18(21)29-16)12-7-14(25)15(27-2)8-13(12)23-17/h7-8,16,18,20H,4-6,9-10H2,1-3H3/t16-,18-,20-,21+,22-/m0/s1

>  <rotatable bonds>  (239) 
3

>  <HBD>  (239) 
0

>  <HBA>  (239) 
7

>  <molwt>  (239) 
396.16852186799997

>  <pubchem cid>  (239) 
102

>  <species>  (239) 
T. corymbosa

>  <references>  (239) 
18778099

>  <activities>  (239) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.6568    0.4037   -2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -0.6817   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -0.6435   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -1.7370   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -2.8590   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -1.6818   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -0.5753   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -0.2512    0.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1642    1.0850   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    1.6997    0.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5823    3.0318   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    4.1370    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    5.4597    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    3.2102   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.7497    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    0.7338   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -0.6366    0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3936   -0.8187    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.2827    2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -3.0407    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.5116   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -1.0340    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.2711   -0.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8084   -2.4322    0.7416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -2.0385    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   -0.5247    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    1.5024   -0.7256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    0.5267   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    0.4805   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  1  1
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  6
 21 22  1  0
 17 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
  9 27  2  0
 27 28  1  0
 28 29  2  0
 29  3  1  0
 28  7  1  0
 23  8  1  0
  8 26  1  1
 24 20  1  0
M  END
>  <canonical_smiles>  (240) 
COC1=C(O)C=C2[C@@]34C([C@](C(OC)=O)(O)C[C@@](CCC5)(CC)[C@]3([H])N5CC4)=NC2=C1

>  <name>  (240) 
Jerantinine H

>  <InChI>  (240) 
InChI=1S/C22H28N2O5/c1-4-20-6-5-8-24-9-7-21(18(20)24)13-10-15(25)16(28-2)11-14(13)23-17(21)22(27,12-20)19(26)29-3/h10-11,18,25,27H,4-9,12H2,1-3H3/t18-,20-,21-,22+/m0/s1

>  <rotatable bonds>  (240) 
3

>  <HBD>  (240) 
2

>  <HBA>  (240) 
7

>  <molwt>  (240) 
400.1998219960001

>  <pubchem cid>  (240) 
102508395

>  <species>  (240) 
T. corymbose

>  <references>  (240) 
19217125

>  <activities>  (240) 
Biological

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.3865   -2.4120   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -1.7571   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948   -1.8948   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -0.9338    0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4656    0.0372    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    1.3742    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    1.3382    0.9854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1535    0.1189    0.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7690   -0.0858    0.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1780   -1.4069    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -1.4523    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -0.6586   -0.3692 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4483   -0.6965    0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9892   -2.0742   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -1.9640    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -1.2434   -1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5390    0.2382   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.1026   -1.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6044    1.5791   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    1.6416   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    0.7925    0.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9490    0.9846    0.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2765    2.2255    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.4886    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    1.1675   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.1024    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    0.5913    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    1.1731   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -0.9694   -0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.2328    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    0.8261    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  6
 21 26  1  1
 17 27  1  0
 17 28  1  0
 16 29  1  1
 13 30  1  1
  7 31  1  1
  8  4  1  1
 24  7  1  0
 22  9  1  0
 21 12  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (241) 
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C

>  <name>  (241) 
Lupeol

>  <InChI>  (241) 
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1

>  <rotatable bonds>  (241) 
1

>  <HBD>  (241) 
1

>  <HBA>  (241) 
1

>  <molwt>  (241) 
426.38616621999995

>  <pubchem cid>  (241) 
259846

>  <species>  (241) 
T. catharinensis;T. contorta;T. inconspicua

>  <references>  (241) 
https://doi.org/10.1016/j.jab.2014.01.004;31274013;35052998;24660464

>  <activities>  (241) 
Anticolon cancer;Antiherpes;Antiherpetic;Antimicrobial;Antimycobacterial;Antioxidant;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -6.3197   -0.2927    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    0.8718    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530    1.7125    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    1.1242   -0.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5748    0.5855   -1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446   -0.7664   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.6234   -2.2257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7301   -0.3195   -0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1987    0.3277   -0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1442    1.0374    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.5250    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    0.1997    1.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5282    0.5103    0.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1491    1.7752    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    1.6283    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758    0.8159    1.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6768   -0.6677    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.4680    1.9652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5946   -1.8350    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -1.7205    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.7260   -0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5738   -1.0916   -0.2009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8159   -2.0478   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.7839   -2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.4242    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.0927   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -1.5469    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.0961   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    0.4965    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    0.8309    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    1.4987    1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    0.2796   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    0.2904   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.5927   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  1
 21 26  1  6
 17 27  1  0
 17 28  1  0
 16 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 13 33  1  6
  7 34  1  6
  8  4  1  6
 24  7  1  0
 22  9  1  0
 21 12  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (242) 
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C

>  <name>  (242) 
Lupeol acetate

>  <InChI>  (242) 
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1

>  <rotatable bonds>  (242) 
2

>  <HBD>  (242) 
0

>  <HBA>  (242) 
2

>  <molwt>  (242) 
468.3967309039999

>  <pubchem cid>  (242) 
92157

>  <species>  (242) 
T. catharinensis;T. cymosa

>  <references>  (242) 
28100218;24660464

>  <activities>  (242) 
Antioxidant;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.5348   -3.6981   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -2.7590    0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -1.4242    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -0.9113   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    0.3956   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.2275    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    0.7698    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -0.5587    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -1.0766    1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    1.6087    2.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    2.9677    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    0.9824   -1.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2534   -0.3596   -0.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8956    0.0301   -1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    1.2567   -1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    1.2468   -0.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5484    0.0562    0.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5940    0.9860    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.7947    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    0.2732   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.7299    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    0.0126    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -1.2024   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -1.6302   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.8883   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797   -1.9356   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.4461    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    1.6598    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 12  5  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 16 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 22 27  1  0
 27 28  1  0
  8  3  1  0
 19 12  1  0
 17 13  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (243) 
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC

>  <name>  (243) 
(-)-Medioresinol

>  <InChI>  (243) 
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1

>  <rotatable bonds>  (243) 
5

>  <HBD>  (243) 
2

>  <HBA>  (243) 
7

>  <molwt>  (243) 
388.152203108

>  <pubchem cid>  (243) 
181681

>  <species>  (243) 
T. bufalina

>  <references>  (243) 
30411487

>  <activities>  (243) 
Cytotoxicity

$$$$

     RDKit          3D

 27 32  0  0  0  0  0  0  0  0999 V2000
   -3.4634   -3.6492    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -2.8485    0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -1.5482    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -0.6787    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.9137   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.0947    0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -3.3764    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.7964   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -2.6117    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -2.0675   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.7602   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.0264   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.4854   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.0849   -0.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6268    1.4710    0.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9493    1.5079    0.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2961    3.0314    0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5918    3.2199   -0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    3.8105   -0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6753    2.5481   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    2.4141   -1.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.7040   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    0.5030   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.9370    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.8709    2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.7598   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -1.0582    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  1
 24 25  1  0
 16 26  1  0
  3 27  2  0
 13  8  1  0
 14  5  1  0
 26  4  1  0
 15 21  1  6
 14 23  1  6
 19 18  1  0
M  END
>  <canonical_smiles>  (244) 
COC(C3=C2N(C)C1=CC=CC=C1[C@@]52[C@]4([H])[C@]([C@H](O6)[C@H]6CN4CC5)(CC)C3)=O

>  <name>  (244) 
(-)-Mehranine

>  <InChI>  (244) 
InChI=1S/C22H26N2O3/c1-4-21-11-13(19(25)26-3)17-22(14-7-5-6-8-15(14)23(17)2)9-10-24(20(21)22)12-16-18(21)27-16/h5-8,16,18,20H,4,9-12H2,1-3H3/t16-,18-,20+,21-,22+/m1/s1

>  <rotatable bonds>  (244) 
2

>  <HBD>  (244) 
0

>  <HBA>  (244) 
5

>  <molwt>  (244) 
366.19434269199996

>  <pubchem cid>  (244) 
100927175

>  <species>  (244) 
T. divaricata

>  <references>  (244) 
34933610;17191876;37764440

>  <activities>  (244) 
Cytotoxicity

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -2.6872    0.6891   -2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    1.2576   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    2.3347   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    0.4726    0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2918    0.2675    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.0348    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -2.1270    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.9796    0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.7628   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.6978    0.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1400   -1.0058    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -2.1182    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -1.6523   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -3.0168   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -3.7201   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -3.0455   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -1.6784   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -0.9936   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    0.3977   -0.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    0.6219    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.6679    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.3696    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    3.0089    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    4.0060    0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    3.2338    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    4.5055    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  9  4  1  0
 22  4  1  0
 12  8  1  0
 20 10  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (245) 
CC(=O)[C@@]12CCCN3C1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC

>  <name>  (245) 
(+)-Minovincine

>  <InChI>  (245) 
InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,19,22H,5,8-12H2,1-2H3/t19?,20-,21-/m0/s1

>  <rotatable bonds>  (245) 
2

>  <HBD>  (245) 
1

>  <HBA>  (245) 
5

>  <molwt>  (245) 
352.1786926279999

>  <pubchem cid>  (245) 
15560550

>  <species>  (245) 
T. riedelii

>  <references>  (245) 
5639341

>  <activities>  (245) 


$$$$

     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.4474   -1.1605    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -0.0655   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    1.1327   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    1.2422   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.1272   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.0912    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -2.1608    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    0.2039   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    2.4466   -0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.1563   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.3724    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -1.4370    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -2.5264    0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.3206   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -0.3465   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    0.7746   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.9341   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    1.9754   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.8577   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    0.8808   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    3.0585   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -1.5459    0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -2.4509    0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 17 21  1  0
 15 22  1  0
 11 23  1  0
  6  1  1  0
 20 10  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (246) 
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

>  <name>  (246) 
Myricetin

>  <InChI>  (246) 
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

>  <rotatable bonds>  (246) 
1

>  <HBD>  (246) 
6

>  <HBA>  (246) 
8

>  <molwt>  (246) 
318.0375672799999

>  <pubchem cid>  (246) 
5281672

>  <species>  (246) 
T. pandacaqui

>  <references>  (246) 
https://doi.org/10.1177/1934578X20911488

>  <activities>  (246) 
Acetylcholinesterase inhibitory

$$$$

     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.2122   -9.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -8.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -6.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -5.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -5.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -5.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -6.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -8.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -9.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
 23  3  1  0
 15  7  1  0
 14  9  1  0
 20 18  1  0
 24 22  1  0
M  END
>  <canonical_smiles>  (247) 
CC[C@@]1(C[C@@](O)([H])C2=C(C3=CC=CC=C3N2C)CC4)CN4C[C@H]5[C@@H]1O5

>  <name>  (247) 
N(1)-methylvoafinine

>  <InChI>  (247) 
InChI=1S/C20H26N2O2/c1-3-20-10-16(23)18-14(13-6-4-5-7-15(13)21(18)2)8-9-22(12-20)11-17-19(20)24-17/h4-7,16-17,19,23H,3,8-12H2,1-2H3/t16-,17-,19-,20+/m0/s1

>  <rotatable bonds>  (247) 
1

>  <HBD>  (247) 
1

>  <HBA>  (247) 
4

>  <molwt>  (247) 
326.19942807199993

>  <pubchem cid>  (247) 
None

>  <species>  (247) 
T. divaricata

>  <references>  (247) 
12929658

>  <activities>  (247) 
Biological

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.3433    2.4408    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    1.1087    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    0.7139   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570    1.6050   -1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3617    2.0662   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    3.5099   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    3.8885    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    1.2119   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.2372    0.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6502   -0.8101    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    0.1761    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -0.0794    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.3704    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -2.3670    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -2.1341    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.4239    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.6192    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -1.6134    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    0.3732   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.7037   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -1.4506   -0.6601 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7465   -0.6451   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.7721   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -3.7159   -0.1704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11 16  1  0
  9 17  1  1
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 22  3  1  0
 16  8  1  0
 20  9  1  0
 15 10  1  0
 21 18  1  0
M  CHG  1  21   1
M  END
>  <canonical_smiles>  (248) 
C/C=C1[C@](C(C=O)=C2[C@@]3(C4=C(C=CC=C4)N2)CC5)([H])CC3[N+]5(C\1)CCl

>  <name>  (248) 
N4-Chloromethylnorfluorocurarine chloride

>  <InChI>  (248) 
InChI=1S/C20H21ClN2O/c1-2-13-10-23(12-21)8-7-20-16-5-3-4-6-17(16)22-19(20)15(11-24)14(13)9-18(20)23/h2-6,11,14,18H,7-10,12H2,1H3/p+1/b13-2-/t14-,18?,20+,23?/m0/s1

>  <rotatable bonds>  (248) 
2

>  <HBD>  (248) 
1

>  <HBA>  (248) 
2

>  <molwt>  (248) 
341.14151742409

>  <pubchem cid>  (248) 
None

>  <species>  (248) 
T. corymbosa

>  <references>  (248) 
25919190

>  <activities>  (248) 
Growth inhibitory

$$$$

     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
    6.8392   -8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -7.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082   -6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -5.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -6.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -3.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 10 14  1  6
 14 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 15  3  1  0
 11  4  1  0
 13  6  1  0
 22  7  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (249) 
C/C=C1[C@@]2([H])C[C@@]3([H])C4=C(C[C@@H]([C@H]2CO3)NC\1)C5=CC=CC=C5N4

>  <name>  (249) 
N(4)-Demethyltaberpsychine

>  <InChI>  (249) 
InChI=1S/C19H22N2O/c1-2-11-9-20-17-7-14-12-5-3-4-6-16(12)21-19(14)18-8-13(11)15(17)10-22-18/h2-6,13,15,17-18,20-21H,7-10H2,1H3/b11-2-/t13-,15+,17+,18+/m1/s1

>  <rotatable bonds>  (249) 
0

>  <HBD>  (249) 
2

>  <HBA>  (249) 
2

>  <molwt>  (249) 
294.173213324

>  <pubchem cid>  (249) 
None

>  <species>  (249) 
T. corymbosa

>  <references>  (249) 
19643450

>  <activities>  (249) 


$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.1794   -2.3014    0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -1.3268    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -1.3102    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -0.3907   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.5511   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.5764   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -0.3824   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.4176   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    0.5393   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.5486   -1.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    1.1413   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    1.7348   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    1.0673    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -0.3427    0.9484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5929   -1.1375    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -0.6256    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.8869    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.2586   -0.3977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3136   -1.1567   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.4858   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -2.3075    0.2037 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2788   -2.8064   -0.2413 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1288   -0.7261    2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -1.8303    2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -2.7069    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    3.1820   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    3.9174    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    5.2947   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    3.8472   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
  7  2  1  0
 18  4  1  0
 18 11  1  0
 21 17  1  0
 25 21  1  0
M  CHG  2  21   1  22  -1
M  END
>  <canonical_smiles>  (250) 
OC1=CC2=C(C=C1OC)NC3=C(C[C@@](CC)(C4[C@@]32CC[N+]54[O-])C=CC5[H])C(OC)=O

>  <name>  (250) 
N4 -Oxidejerantinine A

>  <InChI>  (250) 
InChI=1S/C22H26N2O5/c1-4-21-6-5-8-24(27)9-7-22(20(21)24)14-10-16(25)17(28-2)11-15(14)23-18(22)13(12-21)19(26)29-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20?,21-,22+,24?/m0/s1

>  <rotatable bonds>  (250) 
3

>  <HBD>  (250) 
2

>  <HBA>  (250) 
6

>  <molwt>  (250) 
398.1841719319999

>  <pubchem cid>  (250) 
None

>  <species>  (250) 
T.  bovina

>  <references>  (250) 
37336417

>  <activities>  (250) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.1460   -2.4660    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -1.4593    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -1.3958    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.4279   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.5408   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    0.5348   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -0.4773   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -0.5198   -0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160    0.4753   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    1.5639   -1.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    1.1460   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.7457   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    1.0984    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.3043    0.8473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6385   -1.0637    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580   -0.4728    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -0.8731    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.2540   -0.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3362   -1.1427   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.4770   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -2.2980    0.1970 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3581   -2.7850   -0.1011 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2927   -0.6977    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.6973    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -2.6780    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    3.2100   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    3.9554    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    5.3614   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    3.8580   -0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
  7  2  1  0
 18  4  1  0
 18 11  1  0
 21 17  1  0
 25 21  1  0
M  CHG  2  21   1  22  -1
M  END
>  <canonical_smiles>  (251) 
OC1=CC2=C(C=C1OC)NC3=C(C[C@@](CC)(C4[C@@]32CC[N+]54[O-])CCC5[H])C(OC)=O

>  <name>  (251) 
N4 -Oxidejerantinine E

>  <InChI>  (251) 
InChI=1S/C22H28N2O5/c1-4-21-6-5-8-24(27)9-7-22(20(21)24)14-10-16(25)17(28-2)11-15(14)23-18(22)13(12-21)19(26)29-3/h10-11,20,23,25H,4-9,12H2,1-3H3/t20?,21-,22+,24?/m0/s1

>  <rotatable bonds>  (251) 
3

>  <HBD>  (251) 
2

>  <HBA>  (251) 
6

>  <molwt>  (251) 
400.1998219959999

>  <pubchem cid>  (251) 
None

>  <species>  (251) 
T.  bovina

>  <references>  (251) 
37336417

>  <activities>  (251) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.5864  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8974   -6.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -6.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -7.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9  3  1  0
 13  5  1  0
  7 16  1  6
 24 15  1  0
 24 19  1  0
M  CHG  1   5   1
M  END
>  <canonical_smiles>  (252) 
C/C=C1C[N+]2(C)[C@H]3C[C@H]/1[C@H](CO)[C@@H]2CC4=C3N(C)C5=CC=CC=C45

>  <name>  (252) 
Nb-Methylaffinisine

>  <InChI>  (252) 
InChI=1S/C21H27N2O/c1-4-13-11-23(3)19-10-16-14-7-5-6-8-18(14)22(2)21(16)20(23)9-15(13)17(19)12-24/h4-8,15,17,19-20,24H,9-12H2,1-3H3/q+1/b13-4-/t15-,17+,19+,20+,23?/m1/s1

>  <rotatable bonds>  (252) 
1

>  <HBD>  (252) 
1

>  <HBA>  (252) 
2

>  <molwt>  (252) 
323.21178990409004

>  <pubchem cid>  (252) 
None

>  <species>  (252) 
T. contorta;T. laeta

>  <references>  (252) 
31274013;18797794

>  <activities>  (252) 
Acetylbutyrylcholinesterase inhibitory;Anticolon cancer

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.3625   -2.1462   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -1.0069   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -0.3705   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.7207   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.5556   -0.8772 N   0  0  1  0  0  4  0  0  0  0  0  0
   -0.2148    1.3626   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.9221   -1.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7680   -1.5282    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.8682    0.6510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7006    0.5448    1.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3576    0.3227    2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.1232    3.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    1.5806    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    2.8916    1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    3.9512    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    1.4197    0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.0172    0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6359   -0.1066    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -0.4265    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -0.8389   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.1220   -1.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -1.6051   -3.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.8892   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -0.4475    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.1122    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -0.2188    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282   -0.6511   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -0.9833   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 10 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9  3  1  0
 17  5  1  0
  7 20  1  1
 24 19  1  0
 28 23  1  0
M  CHG  1   5   1
M  END
>  <canonical_smiles>  (253) 
C/C=C1C[N@@+]2(C)[C@H]3C[C@@H]/1[C@@](CO)(C(OC)=O)[C@@H]2CC4=C3N(C)C5=C4C=CC=C5

>  <name>  (253) 
Nb-Methylvoachalotine

>  <InChI>  (253) 
InChI=1S/C23H29N2O3/c1-5-14-12-25(3)19-11-17(14)23(13-26,22(27)28-4)20(25)10-16-15-8-6-7-9-18(15)24(2)21(16)19/h5-9,17,19-20,26H,10-13H2,1-4H3/q+1/b14-5-/t17-,19-,20-,23+,25-/m0/s1

>  <rotatable bonds>  (253) 
2

>  <HBD>  (253) 
1

>  <HBA>  (253) 
4

>  <molwt>  (253) 
381.21726920809004

>  <pubchem cid>  (253) 
165416282

>  <species>  (253) 
T. laeta

>  <references>  (253) 
http://dx.doi.org/10.1590/S0103-50532001000300008;18797794

>  <activities>  (253) 
Acetylbutyrylcholinesterase inhibitory

$$$$

     RDKit          2D

 51 59  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063   -2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8552   -2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9159   -3.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0181   -3.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8576   -1.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4694   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -5.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598    1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    2.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    6.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487    5.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747    4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422    3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 27 26  1  1
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 31 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 35 41  1  1
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 13 51  1  0
 12  3  1  0
 51  5  1  0
 17  7  1  0
 20 16  1  0
 26 19  1  0
 43 27  1  0
 38 29  1  0
 50 42  1  0
 50 45  1  0
M  END
>  <canonical_smiles>  (254) 
CC[C@H]1C[C@@H]2C[C@]3(C(OC)=O)[C@@H]1[N@](CCC4=C3NC5=C4C=CC(OC)=C5[C@H]6C[C@@H]7[C@H](C(OC)=O)[C@@H](NC/C7=C\C)CC8=C6NC9=CC=CC=C89)C2

>  <name>  (254) 
N-Demethylconodurine

>  <InChI>  (254) 
InChI=1S/C42H50N4O5/c1-6-23-16-22-19-42(41(48)51-5)38-27(14-15-46(21-22)39(23)42)26-12-13-33(49-3)35(37(26)45-38)30-17-28-24(7-2)20-43-32(34(28)40(47)50-4)18-29-25-10-8-9-11-31(25)44-36(29)30/h7-13,22-23,28,30,32,34,39,43-45H,6,14-21H2,1-5H3/b24-7+/t22-,23+,28+,30-,32+,34+,39-,42-/m1/s1

>  <rotatable bonds>  (254) 
5

>  <HBD>  (254) 
3

>  <HBA>  (254) 
7

>  <molwt>  (254) 
690.3781207

>  <pubchem cid>  (254) 
5477057

>  <species>  (254) 
T. van heurkii

>  <references>  (254) 
7997477

>  <activities>  (254) 
Antibacterial;Antileishmanial

$$$$

     RDKit          3D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.9057    0.9041   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    0.2859    0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.6530    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.1170    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -1.6906   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.3101   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -2.1006    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.4055    0.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.1796    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    0.9020    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.0338   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    2.1266   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.0325   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -0.1346   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (255) 
CN(C)CCC1=CNC2=CC=CC=C21

>  <name>  (255) 
N,N-dimethyltryptamine

>  <InChI>  (255) 
InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

>  <rotatable bonds>  (255) 
3

>  <HBD>  (255) 
1

>  <HBA>  (255) 
1

>  <molwt>  (255) 
188.131348512

>  <pubchem cid>  (255) 
None

>  <species>  (255) 
T. alba;T. arborea

>  <references>  (255) 
27448833;27448833

>  <activities>  (255) 
Antiaddictive

$$$$

     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
    0.5864  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -6.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -7.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  6
 21 22  1  0
  8  3  1  0
 10  5  1  0
  6 13  1  6
 20 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (256) 
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)CO

>  <name>  (256) 
Normacusine B

>  <InChI>  (256) 
InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1

>  <rotatable bonds>  (256) 
1

>  <HBD>  (256) 
2

>  <HBA>  (256) 
2

>  <molwt>  (256) 
294.17321332399996

>  <pubchem cid>  (256) 
10469722

>  <species>  (256) 
T. chippii;T. laeta

>  <references>  (256) 
18797794;4031898

>  <activities>  (256) 
Acetylbutyrylcholinesterase inhibitory;Antimicrobial

$$$$

     RDKit          2D

 24 29  0  0  0  0  0  0  0  0999 V2000
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    0.5316   -5.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  7  5  1  1
  7  8  1  0
  8  9  1  6
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 12  4  1  0
 13  6  1  6
 16  8  1  0
 16 11  1  0
 18 15  1  0
 24 17  1  0
M  END
>  <canonical_smiles>  (257) 
C/C=C(C1)\[C@H](C2)[C@H]([C@H]3O)[C@H](C4)N1[C@@H]2[C@H](N5)[C@]43C6=C5C(OC)=CC=C6

>  <name>  (257) 
Norseredamine

>  <InChI>  (257) 
InChI=1S/C20H24N2O2/c1-3-10-9-22-13-7-11(10)16-14(22)8-20(19(16)23)12-5-4-6-15(24-2)17(12)21-18(13)20/h3-6,11,13-14,16,18-19,21,23H,7-9H2,1-2H3/b10-3-/t11-,13-,14-,16-,18-,19+,20+/m0/s1

>  <rotatable bonds>  (257) 
1

>  <HBD>  (257) 
2

>  <HBA>  (257) 
4

>  <molwt>  (257) 
324.183778008

>  <pubchem cid>  (257) 
5379001

>  <species>  (257) 
T. alba;T. arborea

>  <references>  (257) 
27448833;27448833

>  <activities>  (257) 
Antiaddictive

$$$$

     RDKit          3D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.1375    2.2574   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.9682   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    0.8396   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.3318   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.3537    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -1.2305    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.0950    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.0803   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.2195    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -1.3540   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
M  END
>  <canonical_smiles>  (258) 
CC1=CC=CC=C1C(C)C

>  <name>  (258) 
O-Cymene

>  <InChI>  (258) 
InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3

>  <rotatable bonds>  (258) 
1

>  <HBD>  (258) 
0

>  <HBA>  (258) 
0

>  <molwt>  (258) 
134.109550448

>  <pubchem cid>  (258) 
10703

>  <species>  (258) 
T. catharinensis

>  <references>  (258) 
22273350

>  <activities>  (258) 
Antioxidant

$$$$

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.9866    1.0471   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.5504    0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2228   -1.0184    0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8140   -0.9974    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.8452    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -2.2529   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.2439   -0.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6860    0.0293   -0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    0.9743   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8897    0.9874   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    1.8709   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    1.3887    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.2195    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.4427   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.4069   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.1192   -0.5633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3075    0.9298   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    0.3748    0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307    1.9372    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    1.7822    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.6924    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.4476   -0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5362   -1.6899    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.7465   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.7010   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    0.5706   -0.4927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8745    1.7984   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    0.7490    1.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8565   -0.8083    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032   -1.1708    1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -2.4153    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -1.5702    2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992   -0.0379    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    0.5245   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
  3 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 18  2  1  0
 22 16  1  0
 28 21  1  0
 34 26  1  0
 13  2  1  0
M  END
>  <canonical_smiles>  (259) 
C[C@]15[C@H]([C@@](C)(C)[C@H](OC(C)=O)CC5)CC[C@]2(C)[C@@H]1CC=C3[C@](C)2CC[C@]4(C)[C@H]3CC(C)(C)CC4

>  <name>  (259) 
Olean-12-en-3-yl acetate

>  <InChI>  (259) 
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26+,29+,30-,31+,32+/m0/s1

>  <rotatable bonds>  (259) 
1

>  <HBD>  (259) 
0

>  <HBA>  (259) 
2

>  <molwt>  (259) 
468.396730904

>  <pubchem cid>  (259) 
345510

>  <species>  (259) 
T. coronaria

>  <references>  (259) 
29310671

>  <activities>  (259) 
Antituberculosis;Cidal

$$$$

     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.8797    1.3720    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    0.0153    0.8183 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4577   -0.3041    2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.2315    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -0.9574    1.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8735   -0.4003   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.9868   -0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8629   -0.1027   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -0.0100   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.3348   -0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3052   -0.6008    0.8475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7362    0.2698    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    0.0546    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.1267    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.1424   -0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4518    0.7830   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    1.7123   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    0.9382   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9536   -0.3069    0.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0566   -1.4828   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -1.6722   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -0.5519   -1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    0.6721   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -2.9754   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320   -1.6024    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    1.8008    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    2.9266    1.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    1.2833    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.5178   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    1.7441    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -1.1951   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    0.9935   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135   -0.1962    0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 21 25  1  0
 18 26  1  1
 26 27  2  0
 26 28  1  0
 15 29  1  6
 10 30  1  1
  6 31  1  0
  6 32  1  0
  5 33  1  6
  7  2  1  0
 11  2  1  0
 15 10  1  0
 19 14  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (260) 
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O

>  <name>  (260) 
Oleanolic acid

>  <InChI>  (260) 
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

>  <rotatable bonds>  (260) 
1

>  <HBD>  (260) 
2

>  <HBA>  (260) 
2

>  <molwt>  (260) 
456.3603453959999

>  <pubchem cid>  (260) 
10494

>  <species>  (260) 
T. catharinensis

>  <references>  (260) 
24660464

>  <activities>  (260) 
Antioxidant

$$$$

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -5.3998    1.0416   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684    0.1934   -2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -1.0004   -2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -0.5152   -1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    0.3295   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -0.5247    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.7213    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -1.3576    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -0.5519    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    0.6394    2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    1.4185    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.7100    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.3829    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.3592    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    1.3180    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.4116   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -0.4998   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418    0.4049   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031    1.6455   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655   -0.2336    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
>  <canonical_smiles>  (261) 
CCCCCCCC/C=C\CCCCCCCC(=O)O

>  <name>  (261) 
Oleic acid

>  <InChI>  (261) 
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

>  <rotatable bonds>  (261) 
15

>  <HBD>  (261) 
1

>  <HBA>  (261) 
1

>  <molwt>  (261) 
282.255880328

>  <pubchem cid>  (261) 
445639

>  <species>  (261) 
T. catharinensis

>  <references>  (261) 
24660464

>  <activities>  (261) 
Antioxidant

$$$$

     RDKit          3D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -0.4746    1.1444   -2.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    0.5745   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    0.1261   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.2168   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -0.2340   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -0.7609   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.8469    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.4114    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.5078    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.0549    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    0.4837   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    0.8275   -1.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.5363    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.6967    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.3051    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.2433    2.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -0.4077    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -0.0104    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -1.4338    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  7 19  1  0
 11  2  1  0
  8  3  1  0
 18 10  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (262) 
CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C

>  <name>  (262) 
Olivacine

>  <InChI>  (262) 
InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3

>  <rotatable bonds>  (262) 
0

>  <HBD>  (262) 
1

>  <HBA>  (262) 
1

>  <molwt>  (262) 
246.115698448

>  <pubchem cid>  (262) 
96364

>  <species>  (262) 
T. laeta

>  <references>  (262) 
18797794

>  <activities>  (262) 
Acetylbutyrylcholinesterase inhibitory

$$$$

     RDKit          3D

 28 33  0  0  0  0  0  0  0  0999 V2000
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   -1.4234    0.9658   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -0.0122   -0.9205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0774   -0.7036   -1.7762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3575   -0.3595   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -1.8732   -0.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7130   -1.6627    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -2.1941   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -2.5804    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3723   -2.3389    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5678   -1.3215    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4586    1.3573    0.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0395    1.6504    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    3.0802    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    3.8320    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    5.2504    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    3.6957    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    0.7383    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11  8  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  1  0
 11  3  1  0
 28  3  1  0
  6  5  1  0
 12 10  1  0
 22 12  1  0
 20 13  1  0
M  END
>  <canonical_smiles>  (263) 
CC[C@@]12[C@H](O3)[C@H]3CN(CC4)[C@]1([H])C54C6=CC=C(OC)C=C6NC5=C(C(OC)=O)C2

>  <name>  (263) 
Pachysiphine

>  <InChI>  (263) 
InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16-,18-,20+,21-,22?/m1/s1

>  <rotatable bonds>  (263) 
3

>  <HBD>  (263) 
1

>  <HBA>  (263) 
6

>  <molwt>  (263) 
382.18925731199994

>  <pubchem cid>  (263) 
317834

>  <species>  (263) 
T. divaricata

>  <references>  (263) 
17191876

>  <activities>  (263) 
Cytotoxicity

$$$$

     RDKit          3D

 26 31  0  0  0  0  0  0  0  0999 V2000
   -3.5388    1.1889   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.8081   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -0.3922   -0.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6910    0.2509    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    1.3115    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1140    3.7234    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    5.0738    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    3.0945    1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6879   -0.5545    0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4232   -1.0212   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -2.4037   -0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -2.7315    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -1.5737    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.4349    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.6985   -0.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9135   -1.2275   -1.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8125   -1.4328    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    1.4512    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.4344   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.7724   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -1.8522   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -1.7759   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -0.5633   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.5374   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
 10 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 22 11  1  0
 12  3  1  0
 18  3  1  0
 19 17  1  0
 11 15  1  1
M  END
>  <canonical_smiles>  (264) 
CC[C@]34CC(C(OC)=O)=C([C@]62C3N(CC6)C[C@@H]5[C@H]4O5)NC1=C2C=CC=C1

>  <name>  (264) 
Pachysipine

>  <InChI>  (264) 
InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19?,20-,21+/m1/s1

>  <rotatable bonds>  (264) 
2

>  <HBD>  (264) 
1

>  <HBA>  (264) 
5

>  <molwt>  (264) 
352.178692628

>  <pubchem cid>  (264) 
317834

>  <species>  (264) 
T. bufalina

>  <references>  (264) 
31302343

>  <activities>  (264) 
Inhibitory

$$$$

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
    5.6832    1.6854    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    0.7405    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -0.5132    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -0.0410   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.2859   -1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -2.1971   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -1.4819   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -0.2384   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    0.4577   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -0.5605    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    0.1155    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    0.4438   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.1087   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    0.4359   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269    0.1264    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -0.6227    1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.5809    2.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
M  END
>  <canonical_smiles>  (265) 
CCCCCCCCCCCCCCC(=O)O

>  <name>  (265) 
palmitic acid

>  <InChI>  (265) 
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

>  <rotatable bonds>  (265) 
13

>  <HBD>  (265) 
1

>  <HBA>  (265) 
1

>  <molwt>  (265) 
242.2245802

>  <pubchem cid>  (265) 
985

>  <species>  (265) 
T. catharinensis

>  <references>  (265) 
24660464

>  <activities>  (265) 
Antioxidant

$$$$

     RDKit          3D

 26 31  0  0  0  0  0  0  0  0999 V2000
   -4.0401    2.5994    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    3.0790    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    2.0884   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1114    2.3893   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.1032   -1.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2472    1.4176    0.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0304    0.0473    0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6671   -0.1423    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    0.1886    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.9173    1.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.7825    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.0538   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -1.1758   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -1.0008   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -1.7303   -0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -0.9334   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -1.1392   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342   -0.2143    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    0.9247    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    1.1443    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    0.2049    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -2.4968   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -3.5600   -0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -2.5674   -0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -3.7722   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    1.7923   -1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  3 26  1  6
 11  3  1  0
 12  5  1  0
  6 10  1  1
 14  7  1  0
 21  7  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (266) 
CC[C@]1(C[C@H]2[C@@H]3[C@@]45CCN3C1C2C(=C4NC6=CC=CC=C56)C(=O)OC)O

>  <name>  (266) 
Pandine

>  <InChI>  (266) 
InChI=1S/C21H24N2O3/c1-3-20(25)10-11-14-15(19(24)26-2)16-21(8-9-23(17(11)21)18(14)20)12-6-4-5-7-13(12)22-16/h4-7,11,14,17-18,22,25H,3,8-10H2,1-2H3/t11-,14?,17-,18?,20-,21-/m1/s1

>  <rotatable bonds>  (266) 
2

>  <HBD>  (266) 
2

>  <HBA>  (266) 
5

>  <molwt>  (266) 
352.1786926279999

>  <pubchem cid>  (266) 
145740491

>  <species>  (266) 
T. bufalina

>  <references>  (266) 
31302343

>  <activities>  (266) 
Inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.3816    0.0311   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    0.6740   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -0.3118    0.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3938    0.4329    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    1.0285   -0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5265    1.8494    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    1.9209    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007    3.1745   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    3.1967   -0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    4.3750   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    4.2653    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6282    0.2883   -0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -1.1673   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -1.5547    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.3575    0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0370   -0.6329    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.6400    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -1.4352   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -0.2754   -0.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7700   -1.3396   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -2.9136    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -3.8482   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -3.4228   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -2.0799   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -1.0066    1.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 20 19  1  1
 19 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3 26  1  1
 21  3  1  0
 20  5  1  0
 16 12  1  0
 25 14  1  0
 20 16  1  0
M  END
>  <canonical_smiles>  (267) 
CC[C@]1(C[C@]2([H])CC(C(OC)=O)=C3NC4=C([C@]35CCN([C@]25[H])C1)C=CC=C4)O

>  <name>  (267) 
Pandoline

>  <InChI>  (267) 
InChI=1S/C21H26N2O3/c1-3-20(25)11-13-10-14(19(24)26-2)17-21(8-9-23(12-20)18(13)21)15-6-4-5-7-16(15)22-17/h4-7,13,18,22,25H,3,8-12H2,1-2H3/t13-,18+,20+,21+/m0/s1

>  <rotatable bonds>  (267) 
2

>  <HBD>  (267) 
2

>  <HBA>  (267) 
5

>  <molwt>  (267) 
354.19434269199996

>  <pubchem cid>  (267) 
21589059

>  <species>  (267) 
T. albiflora;T. bufalina

>  <references>  (267) 
31302343;17401839

>  <activities>  (267) 
Inhibitory

$$$$

     RDKit          2D

 54 65  0  0  0  0  0  0  0  0999 V2000
   -8.4687   -1.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8586   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6384    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5838   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -6.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -4.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -4.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -5.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -7.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -6.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -6.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -7.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -8.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -9.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -8.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -7.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -8.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321    0.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 20 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  1
 37 32  1  1
 37 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 28 46  2  0
 14 47  1  6
 47 48  1  0
 12 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
  3 53  1  0
 53 54  1  0
  9  2  1  0
 16  8  1  0
 16 11  1  0
 22 14  1  0
 15 19  1  1
 21 23  1  1
 46 24  1  0
 44 27  1  0
 37 29  1  0
 43 29  1  0
 36 34  1  0
 38 35  1  0
M  END
>  <canonical_smiles>  (268) 
OC1=C(C(OC)=C(C2=C1)NC3=C(C[C@@]4([C@@H]5[C@@]32CCN5[C@H]([C@H]6[C@@H]4O6)C7=CC=C8C([C@]9%10CCN(C[C@@H]%11[C@H]%12O%11)[C@H]9[C@]%12(CC)CCC%10N8C)=C7)CC)C(OC)=O)OC

>  <name>  (268) 
Pedunculine

>  <InChI>  (268) 
InChI=1S/C43H52N4O7/c1-7-40-12-11-28-42(13-15-46(38(40)42)20-27-35(40)53-27)23-17-21(9-10-25(23)45(28)3)30-33-36(54-33)41(8-2)19-22(37(49)52-6)34-43(14-16-47(30)39(41)43)24-18-26(48)31(50-4)32(51-5)29(24)44-34/h9-10,17-18,27-28,30,33,35-36,38-39,44,48H,7-8,11-16,19-20H2,1-6H3/t27-,28?,30+,33+,35-,36+,38+,39-,40-,41+,42+,43-/m1/s1

>  <rotatable bonds>  (268) 
6

>  <HBD>  (268) 
2

>  <HBA>  (268) 
11

>  <molwt>  (268) 
736.3836000040001

>  <pubchem cid>  (268) 
3083783

>  <species>  (268) 
T. divaricata

>  <references>  (268) 
30445827

>  <activities>  (268) 
Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.8873   -1.3251    1.2799 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1542   -2.0734    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -2.0328   -1.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2862   -0.9673   -1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.0262   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    0.4159   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.0530   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.5573    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648    1.5850    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    2.0262    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    1.4456    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.6309    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.7853   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    0.3512   -1.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6237    1.0783   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    0.2165   -0.4350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6398   -0.9225    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -1.1601    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -1.4423    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -1.1130    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.1101    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    2.5015    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    2.9100   -0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -1.0795   -0.7097 N   0  0  1  0  0  4  0  0  0  0  0  0
    1.9109   -1.5812   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -2.8898    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 16 21  1  1
 21 22  1  0
 22 23  2  0
 14 24  1  0
 24 25  1  6
  2 26  2  0
 24  3  1  0
 11  6  1  0
 13 12  1  0
 24 18  1  0
M  CHG  2   1  -1  24   1
M  END
>  <canonical_smiles>  (269) 
[O-]C([C@@]1([H])CC(C2=CC=CC=C2N3)=C3[C@](C[C@@](/C(C4)=C\C)([H])CC=O)([H])[N@+]14C)=O

>  <name>  (269) 
Penduliflorine A

>  <InChI>  (269) 
InChI=1S/C21H24N2O3/c1-3-13-12-23(2)18(10-14(13)8-9-24)20-16(11-19(23)21(25)26)15-6-4-5-7-17(15)22-20/h3-7,9,14,18-19,22H,8,10-12H2,1-2H3/b13-3-/t14-,18-,19-,23-/m1/s1

>  <rotatable bonds>  (269) 
3

>  <HBD>  (269) 
1

>  <HBA>  (269) 
3

>  <molwt>  (269) 
352.17869262799996

>  <pubchem cid>  (269) 
None

>  <species>  (269) 
T. penduliflora

>  <references>  (269) 
34029654

>  <activities>  (269) 
Inhibitory

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.8639    4.3912   -0.8178 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0696    3.2491   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    2.1071    0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6953    1.5273   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    0.1801   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -0.6426   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -0.5823   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225   -1.6343   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -2.7498   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -2.7920    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -1.7689    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.5908    0.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.4251    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    0.1458    0.9432 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3664   -1.0110    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.6983    1.1840 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7397    0.8464    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.4808   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    1.4195    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    0.7335    2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -1.1293    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -2.5372   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -3.0334   -1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    1.0567   -0.3574 N   0  0  2  0  0  4  0  0  0  0  0  0
    0.2566    0.3130   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    3.1444   -1.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 16 21  1  6
 21 22  1  0
 22 23  2  0
 14 24  1  0
 24 25  1  6
  2 26  2  0
 24  3  1  0
 11  6  1  0
 13 12  1  0
 24 18  1  0
M  CHG  2   1  -1  24   1
M  END
>  <canonical_smiles>  (270) 
[O-]C([C@@]1([H])CC(C2=CC=CC=C2N3)=C3[C@](C[C@@](/C(C4)=C\C)([H])CC=O)([H])[N@@+]14C)=O

>  <name>  (270) 
Penduliflorine B

>  <InChI>  (270) 
InChI=1S/C21H24N2O3/c1-3-13-12-23(2)18(10-14(13)8-9-24)20-16(11-19(23)21(25)26)15-6-4-5-7-17(15)22-20/h3-7,9,14,18-19,22H,8,10-12H2,1-2H3/b13-3-/t14-,18-,19-,23+/m1/s1

>  <rotatable bonds>  (270) 
3

>  <HBD>  (270) 
1

>  <HBA>  (270) 
3

>  <molwt>  (270) 
352.17869262799996

>  <pubchem cid>  (270) 
None

>  <species>  (270) 
T. penduliflora

>  <references>  (270) 
34029654

>  <activities>  (270) 
Inhibitory

$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6991    0.2300    1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.8774    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -0.5548    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -1.2880   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.9442   -0.1998 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0694    1.7903    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    1.4186   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    0.2107   -0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    0.0046   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    2.4162   -1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.0393    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -0.5082    0.9843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1451   -0.6431   -0.5985 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5802   -2.0480   -0.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3604   -2.3826   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -3.5838   -2.5809 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2067   -1.6299   -2.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.4321   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.0779    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.4071    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    0.2407    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    0.1653   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    0.9748    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    1.8388    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    1.9066    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.1056    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.9913    1.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  5 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 15 17  2  0
 14 18  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 21  1  0
 27 19  1  0
 20 18  1  0
 13  4  1  0
M  CHG  2  13   1  16  -1
M  END
>  <canonical_smiles>  (271) 
C/C=C(C4)\[C@@](CC(OC)=O)([H])C[C@@]([NH+]4[C@@]([C@@]([O-])=O)([H])C3)([H])C2=C3C1=CC=CC=C1N2

>  <name>  (271) 
Penduliflorine C

>  <InChI>  (271) 
InChI=1S/C21H24N2O4/c1-3-12-11-23-17(8-13(12)9-19(24)27-2)20-15(10-18(23)21(25)26)14-6-4-5-7-16(14)22-20/h3-7,13,17-18,22H,8-11H2,1-2H3,(H,25,26)/b12-3-/t13-,17-,18-/m0/s1

>  <rotatable bonds>  (271) 
3

>  <HBD>  (271) 
2

>  <HBA>  (271) 
4

>  <molwt>  (271) 
368.173607248

>  <pubchem cid>  (271) 
None

>  <species>  (271) 
T. penduliflora

>  <references>  (271) 
34029654

>  <activities>  (271) 
Inhibitory

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.5878    0.3474   -1.9092 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2579    0.1719   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    1.5833   -1.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9673    1.9928   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.7391    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.1138    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.0957    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.1406    2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -2.1702    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -2.1373    2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -1.1394    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.8736    1.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.2491    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    1.2134    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5811    0.1215   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    0.9546   -1.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7586    0.1706   -2.4994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2464   -0.0612   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -1.3182   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -1.9501   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    0.1815   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    0.3209    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -0.2864    0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252   -0.2309    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.9349    1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    1.1246   -1.3430 N   0  0  1  0  0  4  0  0  0  0  0  0
    0.6489    2.2868   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.8751   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  1
 19 20  1  0
 16 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 14 26  1  0
 26 27  1  6
  2 28  2  0
 26  3  1  0
 11  6  1  0
 13 12  1  0
 26 18  1  0
M  CHG  2   1  -1  26   1
M  END
>  <canonical_smiles>  (272) 
[O-]C([C@@]1([H])CC(C2=CC=CC=C2N3)=C3[C@@H](C[C@@]([C@H](C4)CC)([H])CC(OC)=O)[N@+]14C)=O

>  <name>  (272) 
Penduliflorine D

>  <InChI>  (272) 
InChI=1S/C22H28N2O4/c1-4-13-12-24(2)18(9-14(13)10-20(25)28-3)21-16(11-19(24)22(26)27)15-7-5-6-8-17(15)23-21/h5-8,13-14,18-19,23H,4,9-12H2,1-3H3/t13-,14-,18+,19+,24+/m0/s1

>  <rotatable bonds>  (272) 
4

>  <HBD>  (272) 
1

>  <HBA>  (272) 
4

>  <molwt>  (272) 
384.20490737599994

>  <pubchem cid>  (272) 
None

>  <species>  (272) 
T. penduliflora

>  <references>  (272) 
34029654

>  <activities>  (272) 
Inhibitory

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.3449    1.3451    3.1988 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3861    0.2547    3.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.6952    1.9555 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0781    0.0068    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.0866    0.9132 N   0  0  1  0  0  4  0  0  0  0  0  0
    0.3103    1.3079    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.9813   -0.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9778   -0.2569   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -1.5072   -1.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3037   -0.8299   -1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.2639   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    1.2330   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307    2.2906    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149    0.4469   -1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -1.5558    0.6605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6198   -1.3186    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -2.5253    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.0920    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -0.4884   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -0.0504    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    0.3391   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    0.8666   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109    1.1412   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.8905   -2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    0.3600   -2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.1028   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.4143   -1.9551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -0.2204    4.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  9 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  2 28  2  0
 26 21  1  0
 27 19  1  0
 20  4  1  0
 18  5  1  0
M  CHG  2   1  -1   5   1
M  END
>  <canonical_smiles>  (273) 
[O-][C@]([C@H](C3)[N@@+]4(C)[C@@H](C[C@H](CC(OC)=O)[C@H](CC)C4)C2=C3C1=CC=CC=C1N2)=O

>  <name>  (273) 
Penduliflorine E

>  <InChI>  (273) 
InChI=1S/C22H28N2O4/c1-4-13-12-24(2)18(9-14(13)10-20(25)28-3)21-16(11-19(24)22(26)27)15-7-5-6-8-17(15)23-21/h5-8,13-14,18-19,23H,4,9-12H2,1-3H3/t13-,14-,18+,19+,24-/m1/s1

>  <rotatable bonds>  (273) 
4

>  <HBD>  (273) 
1

>  <HBA>  (273) 
4

>  <molwt>  (273) 
384.204907376

>  <pubchem cid>  (273) 
None

>  <species>  (273) 
T. penduliflora

>  <references>  (273) 
34029654

>  <activities>  (273) 
Inhibitory

$$$$

     RDKit          2D

 26 31  0  0  0  0  0  0  0  0999 V2000
   -3.0542   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -7.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -5.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -6.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -8.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864  -10.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  1
 25 26  2  0
  7  2  1  0
  9  4  1  0
  6 13  1  6
  8 12  1  6
 11 20  1  6
 20 15  1  0
M  END
>  <canonical_smiles>  (274) 
C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O

>  <name>  (274) 
Perakine

>  <InChI>  (274) 
InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1

>  <rotatable bonds>  (274) 
2

>  <HBD>  (274) 
0

>  <HBA>  (274) 
5

>  <molwt>  (274) 
350.1630425639999

>  <pubchem cid>  (274) 
453213

>  <species>  (274) 
T. inconspicua

>  <references>  (274) 
31305139;31305139

>  <activities>  (274) 
Cytotoxicity

$$$$

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.9758    2.5093   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.1021   -0.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1845    0.2784   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.1382   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -2.0679   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.4635   -1.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8524   -2.6441   -2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -2.2345    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -1.8513    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.3999    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.2773    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -0.3799    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    0.4934    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912    0.3208    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    1.7620    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.7066   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.7902   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    1.8994    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.7045    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011    0.9452    2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -0.6099    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
>  <canonical_smiles>  (275) 
C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C

>  <name>  (275) 
Phytol

>  <InChI>  (275) 
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

>  <rotatable bonds>  (275) 
13

>  <HBD>  (275) 
1

>  <HBA>  (275) 
1

>  <molwt>  (275) 
296.3079159

>  <pubchem cid>  (275) 
5280435

>  <species>  (275) 
T. catharinensis;T. coronaria

>  <references>  (275) 
24660464;29310671;22273350

>  <activities>  (275) 
Antioxidant;Antituberculosis;Cidal

$$$$

     RDKit          3D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -0.0492   -3.7806    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -2.7415    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -2.5222    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -1.4583   -0.8192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0077   -1.3293   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -1.3468   -1.8184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7182   -0.0997   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -0.5875   -0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    1.0915   -1.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    2.0635   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    3.3963   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    4.1438    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    3.4885    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    2.1712    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.4544    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    0.0053    0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5976   -0.1137   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.9688   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    2.2990   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    3.3258   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.7032   -2.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -0.0249    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    0.0681    1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -0.7601    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -0.3957    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -1.8572    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -0.8253    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -1.6970    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.3671   -0.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -3.2724   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 16 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 17  4  1  0
 29  6  1  0
 16  7  1  0
 28  8  1  0
 15 10  1  0
M  END
>  <canonical_smiles>  (276) 
C/C=C1[C@@]2([H])C[C@@H]3C4(O5)NC6=CC=CC=C6[C@@]4(C2(C(OC)=O)COC(C)=O)CC5N3C/1

>  <name>  (276) 
Picraline

>  <InChI>  (276) 
InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3/b14-4+/t16-,18-,19?,21?,22-,23?/m1/s1

>  <rotatable bonds>  (276) 
3

>  <HBD>  (276) 
1

>  <HBA>  (276) 
7

>  <molwt>  (276) 
410.18417193199997

>  <pubchem cid>  (276) 
85074732

>  <species>  (276) 
T. chippii

>  <references>  (276) 
4031898

>  <activities>  (276) 
Antimicrobial

$$$$

     RDKit          2D

 25 30  0  0  0  0  0  0  0  0999 V2000
   -5.3391   -6.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -7.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -5.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -3.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3812   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -0.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -4.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 15 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8  3  1  1
 17  5  1  0
 15  6  1  0
 25 14  1  0
 14 18  1  6
 25 20  1  0
M  END
>  <canonical_smiles>  (277) 
C/C=C1CN2C3C[C@@H]/1[C@H](C(OC)=O)[C@]45[C@@]3(O[C@H]2C5)NC6=CC=CC=C64

>  <name>  (277) 
Picrinine

>  <InChI>  (277) 
InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15?,16-,17+,19+,20+/m0/s1

>  <rotatable bonds>  (277) 
1

>  <HBD>  (277) 
1

>  <HBA>  (277) 
5

>  <molwt>  (277) 
338.163042564

>  <pubchem cid>  (277) 
6738085

>  <species>  (277) 
T. divaricata

>  <references>  (277) 
23944995

>  <activities>  (277) 
Cytotoxicity

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.8710    0.0902   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.7802   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.1675   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    1.8258   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    2.8829   -0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    3.1172   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    2.3393   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.9552    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    0.9462    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    2.3244    1.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0031    2.0153    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    0.9110    1.0477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0060   -0.4586    1.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3387   -0.1561    0.8317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -1.0683    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -2.4271    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -3.0783   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -2.3269   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.9536   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -0.3524   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -1.4736    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -1.6198   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -2.2634    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -3.1770   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  1  0
 12  3  1  6
 10  5  1  0
 20  8  1  0
 14  9  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (278) 
C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC

>  <name>  (278) 
Pleiocarpamine

>  <InChI>  (278) 
InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1

>  <rotatable bonds>  (278) 
1

>  <HBD>  (278) 
0

>  <HBA>  (278) 
4

>  <molwt>  (278) 
322.16812794399993

>  <pubchem cid>  (278) 
5385014

>  <species>  (278) 
T. chippii;T. contorta

>  <references>  (278) 
28950224;4031898

>  <activities>  (278) 
Antimicrobial;Chemopreventive;Inhibitory

$$$$

     RDKit          3D

 29 34  0  0  0  0  0  0  0  0999 V2000
   -0.8533    4.0581   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    3.3071   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    2.0288   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    1.4082   -0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    1.3603    1.1916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1618    1.6527    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.5286    1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2656    0.7134    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    0.7329    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -0.3652    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.1830   -0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.7531    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5924   -0.2950   -0.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3653   -0.1630    0.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0021   -0.8601    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.0874    2.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -0.6710    0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -1.5677   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -2.5552   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -3.3500   -2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -3.1459   -2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -2.1817   -2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -1.3725   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -0.4033    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.9589    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    0.4783    1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    0.7337    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.8234   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0877   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 13 28  1  6
 28 29  1  0
 14  5  1  0
 12  7  1  0
 16  7  1  0
 29 11  1  0
 23 13  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (279) 
COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4

>  <name>  (279) 
Pleiocarpine

>  <InChI>  (279) 
InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,21+,22+,23+/m0/s1

>  <rotatable bonds>  (279) 
1

>  <HBD>  (279) 
0

>  <HBA>  (279) 
5

>  <molwt>  (279) 
396.20490737599994

>  <pubchem cid>  (279) 
101650372

>  <species>  (279) 
T. contorta

>  <references>  (279) 
28950224

>  <activities>  (279) 
Chemopreventive;Inhibitory

$$$$

     RDKit          3D

 24 29  0  0  0  0  0  0  0  0999 V2000
   -1.0064    2.4437    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.6127    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.2224    0.5888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2602   -0.1535   -0.9276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4744   -1.6680   -0.7141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -2.0179   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.3173   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -1.8554   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.7120    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -1.2107    1.3567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3218    0.0890    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    0.4199   -0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4962    0.4890   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -0.7913   -2.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    1.7417   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.2591    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.6360   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -0.2067   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.6853   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.0059   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    1.1606    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    1.6616    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.9477    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.2010    0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  3  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 15  2  1  0
 12  4  1  0
 10  6  1  0
 17  8  1  0
 24 16  1  0
 23 22  2  0
M  END
>  <canonical_smiles>  (280) 
O=C1[C@]([C@@]2([H])N(C3)CC4)(C[C@@]3([H])C[C@@]2(CC)O1)C5=C4C(C=CC=C6)=C6N5

>  <name>  (280) 
Polyneurine A

>  <InChI>  (280) 
InChI=1S/C20H22N2O2/c1-2-19-9-12-10-20(18(23)24-19)16-14(7-8-22(11-12)17(19)20)13-5-3-4-6-15(13)21-16/h3-6,12,17,21H,2,7-11H2,1H3/t12-,17+,19-,20-/m1/s1

>  <rotatable bonds>  (280) 
1

>  <HBD>  (280) 
1

>  <HBA>  (280) 
3

>  <molwt>  (280) 
322.16812794400005

>  <pubchem cid>  (280) 
None

>  <species>  (280) 
T. polyneura

>  <references>  (280) 
36646163

>  <activities>  (280) 
Cytotoxicity

$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.2943   -2.6059   -0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.9181   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.4113   -0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6838   -0.1079    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.1247   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    0.2443   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    0.4110   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    0.8050    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    1.0413    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    0.8861    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    0.4916    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.2626    1.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -0.4627   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    0.3072   -2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    1.0167   -1.8728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.0537   -1.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3483    1.3488   -0.9390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4464    0.6625   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.7808    0.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5746   -0.2092    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -0.6302    1.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -1.7596    2.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    1.9908    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4212    3.1991    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    2.8552   -0.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -2.5852   -0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -3.9804   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 19 21  1  1
 21 22  1  0
 17 23  1  0
 23 24  1  1
 23 25  1  0
  2 26  1  0
 26 27  1  0
 16  3  1  0
 20  3  1  0
 12  4  1  0
 11  6  1  0
M  END
>  <canonical_smiles>  (281) 
O=C([C@@]12C3=C(C4=CC=CC=C4N3)CCN[C@]1([H])[C@](C[C@@H](C2)CO)([H])[C@H](C)O)OC

>  <name>  (281) 
Polyneurine B

>  <InChI>  (281) 
InChI=1S/C21H28N2O4/c1-12(25)16-9-13(11-24)10-21(20(26)27-2)18(16)22-8-7-15-14-5-3-4-6-17(14)23-19(15)21/h3-6,12-13,16,18,22-25H,7-11H2,1-2H3/t12-,13-,16-,18+,21+/m0/s1

>  <rotatable bonds>  (281) 
3

>  <HBD>  (281) 
4

>  <HBA>  (281) 
5

>  <molwt>  (281) 
372.2049073759999

>  <pubchem cid>  (281) 
None

>  <species>  (281) 
T. polyneura

>  <references>  (281) 
36646163

>  <activities>  (281) 
Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.8881   -2.8506    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -2.3003   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -3.2529   -0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -4.6047   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -0.8562   -0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1028   -0.1691    0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4032    1.1512    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    1.1744   -0.9769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9131    2.2974   -1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    3.4606   -1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    2.1143    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.2118   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -0.2786   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -0.0868   -2.0173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7305   -1.1638   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.0642    0.4650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5972    0.1680    0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9962    0.3016    2.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -0.9385    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -0.3344   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    0.9652   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.0648    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    2.1523    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    1.9403    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212    0.6374    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -0.4446    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.2365    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -1.0579    0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  6
  9 10  1  0
  7 11  1  0
 11 12  1  0
  5 13  1  0
 14 13  1  1
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  1
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 27  2  0
 27 28  1  0
 16  6  1  0
 14  8  1  0
 21 12  1  0
 28 20  1  0
 27 26  1  0
M  END
>  <canonical_smiles>  (282) 
O=C(OC)[C@]([C@@]1([H])N([C@@]2([H])CO)CC3)(C[C@@]2([H])C[C@]1([H])[C@H](O)C)C4=C3C(C=CC=C5)=C5N4

>  <name>  (282) 
Polyneurine C

>  <InChI>  (282) 
InChI=1S/C22H28N2O4/c1-12(26)16-9-13-10-22(21(27)28-2)19-15(14-5-3-4-6-17(14)23-19)7-8-24(20(16)22)18(13)11-25/h3-6,12-13,16,18,20,23,25-26H,7-11H2,1-2H3/t12-,13-,16-,18+,20+,22-/m1/s1

>  <rotatable bonds>  (282) 
3

>  <HBD>  (282) 
3

>  <HBA>  (282) 
5

>  <molwt>  (282) 
384.204907376

>  <pubchem cid>  (282) 
None

>  <species>  (282) 
T. polyneura

>  <references>  (282) 
36646163

>  <activities>  (282) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.6282    2.9155   -1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    2.2319   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    2.7648    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    4.0522    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    0.8673   -0.5673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6658    0.8256    0.8272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4153   -0.4282    0.5100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -0.3425   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4026   -1.8020   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -1.9023   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -1.7686   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -1.5872    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -2.2713   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    0.2565   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    0.5222   -1.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0734    1.9406   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    2.0549    0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1299    1.3502    1.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4659    1.2931    2.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    2.8036    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -0.0412   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -1.4021    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -1.8919    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -3.1587    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -3.3874    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792   -2.3186    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -1.0524    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -0.8117    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.2875   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
  5 14  1  0
 15 14  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  1
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 28  2  0
 28 29  1  0
 17  6  1  0
 15  8  1  0
 22 13  1  0
 29 21  1  0
 28 27  1  0
M  END
>  <canonical_smiles>  (283) 
O=C(OC)[C@]([C@@]1([H])N([C@@]2([H])CC=O)CC3)(C[C@@]2([H])C[C@]1([H])[C@H](O)C)C4=C3C(C=CC=C5)=C5N4

>  <name>  (283) 
Polyneurine D

>  <InChI>  (283) 
InChI=1S/C23H28N2O4/c1-13(27)17-11-14-12-23(22(28)29-2)20-16(15-5-3-4-6-18(15)24-20)7-9-25(21(17)23)19(14)8-10-26/h3-6,10,13-14,17,19,21,24,27H,7-9,11-12H2,1-2H3/t13-,14-,17-,19+,21+,23-/m1/s1

>  <rotatable bonds>  (283) 
4

>  <HBD>  (283) 
2

>  <HBA>  (283) 
5

>  <molwt>  (283) 
396.204907376

>  <pubchem cid>  (283) 
None

>  <species>  (283) 
T. polyneura

>  <references>  (283) 
36646163

>  <activities>  (283) 
Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.7959   -3.2240   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.3065   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.5228    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -3.6819    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.0129   -0.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7541   -0.7595    1.1002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7181    0.2696    0.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -0.2737   -0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1956    0.9955   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    2.0613   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    3.2010   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    1.5265    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    2.1999    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.6992   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.2451   -1.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9475   -2.4669   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -2.1953    1.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0476   -1.6521    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -2.8395    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.0309   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    1.3782    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    1.9915    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    3.2723    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    3.5333    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    2.4807    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    1.1884    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    0.9573    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.2071   -0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
  5 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 27  2  0
 27 28  1  0
 17  6  1  0
 15  8  1  0
 21 13  1  0
 28 20  1  0
 27 26  1  0
M  END
>  <canonical_smiles>  (284) 
O=C(OC)[C@]([C@@]1([H])N([C@@]2([H])CC=O)CC3)(C[C@@]2([H])C[C@]1([H])C([H])C)C4=C3C(C=CC=C5)=C5N4

>  <name>  (284) 
Polyneurine E

>  <InChI>  (284) 
InChI=1S/C23H28N2O3/c1-3-14-12-15-13-23(22(27)28-2)20-17(16-6-4-5-7-18(16)24-20)8-10-25(21(14)23)19(15)9-11-26/h4-7,11,14-15,19,21,24H,3,8-10,12-13H2,1-2H3/t14-,15+,19-,21-,23+/m0/s1

>  <rotatable bonds>  (284) 
4

>  <HBD>  (284) 
1

>  <HBA>  (284) 
4

>  <molwt>  (284) 
380.209992756

>  <pubchem cid>  (284) 
None

>  <species>  (284) 
T. polyneura

>  <references>  (284) 
36646163

>  <activities>  (284) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -1.3266    2.3073    1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    1.7916    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.6081   -0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    4.0242   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    0.3314    0.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3854    0.1501   -0.7863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1656   -1.3568   -0.7613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -2.2322    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -3.4219    0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -1.8924   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.2707   -1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.3390    1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -1.5447    1.3814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4318   -0.8767    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.4649   -0.1450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6768    0.3766   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.4763   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.7152   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.0041    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.6390   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.6527   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -1.1539   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -1.0131   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -0.3614    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.1341    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    0.0014    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.3772    1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 21 26  2  0
 26 27  1  0
 15  6  1  0
 13  8  1  0
 20 11  1  0
 27 19  1  0
 26 25  1  0
M  END
>  <canonical_smiles>  (285) 
O=C(OC)[C@]([C@@]1([H])N(C2=O)CC3)(C[C@@]2([H])C[C@]1([H])CCO)C4=C3C(C=CC=C5)=C5N4

>  <name>  (285) 
Polyneurine F

>  <InChI>  (285) 
InChI=1S/C21H24N2O4/c1-27-20(26)21-11-13-10-12(7-9-24)18(21)23(19(13)25)8-6-15-14-4-2-3-5-16(14)22-17(15)21/h2-5,12-13,18,22,24H,6-11H2,1H3/t12-,13+,18-,21+/m0/s1

>  <rotatable bonds>  (285) 
3

>  <HBD>  (285) 
2

>  <HBA>  (285) 
4

>  <molwt>  (285) 
368.173607248

>  <pubchem cid>  (285) 
None

>  <species>  (285) 
T. polyneura

>  <references>  (285) 
36646163

>  <activities>  (285) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -1.2217    2.5257    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.8335    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    2.4170   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    3.7984   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    0.3517    0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2226   -0.0980   -0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9913   -1.6142   -0.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -2.0862    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -1.9637   -1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -1.2081   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.0993    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -1.5731    1.6923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9029   -1.2944    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    0.0925    0.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6754   -0.2988   -1.2981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1186    0.8443   -2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.6484   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420    1.0185   -1.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    0.0200    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -0.6315   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.6610   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.1627   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -1.0083    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -0.3580    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    0.1297    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.0071    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.3844    1.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 12 11  1  6
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 21 26  2  0
 26 27  1  0
 14  6  1  0
 12  8  1  0
 20 10  1  0
 27 19  1  0
 26 25  1  0
M  END
>  <canonical_smiles>  (286) 
O=C(OC)[C@]([C@@]1([H])N(C2)CC3)(C[C@@]2([H])C[C@]1([H])[C@]([H])(O)CO)C4=C3C(C=CC=C5)=C5N4

>  <name>  (286) 
Polyneurine G

>  <InChI>  (286) 
InChI=1S/C21H26N2O4/c1-27-20(26)21-9-12-8-15(17(25)11-24)19(21)23(10-12)7-6-14-13-4-2-3-5-16(13)22-18(14)21/h2-5,12,15,17,19,22,24-25H,6-11H2,1H3/t12-,15-,17-,19+,21-/m1/s1

>  <rotatable bonds>  (286) 
3

>  <HBD>  (286) 
3

>  <HBA>  (286) 
5

>  <molwt>  (286) 
370.189257312

>  <pubchem cid>  (286) 
None

>  <species>  (286) 
T. polyneura

>  <references>  (286) 
36646163

>  <activities>  (286) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -1.4426    2.6296   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.0938    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    2.9774    1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    4.3721    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.6505    0.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7068    0.1925    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    0.1593    1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.2962    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.5604   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -1.0172   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -1.2139   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.9483    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -0.4979    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.2536   -1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5026    0.7940   -1.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.4911   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -1.6124   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.3673   -0.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -1.7817    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.1527   -0.6448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0432    0.3230    0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1144    0.0347   -0.9426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3439    0.1710   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -1.5867   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -1.0159    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.2064    1.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1263    0.2984    1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 18  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 21 25  1  1
 26 25  1  6
 26 27  1  0
 20  5  1  0
 27  5  1  0
 14  6  1  0
 13  8  1  0
 26 19  1  0
M  END
>  <canonical_smiles>  (287) 
O=C(OC)[C@]12C3=NC4=C(C=CC=C4)[C@@]3(O)CCN(C5)[C@@]1([H])[C@]([C@H](O)C)([H])C[C@]5([H])C2

>  <name>  (287) 
Polyneurine H

>  <InChI>  (287) 
InChI=1S/C21H26N2O4/c1-12(24)14-9-13-10-20(19(25)27-2)17(14)23(11-13)8-7-21(26)15-5-3-4-6-16(15)22-18(20)21/h3-6,12-14,17,24,26H,7-11H2,1-2H3/t12-,13-,14-,17+,20+,21+/m1/s1

>  <rotatable bonds>  (287) 
2

>  <HBD>  (287) 
2

>  <HBA>  (287) 
6

>  <molwt>  (287) 
370.189257312

>  <pubchem cid>  (287) 
None

>  <species>  (287) 
T. polyneura

>  <references>  (287) 
36646163

>  <activities>  (287) 
Cytotoxicity

$$$$

     RDKit          3D

 54 61  0  0  0  0  0  0  0  0999 V2000
   -5.7594    1.5135    4.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041    1.6315    3.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184    2.6673    2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260    3.0280    1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198    2.0957    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.5619    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    2.2182    2.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0504    1.2735    2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    0.5549    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.1316    1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -0.6741    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -1.1243   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.7118   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.1127    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    0.6710    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914    0.2475   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0409    0.7549   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713    1.6750   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8875    2.1453   -0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1316    1.6518   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6739    0.3233   -2.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4726   -0.8354   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -0.6652   -1.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758   -2.0515   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -1.9091   -0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -2.5510   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -1.0920    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -1.4797    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -2.2529    2.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.6831    2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -2.3791    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -1.6536    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -1.2158    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -0.4701   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -1.1120   -1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -1.3074   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    0.1826    0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1353    0.3396   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    1.3018   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669    1.6348   -2.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    0.9617   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997   -0.0142   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -0.3256   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   -1.3745   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224   -1.6078    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -0.3236    1.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    0.6268    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -0.5169   -2.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481   -0.1307   -3.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    1.0491   -3.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    2.6323   -3.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    3.2233   -3.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -2.5310    3.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -3.2168    4.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 32 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 40 51  1  0
 51 52  1  0
 29 53  1  0
 53 54  1  0
  7  2  1  0
 18  5  1  0
 15  6  1  0
 14  9  1  0
 33 28  1  0
 46 37  1  0
 43 38  1  0
 50 41  1  0
M  END
>  <canonical_smiles>  (288) 
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)C[C@@H]6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC

>  <name>  (288) 
Przewalskine

>  <InChI>  (288) 
InChI=1S/C42H48N2O10/c1-43-14-12-24-27(20-33(47-5)39-38(24)52-21-53-39)28(43)16-22-10-11-30(45-3)40(36(22)48-6)54-32-18-23-17-29-34-25(13-15-44(29)2)37(49-7)42(51-9)41(50-8)35(34)26(23)19-31(32)46-4/h10-11,18-20,28-29H,12-17,21H2,1-9H3/t28-,29+/m1/s1

>  <rotatable bonds>  (288) 
11

>  <HBD>  (288) 
0

>  <HBA>  (288) 
12

>  <molwt>  (288) 
740.330895736

>  <pubchem cid>  (288) 
101937316

>  <species>  (288) 
T. bufalina

>  <references>  (288) 
31302343

>  <activities>  (288) 
Inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -5.1565   -1.4911    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -0.2771    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -0.7766    0.5844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8407   -2.0395   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -2.3743   -0.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5100   -1.4912    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.0725    0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0409    0.3987   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0964   -0.2466   -1.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -1.2757   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.8900   -2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    1.0654   -2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.4400   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.4044   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    2.6571   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    0.6520    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.9353    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -0.0099    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -1.2453    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -1.5121   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.5820   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.6384   -1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.6752    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    0.0944    2.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    2.0581    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    2.7617    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  7 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 10  5  1  0
 13  7  1  0
 22 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (289) 
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC34C(=O)C5=CC=CC=C5N4)C(=O)OC

>  <name>  (289) 
Pseudoindoxyl coronaridine

>  <InChI>  (289) 
InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(25)26-2)17(14)23(12-13)9-8-21(20)18(24)15-6-4-5-7-16(15)22-21/h4-7,13-14,17,22H,3,8-12H2,1-2H3/t13-,14+,17+,20-,21?/m1/s1

>  <rotatable bonds>  (289) 
2

>  <HBD>  (289) 
1

>  <HBA>  (289) 
5

>  <molwt>  (289) 
354.19434269199996

>  <pubchem cid>  (289) 
102121233

>  <species>  (289) 
T. bufalina;T. divaricata

>  <references>  (289) 
31302343;34933610

>  <activities>  (289) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.0682   -2.5835    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -1.4616    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -1.9172   -0.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8482   -1.9827    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.7120   -0.8896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5192   -2.0121    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.1556   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    0.1153   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    0.4684    0.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6417   -0.0474   -1.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0501    0.3074   -0.5470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.4189   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    0.4270    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.0231    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    1.9266    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    2.8220    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    4.1708    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    4.6412   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    3.7571   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    2.4168   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    1.2695   -0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.6329   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.8787   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -3.0007   -0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -3.5421   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 12  3  1  0
 10  5  1  0
 21  8  1  0
  9 14  1  1
 20 15  1  0
M  END
>  <canonical_smiles>  (290) 
CC[C@H]1C[C@H]2CC(=C3[C@@]4([C@H]2N(C1)CC4)C5=CC=CC=C5N3)C(=O)OC

>  <name>  (290) 
Pseudovincadifformine

>  <InChI>  (290) 
InChI=1S/C21H26N2O2/c1-3-13-10-14-11-15(20(24)25-2)18-21(8-9-23(12-13)19(14)21)16-6-4-5-7-17(16)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21-/m0/s1

>  <rotatable bonds>  (290) 
2

>  <HBD>  (290) 
1

>  <HBA>  (290) 
4

>  <molwt>  (290) 
338.19942807199993

>  <pubchem cid>  (290) 
13018303

>  <species>  (290) 
T. bufalina

>  <references>  (290) 
31302343

>  <activities>  (290) 
Inhibitory

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12  3  1  0
M  END
>  <canonical_smiles>  (291) 
CO[C@H]1[C@H](O)C(O)[C@H](O)[C@H](O)[C@H]1O

>  <name>  (291) 
Quebrachitol

>  <InChI>  (291) 
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4?,5-,6-,7-/m1/s1

>  <rotatable bonds>  (291) 
1

>  <HBD>  (291) 
5

>  <HBA>  (291) 
6

>  <molwt>  (291) 
194.079038168

>  <pubchem cid>  (291) 
151108

>  <species>  (291) 
T. ventricosa

>  <references>  (291) 
33459049

>  <activities>  (291) 
Antileishmanial;Cytotoxicity

$$$$

     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3544    0.5958   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.6733   -1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.2199   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.3020    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.3770    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.0730   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.0032   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.5375    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.6241    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -1.0987    2.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.1510    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.2073    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    0.2577   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.7940   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    0.8439   -1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    0.3798   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    0.4242   -0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.2361   -2.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.7328    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.9992    2.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -0.7565    1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.2917   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
  4 21  1  0
  3 22  1  0
  6  1  1  0
 17  7  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (292) 
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

>  <name>  (292) 
Quercetin

>  <InChI>  (292) 
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <rotatable bonds>  (292) 
1

>  <HBD>  (292) 
5

>  <HBA>  (292) 
7

>  <molwt>  (292) 
302.04265265999993

>  <pubchem cid>  (292) 
5280343

>  <species>  (292) 
T. catharinensis;T. heyneana;T. pandacaqui

>  <references>  (292) 
https://doi.org/10.1177/1934578X20911488;https://doi.org/10.1016/j.jab.2014.01.004;25969771

>  <activities>  (292) 
Acetylcholinesterase inhibitory;Antiherpes;Antiherpetic;Antihypercholesterolemic;Antimicrobial;Antimycobacterial;Antioxidant;Antithrombogenic;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
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    0.6878    2.1621   -0.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1742    4.0555   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
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 23 24  2  0
 23 25  1  0
 25 26  1  0
 19  3  1  1
 17  5  1  0
 16  8  1  0
 20  8  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (293) 
C/C=C/1\CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1[C@]4(C=O)C(=O)OC

>  <name>  (293) 
Rhazimal

>  <InChI>  (293) 
InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,12,15,17H,8-11H2,1-2H3/b13-3+/t15-,17-,20+,21+/m0/s1

>  <rotatable bonds>  (293) 
2

>  <HBD>  (293) 
0

>  <HBA>  (293) 
5

>  <molwt>  (293) 
350.1630425639999

>  <pubchem cid>  (293) 
639676

>  <species>  (293) 
T. bufalina

>  <references>  (293) 
31302343

>  <activities>  (293) 
Inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
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   -2.8355   -1.1968    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9050    1.5065    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    1.4426    1.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    2.4308    0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    3.4021    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  2  0
 17 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
 18  3  1  1
 20  5  1  0
 17  8  1  0
 21  8  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (294) 
C/C=C\1/CN2CCC34C5=CC=CC=C5N=C[C@]3([C@H]1C[C@H]2C4=O)C(=O)OC

>  <name>  (294) 
Rhazimine

>  <InChI>  (294) 
InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-12-21(20,19(25)26-2)15(13)10-17(23)18(20)24/h3-7,12,15,17H,8-11H2,1-2H3/b13-3-/t15-,17-,20?,21-/m0/s1

>  <rotatable bonds>  (294) 
1

>  <HBD>  (294) 
0

>  <HBA>  (294) 
5

>  <molwt>  (294) 
350.1630425639999

>  <pubchem cid>  (294) 
6443646

>  <species>  (294) 
T. bufalina

>  <references>  (294) 
31302343

>  <activities>  (294) 
Inhibitory

$$$$

     RDKit          2D

 52 57  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 22 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  1
 33 37  1  6
 32 38  1  1
 31 39  1  1
 18 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 43 46  1  0
 13 47  1  6
 12 48  1  1
 11 49  1  1
  5 50  1  1
  4 51  1  1
  3 52  1  6
  7  2  1  0
 15 10  1  0
 26 17  1  0
 25 20  1  0
 35 30  1  0
 45 40  1  0
M  END
>  <canonical_smiles>  (295) 
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O

>  <name>  (295) 
Robinin

>  <InChI>  (295) 
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

>  <rotatable bonds>  (295) 
8

>  <HBD>  (295) 
11

>  <HBA>  (295) 
19

>  <molwt>  (295) 
740.2163790600001

>  <pubchem cid>  (295) 
5281693

>  <species>  (295) 
T. heyneana

>  <references>  (295) 
25969771

>  <activities>  (295) 
Antihypercholesterolemic;Antimicrobial;Antioxidant;Antithrombogenic;Antiviral

$$$$

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
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   -4.2992   -0.4017    1.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4173   -1.4513    1.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1139   -2.6235    1.7819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1655   -2.9316    0.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3297   -1.4720   -0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7111   -0.7403   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.8803   -1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -2.5359   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -3.6157    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -3.7365    2.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530   -1.0806    3.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    2.9588   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    3.7234   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    3.2047   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    3.3106    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    4.5155   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -0.9460   -3.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -1.2287   -3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  6 20  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 31 32  1  0
 28 33  1  1
 27 34  1  1
 26 35  1  1
 23 36  2  0
 36 37  1  0
 37 38  2  0
 36 39  1  0
 39 40  1  0
  2 41  1  0
 41 42  1  0
  8  3  1  0
 38 21  1  0
 30 25  1  0
M  END
>  <canonical_smiles>  (296) 
O=C(C1=CC[C@H](/C([C@@H]1CC(OC)=O)=C/COC(C)=O)OC2=CC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=C(C=C2)CO)OC

>  <name>  (296) 
Secoiridoid-glucoside

>  <InChI>  (296) 
InChI=1S/C28H36O14/c1-14(31)39-9-8-17-19(11-23(32)37-2)18(27(36)38-3)6-7-20(17)40-16-5-4-15(12-29)21(10-16)41-28-26(35)25(34)24(33)22(13-30)42-28/h4-6,8,10,19-20,22,24-26,28-30,33-35H,7,9,11-13H2,1-3H3/b17-8+/t19-,20+,22+,24+,25-,26+,28+/m0/s1

>  <rotatable bonds>  (296) 
11

>  <HBD>  (296) 
5

>  <HBA>  (296) 
14

>  <molwt>  (296) 
596.210505832

>  <pubchem cid>  (296) 
None

>  <species>  (296) 
T. psorocarpa

>  <references>  (296) 
17402078

>  <activities>  (296) 


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 16 17  1  0
 13 18  1  1
 12 19  1  6
 11 20  1  1
  5 21  1  0
 21 22  2  0
 21 23  1  0
  4 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
  8  3  1  0
 15 10  1  0
M  END
>  <canonical_smiles>  (297) 
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O

>  <name>  (297) 
Secologanoside

>  <InChI>  (297) 
InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1

>  <rotatable bonds>  (297) 
7

>  <HBD>  (297) 
6

>  <HBA>  (297) 
9

>  <molwt>  (297) 
390.1162115239999

>  <pubchem cid>  (297) 
14136854

>  <species>  (297) 
T. divaricata

>  <references>  (297) 
37764440

>  <activities>  (297) 
Cytotoxicity

$$$$

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.4085    2.6576    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    1.1503    0.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5096    1.0387   -0.3541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3475   -0.7129   -0.2952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2000   -0.6594   -1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.6025   -0.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0428    1.1316   -0.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0666    1.1151    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.7398   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -0.7178   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    0.4450   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.5338   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -0.5654   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -1.7320    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.8179   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -3.0317   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -4.1708    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -0.4918    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    0.6342    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469    0.8744    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    2.1271    0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -0.0119    1.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.6017   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    2.7917   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -0.8819   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884   -0.9594   -0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.9939    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  6  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 11 23  1  0
 23 24  1  0
  4 25  1  6
 25 26  1  0
  3 27  1  1
  7  2  1  0
 15 10  1  0
M  END
>  <canonical_smiles>  (298) 
[H]O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O[H])OC2=C(C=C(C=C2OC)/C=C/C(O[H])=O)OC)CO[H])O[H]

>  <name>  (298) 
Sinapic acid-hexoside

>  <InChI>  (298) 
InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1

>  <rotatable bonds>  (298) 
7

>  <HBD>  (298) 
5

>  <HBA>  (298) 
9

>  <molwt>  (298) 
386.1212969039999

>  <pubchem cid>  (298) 
None

>  <species>  (298) 
T. heyneana

>  <references>  (298) 
25969771

>  <activities>  (298) 
Antihypercholesterolemic;Antimicrobial;Antioxidant;Antithrombogenic;Antiviral

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.7502    3.1514    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769    2.1181    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377    0.7903   -0.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9580    0.7167    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    0.0127    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -1.4566    0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3944   -1.9723   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.7078   -0.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2959   -1.1112   -1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.4205   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.9471   -0.7708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2897   -0.4336    0.2677 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3465   -0.6576    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.0984    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.3217    0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7557    0.4823   -0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7661    0.1281   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    1.4159   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    1.3113   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.7860    0.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496   -0.0335    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -1.2646    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -0.9695   -0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6210    0.5297   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -1.6111   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    1.8798    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.8319   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372   -0.2141    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688    0.3209    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499   -1.4522    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
 20 26  1  1
 12 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
 12  8  1  0
 16 11  1  0
 20 15  1  0
 24 19  1  0
M  END
>  <canonical_smiles>  (299) 
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

>  <name>  (299) 
Sitosterol

>  <InChI>  (299) 
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22?,23+,24+,25-,26+,27+,28+,29-/m1/s1

>  <rotatable bonds>  (299) 
6

>  <HBD>  (299) 
1

>  <HBA>  (299) 
1

>  <molwt>  (299) 
416.40181628399995

>  <pubchem cid>  (299) 
222284

>  <species>  (299) 
T. inconspicua

>  <references>  (299) 
35052998

>  <activities>  (299) 
Antimicrobial

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
   11.0874   -5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9727   -6.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -5.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343   -4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3490   -3.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077   -3.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -6.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -6.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -8.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 29 28  1  6
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  6
 37 38  1  0
 36 39  1  0
 27 40  1  0
  9 41  1  1
 14 10  1  0
 19 13  1  0
 23 18  1  0
 40 22  1  0
 39 29  1  0
M  END
>  <canonical_smiles>  (300) 
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CC[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C4)C

>  <name>  (300) 
Sitosterol-3-O-β-D-glucopyranoside

>  <InChI>  (300) 
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

>  <rotatable bonds>  (300) 
9

>  <HBD>  (300) 
4

>  <HBA>  (300) 
6

>  <molwt>  (300) 
576.4389896399998

>  <pubchem cid>  (300) 
None

>  <species>  (300) 
T. contorta;T. inconspicua

>  <references>  (300) 
31274013;35052998

>  <activities>  (300) 
Anticolon cancer;Antimicrobial

$$$$

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.3907    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -3.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -5.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
  6  2  1  1
 14  5  1  0
  7  9  1  6
M  END
>  <canonical_smiles>  (301) 
C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O

>  <name>  (301) 
Spathulenol

>  <InChI>  (301) 
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1

>  <rotatable bonds>  (301) 
0

>  <HBD>  (301) 
1

>  <HBA>  (301) 
1

>  <molwt>  (301) 
220.182715388

>  <pubchem cid>  (301) 
92231

>  <species>  (301) 
T. catharinensis

>  <references>  (301) 
22273350

>  <activities>  (301) 
Antioxidant

$$$$

     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -0.5864  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -6.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -7.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -6.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
  9 22  1  1
 22 23  1  0
  5 24  1  0
  8  3  1  0
 10  5  1  0
  6 13  1  1
 16 12  1  0
 20 15  1  0
M  CHG  1   5   1
M  END
>  <canonical_smiles>  (302) 
C/C=C\1/C[N+]2([C@H]3C[C@H]1[C@H](C2CC4=C3NC5=C4C=C(C=C5)O)CO)C

>  <name>  (302) 
Spegatrine

>  <InChI>  (302) 
InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18?,19+,22?/m1/s1

>  <rotatable bonds>  (302) 
1

>  <HBD>  (302) 
3

>  <HBA>  (302) 
2

>  <molwt>  (302) 
325.19105446008996

>  <pubchem cid>  (302) 
6441055

>  <species>  (302) 
T. contorta

>  <references>  (302) 
31274013

>  <activities>  (302) 
Anticolon cancer

$$$$

     RDKit          3D

 44 50  0  0  0  0  0  0  0  0999 V2000
    6.8858    2.5897   -2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.3378   -1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.3700   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.1547   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    0.2212   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -0.4953   -2.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.4930   -2.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -2.2813   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -2.9542   -1.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -3.7732   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -3.8244    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -3.0789    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -3.1452    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -2.4799    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.6904    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.6686   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -2.3291   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -1.0289    0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    0.0031   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    1.3132    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    2.3064   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    2.0606   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850    0.7952   -1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -0.1911   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.4642   -1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.8857   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    0.5416   -2.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0870    1.5920   -3.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    3.7425    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590    4.0065    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    2.9198    1.9690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    1.6981    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.7802    2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.0827    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.5390    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    1.7846    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.5689    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.8365    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    1.1370    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    0.8858    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -2.5416    2.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -3.3159    3.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -0.2799   -3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.6540   -3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 14 41  1  0
 41 42  1  0
  6 43  1  0
 43 44  2  0
 44  3  1  0
 38  4  1  0
 17  8  1  0
 17 12  1  0
 24 19  1  0
 32 20  1  0
 40 34  1  0
M  END
>  <canonical_smiles>  (303) 
COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1

>  <name>  (303) 
Stebisimine

>  <InChI>  (303) 
InChI=1S/C36H34N2O6/c1-39-29-10-7-22-16-27-26-20-32(30(40-2)18-23(26)11-13-37-27)44-36-34-24(19-33(41-3)35(36)42-4)12-14-38-28(34)15-21-5-8-25(9-6-21)43-31(29)17-22/h5-10,17-20H,11-16H2,1-4H3

>  <rotatable bonds>  (303) 
4

>  <HBD>  (303) 
0

>  <HBA>  (303) 
8

>  <molwt>  (303) 
590.241686808

>  <pubchem cid>  (303) 
3083913

>  <species>  (303) 
T. bufalina;T. johnstonii

>  <references>  (303) 
31302343;621649

>  <activities>  (303) 
Anticancer;Antileukemic;Cytotoxicity;Inhibitory;Reproducible

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.2539    2.5445   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    2.0503   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    1.1990   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    0.7532   -3.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    0.0189   -3.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    0.9462   -2.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    1.1502   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    0.3981   -1.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9618    0.7151    0.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0177   -0.4324    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -1.1708   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -1.0900   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527   -1.1489   -2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -2.0865    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -3.1001    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -3.8914    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -3.6543    2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -2.6481    3.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -1.8799    2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -0.8833    1.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    0.4938    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.8112    2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.9870    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    2.7013    1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.4948    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    3.7222    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  9 21  1  1
 21 22  1  0
  9 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 13  5  1  0
 20 10  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (304) 
C/C=C\1/CN2CC[C@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC

>  <name>  (304) 
Stemmadenine

>  <InChI>  (304) 
InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21+/m1/s1

>  <rotatable bonds>  (304) 
2

>  <HBD>  (304) 
2

>  <HBA>  (304) 
4

>  <molwt>  (304) 
354.1943426919999

>  <pubchem cid>  (304) 
443367

>  <species>  (304) 
T. dichotoma

>  <references>  (304) 
6635015

>  <activities>  (304) 
Spasmolytic

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.5724    2.2817   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    1.7347    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981    0.2677    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4470    0.9058   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814    0.0382   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.5333   -1.7120 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7961   -0.1989   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -0.7551   -1.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9599   -0.3239    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    0.2237    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.7691    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1916   -0.0575   -1.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5199   -1.0552   -0.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1978    0.1016    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -0.3324   -0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8803   -1.5055   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -1.7556    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726   -0.4864    1.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5137    0.4841    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    0.1901   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    0.7106   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    1.3536   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    0.2917    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    0.3755    2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.0492    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
 20 26  1  6
 12 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 12  8  1  0
 16 11  1  0
 20 15  1  0
 24 19  1  0
M  END
>  <canonical_smiles>  (305) 
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

>  <name>  (305) 
Stigmasterol

>  <InChI>  (305) 
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

>  <rotatable bonds>  (305) 
5

>  <HBD>  (305) 
1

>  <HBA>  (305) 
1

>  <molwt>  (305) 
412.37051615599995

>  <pubchem cid>  (305) 
5280794

>  <species>  (305) 
T. catharinensis;T. inconspicua;T. ventricosa

>  <references>  (305) 
https://doi.org/10.1016/j.jab.2014.01.004;35052998;24660464;33459049

>  <activities>  (305) 
Antiherpes;Antiherpetic;Antileishmanial;Antimicrobial;Antimycobacterial;Antioxidant;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
    4.2560    1.8271    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.6790   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.0420   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3775   -1.8618   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6127   -0.4353   -0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4901    0.3500   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    0.3069    0.6106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7956   -1.2247    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.2667    0.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3762   -1.6716    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -2.0047    1.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -1.0609    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -1.0324    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -0.0157    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    0.9694    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.9247   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.0712    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    1.7081   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    2.1135   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    2.6216   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    3.9250   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 10  3  1  0
 12  5  1  0
 13  8  1  0
 20  8  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (306) 
C/C=C\1/CN2CC[C@]34C([C@H]1C[C@H]2C3=NC5=CC=CC=C45)C(=O)OC

>  <name>  (306) 
Strictamine

>  <InChI>  (306) 
InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17?,20-/m0/s1

>  <rotatable bonds>  (306) 
1

>  <HBD>  (306) 
0

>  <HBA>  (306) 
4

>  <molwt>  (306) 
322.16812794399993

>  <pubchem cid>  (306) 
21159178

>  <species>  (306) 
T. bufalina

>  <references>  (306) 
31302343

>  <activities>  (306) 
Inhibitory

$$$$

     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   -4.6973   -8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -7.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -8.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1160  -14.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975  -14.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430  -16.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837  -15.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972  -12.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
 25 26  1  0
 22 27  1  1
 21 28  1  6
 20 29  1  1
  8 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 17  3  1  0
 14  4  1  0
 11  6  1  0
 36  7  1  0
 24 19  1  0
 35 30  1  0
M  END
>  <canonical_smiles>  (307) 
C=CC1[C@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4

>  <name>  (307) 
Strictosidine lactam

>  <InChI>  (307) 
InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12?,15-,18+,19-,21-,22+,23-,25+,26+/m1/s1

>  <rotatable bonds>  (307) 
4

>  <HBD>  (307) 
5

>  <HBA>  (307) 
8

>  <molwt>  (307) 
498.2002159199999

>  <pubchem cid>  (307) 
10345799

>  <species>  (307) 
T. contorta

>  <references>  (307) 
28950224

>  <activities>  (307) 
Chemopreventive;Inhibitory

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 21 22  1  0
 18 23  1  1
 17 24  1  6
 16 25  1  1
 13  3  1  0
 10  4  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (308) 
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <name>  (308) 
Sweroside

>  <InChI>  (308) 
InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

>  <rotatable bonds>  (308) 
4

>  <HBD>  (308) 
4

>  <HBA>  (308) 
9

>  <molwt>  (308) 
358.1263822839999

>  <pubchem cid>  (308) 
161036

>  <species>  (308) 
T. psorocarpa

>  <references>  (308) 
17396949

>  <activities>  (308) 


$$$$

     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.6786    2.3649   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    2.3682   -0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.1568   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.0491    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    2.2125    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.1563    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -0.1659    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.3049    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -1.2952    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -1.2696   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -2.5075   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -2.4343   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0179   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13  3  1  0
M  END
>  <canonical_smiles>  (309) 
COC1=C(O)C(OC)=CC(C=O)=C1

>  <name>  (309) 
Syringaldehyde

>  <InChI>  (309) 
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

>  <rotatable bonds>  (309) 
3

>  <HBD>  (309) 
1

>  <HBA>  (309) 
4

>  <molwt>  (309) 
182.0579088

>  <pubchem cid>  (309) 
8655

>  <species>  (309) 
T. ternifolia

>  <references>  (309) 
30773907

>  <activities>  (309) 
Antituberculosis

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.0232    1.5359   -2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    0.2757   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.1540   -1.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2453   -1.3316   -0.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.2038   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.7766   -2.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -1.0238   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -0.8718   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -1.3849    0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8071   -0.0568    1.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7147   -0.6826    2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.3880    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.5365    0.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4379    1.9895    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    0.8629    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    0.1561    2.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0878   -1.2401    2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -1.9656    2.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.1985    0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.1751   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.3573   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -0.1844   -2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.5275   -2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    1.0784   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.8777   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    1.3858    1.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    2.1242    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  1  1
 10 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 13  3  1  0
  9  4  1  6
 21  7  1  0
 19  8  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (310) 
OC[C@H]1N2CCC3=C4[C@]2([H])[C@@](CC)([C@@H]1O)C[C@H](OC)N4C5=C3C=CC=C5OC

>  <name>  (310) 
Taberbovcamine A

>  <InChI>  (310) 
InChI=1S/C21H28N2O4/c1-4-21-10-16(27-3)23-17-12(6-5-7-15(17)26-2)13-8-9-22(19(21)18(13)23)14(11-24)20(21)25/h5-7,14,16,19-20,24-25H,4,8-11H2,1-3H3/t14-,16+,19-,20-,21+/m1/s1

>  <rotatable bonds>  (310) 
4

>  <HBD>  (310) 
2

>  <HBA>  (310) 
6

>  <molwt>  (310) 
372.204907376

>  <pubchem cid>  (310) 
None

>  <species>  (310) 
T. bovina

>  <references>  (310) 
34218044

>  <activities>  (310) 
Hypoglycemic

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.2465   -1.2267    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -0.4902    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -0.0647   -0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3498    0.6262   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    1.8768   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    2.4906    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    2.2113    0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    0.7812    1.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5204    0.5452    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    1.5354    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    1.1455    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -0.1047   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.8398   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -0.3199   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    0.9257   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    1.4051   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.6569    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   -1.0110   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -2.2727   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.4155   -0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.5671   -0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3370   -2.7825    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -3.9037   -0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -2.8064    1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.3565   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.8736   -1.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.7732    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    3.0619    1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 21 26  1  6
 10 27  1  0
 27 28  1  0
  8  3  1  0
 25  3  1  0
 28  7  1  0
 20  9  1  0
 17 11  1  0
M  END
>  <canonical_smiles>  (311) 
CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=C(C(O)=C5)OC)N4[C@@](C(O)=O)(C2)O)CC3

>  <name>  (311) 
Taberbovcamine B

>  <InChI>  (311) 
InChI=1S/C21H24N2O5/c1-3-20-6-4-7-22-8-5-12-13-9-15(24)16(28-2)10-14(13)23(17(12)18(20)22)21(27,11-20)19(25)26/h4,6,9-10,18,24,27H,3,5,7-8,11H2,1-2H3,(H,25,26)/t18-,20+,21+/m1/s1

>  <rotatable bonds>  (311) 
3

>  <HBD>  (311) 
3

>  <HBA>  (311) 
6

>  <molwt>  (311) 
384.1685218679999

>  <pubchem cid>  (311) 
None

>  <species>  (311) 
T. bovina

>  <references>  (311) 
34218044

>  <activities>  (311) 
Hypoglycemic

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -4.9278    1.2548   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.2909   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.1007   -0.8180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8821   -0.9276   -1.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0202   -2.2639   -0.7841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -3.3261   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.7493   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.5193   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.5788   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.4046   -0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    1.4775    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3456    2.7712    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    3.4224    1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    4.6902    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    3.3594   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    1.4448   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    1.1189    1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.1718    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -1.0533   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -1.4806   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -0.6699    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.1083    0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467   -2.3220    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.5406    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    1.2721    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    2.5257    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.9500    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.2796    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.4047    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.4675    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -3.6446    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 11 17  1  1
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 16  3  1  0
  9  4  1  0
 30  5  1  0
 19  8  1  0
 27 18  1  0
M  END
>  <canonical_smiles>  (312) 
CC[C@]1([C@]2([H])N3CCC4=C2N([C@@](C(OC)=O)(C1)O)C5=C4C=C(OC)C(OC)=C5)C=CC3=O

>  <name>  (312) 
Taberbovcamine C

>  <InChI>  (312) 
InChI=1S/C23H26N2O6/c1-5-22-8-6-18(26)24-9-7-13-14-10-16(29-2)17(30-3)11-15(14)25(19(13)20(22)24)23(28,12-22)21(27)31-4/h6,8,10-11,20,28H,5,7,9,12H2,1-4H3/t20-,22+,23+/m1/s1

>  <rotatable bonds>  (312) 
4

>  <HBD>  (312) 
1

>  <HBA>  (312) 
7

>  <molwt>  (312) 
426.17908655199994

>  <pubchem cid>  (312) 
None

>  <species>  (312) 
T. bovina

>  <references>  (312) 
34218044

>  <activities>  (312) 
Hypoglycemic

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.2384    1.8127   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.7709   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.2634   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    0.7254   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    0.2257    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.5068    0.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.3968   -0.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4428    2.1226   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    3.5060   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    4.3176   -2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.5350   -2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.4875   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -0.9161   -0.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1790   -1.1629    0.7201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2992   -0.0883    0.9192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.7991    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -1.5784   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -1.6633   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.0588    2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    0.5021    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -0.2129    1.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7280   -1.5584   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -2.9934   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    2.2500    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.7759    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -1.2652    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -0.7339    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -1.2374    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -2.2661    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -1.1526    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -2.0774    2.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 21 20  1  1
 13 22  1  6
 22 23  1  0
  7 24  1  1
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  2  0
 27  3  1  0
 21  6  1  0
 18 13  1  0
 21 14  1  0
 30 21  1  0
M  END
>  <canonical_smiles>  (313) 
COC1=CC(N2[C@@](C(OC)=O)(C[C@]3([C@@H]4N(CC=C3)CC[C@]245)CC)O)=C(C=C1OC)C5=O

>  <name>  (313) 
Taberbovcamine D

>  <InChI>  (313) 
InChI=1S/C23H28N2O6/c1-5-21-7-6-9-24-10-8-22(19(21)24)18(26)14-11-16(29-2)17(30-3)12-15(14)25(22)23(28,13-21)20(27)31-4/h6-7,11-12,19,28H,5,8-10,13H2,1-4H3/t19-,21-,22+,23-/m0/s1

>  <rotatable bonds>  (313) 
4

>  <HBD>  (313) 
1

>  <HBA>  (313) 
8

>  <molwt>  (313) 
428.19473661599994

>  <pubchem cid>  (313) 
None

>  <species>  (313) 
T. bovina

>  <references>  (313) 
34218044

>  <activities>  (313) 
Hypoglycemic

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.7675    3.3075   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    1.9789   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    1.0021   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.2540   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.2659   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    0.3194    0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.3501    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    2.7339    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    3.1154    0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    4.4733    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    3.6516    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    0.9442    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -0.4063    0.1152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7494   -1.4293   -0.3655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1289   -2.7018    0.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -2.9778    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -2.1060    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.8538    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -2.4299    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -1.0599    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.9635    0.6714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6743   -0.3030   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.7639   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -1.0445   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -1.2863   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -0.2939   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -0.5617   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -1.8450   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -1.8391    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -3.0583    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 21 20  1  1
 13 22  1  6
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  2  0
 26  3  1  0
 21  6  1  0
 18 13  1  0
 21 14  1  0
 29 21  1  0
M  END
>  <canonical_smiles>  (314) 
COC1=CC(N2C(C(OC)=O)=C[C@]3([C@@H]4N(CC=C3)CC[C@]245)CC)=C(C=C1OC)C5=O

>  <name>  (314) 
Taberbovcamine E

>  <InChI>  (314) 
InChI=1S/C23H26N2O5/c1-5-22-7-6-9-24-10-8-23(21(22)24)19(26)14-11-17(28-2)18(29-3)12-15(14)25(23)16(13-22)20(27)30-4/h6-7,11-13,21H,5,8-10H2,1-4H3/t21-,22-,23+/m0/s1

>  <rotatable bonds>  (314) 
4

>  <HBD>  (314) 
0

>  <HBA>  (314) 
7

>  <molwt>  (314) 
410.18417193199997

>  <pubchem cid>  (314) 
None

>  <species>  (314) 
T. bovina

>  <references>  (314) 
34218044

>  <activities>  (314) 
Hypoglycemic

$$$$

     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -3.7757   -2.1212    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.4564    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.0294    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    0.3712    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -0.2504   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    0.7887    2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    2.1285    1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -1.8226    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -0.9959    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -0.0142    0.0860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1562   -0.3167   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -1.5392   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -1.8956   -2.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.4385   -2.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    1.2020    0.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.8144   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    1.3962   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    2.7882   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    3.5297   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    4.9163   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    3.3734   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    0.4736   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.2888    0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5869    0.8305    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    1.4493    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -0.6912    1.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5325   -0.6032   -0.0435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9422   -1.4855   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -2.5533   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -2.2622    0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -2.6177    1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -2.3357    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -1.2213   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 27 16  1  0
 27  9  1  0
 26 30  1  6
 33 23  1  0
 10  3  1  0
M  END
>  <canonical_smiles>  (315) 
O=C(C(OC)5OC)C=C2[C@]5(C(OC)=O)NC1=C(C(OC)=O)C[C@@]4(CC)[C@H]3[C@]12CCN3CC=C4

>  <name>  (315) 
Taberbovermine A

>  <InChI>  (315) 
InChI=1S/C24H30N2O7/c1-6-21-8-7-10-26-11-9-22(19(21)26)15-12-16(27)24(32-4,33-5)23(15,20(29)31-3)25-17(22)14(13-21)18(28)30-2/h7-8,12,19,25H,6,9-11,13H2,1-5H3/t19-,21-,22-,23+/m0/s1

>  <rotatable bonds>  (315) 
5

>  <HBD>  (315) 
1

>  <HBA>  (315) 
9

>  <molwt>  (315) 
458.20530130000003

>  <pubchem cid>  (315) 
None

>  <species>  (315) 
T.  bovina

>  <references>  (315) 
37336417

>  <activities>  (315) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.4548   -1.9950    2.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -1.6402    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.1786    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.0051    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -0.5404   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.2290   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    0.6013   -2.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    0.7100   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    1.6076   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    2.8879   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    3.2442   -2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    4.5060   -3.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    3.7336   -1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    1.3882    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    0.3149    1.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0285    0.3308    2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.1261    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.0459    2.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -0.9970    0.4145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7789   -0.4553   -0.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8919   -1.8748   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -2.6446    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -1.7188    1.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.1375    2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -1.7842    3.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -0.3778   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.8623   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -1.0538   -1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -0.7499   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 20  8  1  0
 20  5  1  0
 19 23  1  1
 24 16  1  0
M  END
>  <canonical_smiles>  (316) 
COC1=CC3=C(NC2=C(C(OC)=O)C[C@@](C5)(CC)[C@H]4[C@@]23CCN4C5=O)C=C1OC

>  <name>  (316) 
Taberbovermine B

>  <InChI>  (316) 
InChI=1S/C22H26N2O5/c1-5-21-10-12(19(26)29-4)18-22(6-7-24(20(21)22)17(25)11-21)13-8-15(27-2)16(28-3)9-14(13)23-18/h8-9,20,23H,5-7,10-11H2,1-4H3/t20-,21+,22+/m0/s1

>  <rotatable bonds>  (316) 
4

>  <HBD>  (316) 
1

>  <HBA>  (316) 
6

>  <molwt>  (316) 
398.18417193199997

>  <pubchem cid>  (316) 
None

>  <species>  (316) 
T.  bovina

>  <references>  (316) 
37336417

>  <activities>  (316) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.6160   -2.1915   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -2.0956   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -1.2508   -0.5586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9498    0.1054   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    1.1351   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    2.4866   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    3.5143    0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    4.8495    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    2.6982   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    0.9552   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -0.1885   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -0.1086   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    1.1609    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.7631    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    1.5098    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    0.6248    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    0.9727    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    2.2740    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -0.6325    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -1.4859    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -2.7890   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -1.0062   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -1.2834   -1.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2656   -2.5305   -0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -3.5370   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -3.0585    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.8915    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 11 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  2  0
 23  3  1  0
 27  3  1  0
 22 12  1  0
 14 10  1  0
M  END
>  <canonical_smiles>  (317) 
CC[C@]12C=C(C(OC)=O)C4=C(C3=C(N4)C=C(OC)C(OC)=C3)[C@H]1NCC=C2

>  <name>  (317) 
Taberbovermine C

>  <InChI>  (317) 
InChI=1S/C21H24N2O4/c1-5-21-7-6-8-22-19(21)17-12-9-15(25-2)16(26-3)10-14(12)23-18(17)13(11-21)20(24)27-4/h6-7,9-11,19,22-23H,5,8H2,1-4H3/t19-,21+/m1/s1

>  <rotatable bonds>  (317) 
4

>  <HBD>  (317) 
2

>  <HBA>  (317) 
5

>  <molwt>  (317) 
368.173607248

>  <pubchem cid>  (317) 
None

>  <species>  (317) 
T.  bovina

>  <references>  (317) 
37336417

>  <activities>  (317) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 29 35  0  0  0  0  0  0  0  0999 V2000
   -3.6592    0.6427   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.1757   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.7847   -0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5130   -0.0257    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    1.2511    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    2.5908    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    3.7303    0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    5.0327    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    2.8423    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    1.0182    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -0.3001    0.4917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6559   -1.2944   -0.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6476   -2.5287    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -2.3773    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -1.0474    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -2.5871    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -3.1388    0.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2232   -1.8340   -0.9234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2953   -3.1171   -1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.9158    0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.1298    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.1886    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -1.1376   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.7411   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.4510   -0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -0.5488   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    0.6608   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.5821   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    1.5300   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 13 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  6
 10 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 29 21  1  0
 22 11  1  0
 12  3  1  0
 18  3  1  0
 19 17  1  0
 11 15  1  1
 28 27  1  0
M  END
>  <canonical_smiles>  (318) 
CC[C@]34CC(C(OC)=O)=C([C@]62[C@H]3N(CC6)C[C@H]5[C@@H]4O5)NC1=C2C=C(N=CO7)C7=C1

>  <name>  (318) 
Taberbovermine D

>  <InChI>  (318) 
InChI=1S/C22H23N3O4/c1-3-21-8-11(19(26)27-2)17-22(4-5-25(20(21)22)9-16-18(21)29-16)12-6-14-15(28-10-23-14)7-13(12)24-17/h6-7,10,16,18,20,24H,3-5,8-9H2,1-2H3/t16-,18-,20-,21+,22-/m0/s1

>  <rotatable bonds>  (318) 
2

>  <HBD>  (318) 
1

>  <HBA>  (318) 
7

>  <molwt>  (318) 
393.16885621600005

>  <pubchem cid>  (318) 
None

>  <species>  (318) 
T.  bovina

>  <references>  (318) 
37336417

>  <activities>  (318) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.0750   -3.7214    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -2.3465    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.5538    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -0.2082    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.3591    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.7451    1.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    1.8465    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.4895    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    3.3670    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    3.5563    2.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    4.4188    4.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    3.9878    2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    2.2717   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    1.1040   -1.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6999   -0.0136   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -1.1894   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.9078   -2.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    2.3173   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    1.0006   -1.5649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5151    0.9797   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6715    1.1484   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -0.2116   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.4226   -1.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.4346   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -2.6485   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -3.7452   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -3.5969   -1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -4.8804   -2.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -0.3702    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.7269    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -2.5125    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -1.9172    3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  6
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30  2  1  0
 20  7  1  0
 20  4  1  0
 19 23  1  1
 24 16  1  0
M  END
>  <canonical_smiles>  (319) 
OC1=CC3=C(NC2=C(C(OC)=O)C[C@@](C=C5)(CC)[C@H]4[C@@]23CCN4/C5=C/C(C)=O)C=C1OC

>  <name>  (319) 
Taberbovermine E

>  <InChI>  (319) 
InChI=1S/C25H28N2O5/c1-5-24-7-6-15(10-14(2)28)27-9-8-25(23(24)27)17-11-19(29)20(31-3)12-18(17)26-21(25)16(13-24)22(30)32-4/h6-7,10-12,23,26,29H,5,8-9,13H2,1-4H3/b15-10+/t23-,24-,25+/m0/s1

>  <rotatable bonds>  (319) 
4

>  <HBD>  (319) 
2

>  <HBA>  (319) 
7

>  <molwt>  (319) 
436.19982199599997

>  <pubchem cid>  (319) 
None

>  <species>  (319) 
T.  bovina

>  <references>  (319) 
37336417

>  <activities>  (319) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.7207    1.1761    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    0.0561    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.1730    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    1.3580    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    1.3632    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    2.5476    1.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    2.0197    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    2.4402   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    3.7942   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    4.6668   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    5.9758   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    4.2063   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.5543   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.1037   -0.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3017   -0.9136   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -2.0225   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.1569    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.1698   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.0901    0.9262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4870    0.7517    0.9855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4965    0.4240    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.1451    2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -1.3814    0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -2.2949   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -3.4692    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -4.4365   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -5.7405   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -4.2542   -1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    0.2681    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.8369    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.9476    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -2.1150    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -3.2443   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  1
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 20  7  1  0
 29 20  1  0
 19 23  1  6
 24 16  1  0
M  END
>  <canonical_smiles>  (320) 
COC1=CC(NC2=C(C(OC)=O)C[C@@](C=C5)(CC)[C@H]4[C@@]23CCN4/C5=C/C(C)=O)=C3C=C1OC

>  <name>  (320) 
Taberbovermine F

>  <InChI>  (320) 
InChI=1S/C26H30N2O5/c1-6-25-8-7-16(11-15(2)29)28-10-9-26(24(25)28)18-12-20(31-3)21(32-4)13-19(18)27-22(26)17(14-25)23(30)33-5/h7-8,11-13,24,27H,6,9-10,14H2,1-5H3/b16-11+/t24-,25-,26+/m0/s1

>  <rotatable bonds>  (320) 
5

>  <HBD>  (320) 
1

>  <HBA>  (320) 
7

>  <molwt>  (320) 
450.21547205999997

>  <pubchem cid>  (320) 
None

>  <species>  (320) 
T.  bovina

>  <references>  (320) 
37336417

>  <activities>  (320) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   -8.4687   -1.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8586   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    3.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321    0.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  6
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 31  2  1  0
 18  7  1  0
 18  4  1  0
 17 21  1  6
 28 14  1  0
 27 29  1  6
M  END
>  <canonical_smiles>  (321) 
OC1=CC3=C(NC2=C(C(OC)=O)C[C@@]5(CC)[C@H]4[C@@]23CCN4C(CC(C)=O)[C@@H]6[C@H]5O6)C=C1OC

>  <name>  (321) 
Taberbovermine G

>  <InChI>  (321) 
InChI=1S/C25H30N2O6/c1-5-24-11-13(22(30)32-4)20-25(14-9-17(29)18(31-3)10-15(14)26-20)6-7-27(23(24)25)16(8-12(2)28)19-21(24)33-19/h9-10,16,19,21,23,26,29H,5-8,11H2,1-4H3/t16?,19-,21-,23+,24-,25-/m1/s1

>  <rotatable bonds>  (321) 
5

>  <HBD>  (321) 
2

>  <HBA>  (321) 
8

>  <molwt>  (321) 
454.21038667999994

>  <pubchem cid>  (321) 
None

>  <species>  (321) 
T.  bovina

>  <references>  (321) 
37336417

>  <activities>  (321) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.0717   -3.4270    1.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -2.2321    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -1.8201    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.6021   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.2201   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    1.5445   -0.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    1.4117   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    2.2247   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    3.6217   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    4.5878    0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    5.9339    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    3.9595   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.9057    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    0.4795    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5588   -0.2254    1.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0912   -0.4251    1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -1.6656    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.3655   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.9882   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -0.3081   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0876    0.0569   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012   -0.5818   -2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -2.0251   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -1.7285   -0.4881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -2.3912    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -3.6373    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -0.1550   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -1.3934    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -1.7469    0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -0.9585   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 14 18  1  6
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  2  1  0
 21  7  1  0
 21  4  1  0
 20 24  1  1
 25 17  1  0
M  END
>  <canonical_smiles>  (322) 
OC1=CC3=C(NC2=C(C(OC)=O)C[C@@]([C@H](O)C5)(CC)[C@H]4[C@@]23CCN4C5=O)C=C1OC

>  <name>  (322) 
Taberbovermine H

>  <InChI>  (322) 
InChI=1S/C22H26N2O6/c1-4-21-10-11(19(28)30-3)18-22(5-6-24(20(21)22)17(27)9-16(21)26)12-7-14(25)15(29-2)8-13(12)23-18/h7-8,16,20,23,25-26H,4-6,9-10H2,1-3H3/t16-,20+,21-,22-/m1/s1

>  <rotatable bonds>  (322) 
3

>  <HBD>  (322) 
3

>  <HBA>  (322) 
7

>  <molwt>  (322) 
414.17908655199994

>  <pubchem cid>  (322) 
None

>  <species>  (322) 
T.  bovina

>  <references>  (322) 
37336417

>  <activities>  (322) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.1283   -3.1819   -0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   -2.3144   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -1.0248   -0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4724    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -0.7733   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -0.0228   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -0.2671   -0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -1.2981   -1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    0.9903    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    1.7196    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    1.2512    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.5326    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    0.5583    1.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0985    0.1230   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5233   -0.1344    0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9435   -1.3858   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -2.5949   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -0.3223    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -0.5878    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.9505   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    1.5510   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.0760   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    1.1342   -0.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    2.3154   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    2.1780    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  1
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  1  6
 23 24  1  0
 24 25  1  0
 12  4  1  0
 14  3  1  0
 13 25  1  6
 23 22  1  0
 17  2  1  0
M  END
>  <canonical_smiles>  (323) 
O=C5N2C1=CC(OC)=C(O)C=C1[C@@H]3[C@]([C@@](CC5)(CC)C=CC4)2N4CC3

>  <name>  (323) 
Taberbovermine I

>  <InChI>  (323) 
InChI=1S/C20H24N2O3/c1-3-19-7-4-9-21-10-6-14-13-11-16(23)17(25-2)12-15(13)22(20(14,19)21)18(24)5-8-19/h4,7,11-12,14,23H,3,5-6,8-10H2,1-2H3/t14-,19+,20-/m1/s1

>  <rotatable bonds>  (323) 
2

>  <HBD>  (323) 
1

>  <HBA>  (323) 
4

>  <molwt>  (323) 
340.178692628

>  <pubchem cid>  (323) 
None

>  <species>  (323) 
T.  bovina

>  <references>  (323) 
37336417

>  <activities>  (323) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.9478    2.8513   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    1.8305   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.3791   -1.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3775   -0.4508   -2.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9643   -1.6219   -0.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6447   -0.9762   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -0.5153   -1.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    0.0147   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.4871   -2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    1.0253   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    1.0812   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    0.6084    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.0779    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -0.3846    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -0.9035    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.3160    1.7348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.3960    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.0419    0.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4796    0.4804    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -1.5793    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -0.5266    2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    1.6147   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.6615    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.4000   -2.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 16 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
  4 24  1  6
 19  3  1  0
 18  5  1  0
 15  6  1  0
 13  8  1  0
 21 14  1  0
M  END
>  <canonical_smiles>  (324) 
CC[C@@H]1[C@H]([C@]2([H])C3=NC4=CC=C(C=C4C5=C3N(C[C@]2([H])C1)CC5)OC)O

>  <name>  (324) 
Taberbovine A

>  <InChI>  (324) 
InChI=1S/C20H24N2O2/c1-3-11-8-12-10-22-7-6-14-15-9-13(24-2)4-5-16(15)21-18(19(14)22)17(12)20(11)23/h4-5,9,11-12,17,20,23H,3,6-8,10H2,1-2H3/t11-,12-,17-,20+/m0/s1

>  <rotatable bonds>  (324) 
2

>  <HBD>  (324) 
1

>  <HBA>  (324) 
4

>  <molwt>  (324) 
324.18377800799993

>  <pubchem cid>  (324) 
None

>  <species>  (324) 
T. bovina

>  <references>  (324) 
31179705

>  <activities>  (324) 
Inhibitory

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.3223   -1.3754    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -1.6304    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.3269    1.6930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7047   -0.8463    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.0330    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.0059    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -0.7164    1.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.6753    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.3964    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.3617    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.6242   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    0.0909   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.0511   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.7855   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    0.7200   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    1.4720   -1.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    1.4169   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.3187    0.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2079    0.5838    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    2.2202   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    1.6689   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886   -0.5947   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6198   -1.3208   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 16 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 19  3  1  0
 18  5  1  0
 15  6  1  0
 13  8  1  0
 21 14  1  0
M  END
>  <canonical_smiles>  (325) 
CC[C@@H]1C=C2C3=NC4=CC=C(C=C4C5=C3N(C[C@]2([H])C1)CC5)OC

>  <name>  (325) 
Taberbovine B

>  <InChI>  (325) 
InChI=1S/C20H22N2O/c1-3-12-8-13-11-22-7-6-15-17-10-14(23-2)4-5-18(17)21-19(20(15)22)16(13)9-12/h4-5,9-10,12-13H,3,6-8,11H2,1-2H3/t12-,13-/m0/s1

>  <rotatable bonds>  (325) 
2

>  <HBD>  (325) 
0

>  <HBA>  (325) 
3

>  <molwt>  (325) 
306.17321332399996

>  <pubchem cid>  (325) 
None

>  <species>  (325) 
T. bovina

>  <references>  (325) 
31179705

>  <activities>  (325) 
Inhibitory

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -5.8448    1.6701   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0086    2.3964   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    2.5536   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    1.6393   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    1.8256   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5437    0.5258   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.3573   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.7861    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.9176    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -2.0402    0.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.6555    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.8902    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -1.4109    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -2.2780    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -3.3221    1.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  7 23  2  0
 23 24  1  0
 24 25  2  0
 17 10  1  0
 19  8  1  0
 24 20  1  0
 22 18  1  0
 23  4  1  0
M  END
>  <canonical_smiles>  (326) 
CC[C@@H](C5)[C@@H](O)C(C2=NC1=CC=C(OC)C=C1C4=C2N3C=C4)=C5C3=O

>  <name>  (326) 
Taberbovine D

>  <InChI>  (326) 
InChI=1S/C20H18N2O3/c1-3-10-8-14-16(19(10)23)17-18-12(6-7-22(18)20(14)24)13-9-11(25-2)4-5-15(13)21-17/h4-7,9-10,19,23H,3,8H2,1-2H3/t10-,19+/m0/s1

>  <rotatable bonds>  (326) 
2

>  <HBD>  (326) 
1

>  <HBA>  (326) 
5

>  <molwt>  (326) 
334.13174243599997

>  <pubchem cid>  (326) 
None

>  <species>  (326) 
T. bovina

>  <references>  (326) 
31179705

>  <activities>  (326) 
Inhibitory

$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
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   -1.6566    3.4908    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0155    0.0865    4.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.1008    2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -0.1733    1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.4046    1.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.5534    2.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    0.2726    1.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9407   -1.1025    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873   -2.1488   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  5 10  1  1
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 29 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 17 45  2  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 15 49  1  0
 49 50  1  0
 50 51  1  0
 52 51  1  1
 52 53  1  0
  3 54  2  0
 53  4  1  0
 52  9  1  0
 14 12  1  0
 50 13  1  0
 35 20  1  0
 31 21  1  0
 44 28  1  0
 43 38  1  0
 49 48  2  0
M  END
>  <canonical_smiles>  (327) 
COC([C@@]1([C@@]([C@@H](CC)C2)([H])NCC3)C4=C3C(C=C([C@@H](C[C@@]/5([H])[C@]6(CO)C(OC)=O)C7=C(C[C@]6([H])N(C)CC5=C\C)C8=CC=CC=C8N7)C(OC)=C9)=C9N4C[C@]2([H])C1)=O

>  <name>  (327) 
Tabercarpamine A

>  <InChI>  (327) 
InChI=1S/C44H54N4O6/c1-7-25-15-24-20-43(41(50)53-5)39(25)45-14-13-28-29-16-30(36(52-4)19-35(29)48(21-24)40(28)43)31-17-33-26(8-2)22-47(3)37(44(33,23-49)42(51)54-6)18-32-27-11-9-10-12-34(27)46-38(31)32/h8-12,16,19,24-25,31,33,37,39,45-46,49H,7,13-15,17-18,20-23H2,1-6H3/b26-8-/t24-,25-,31+,33+,37-,39-,43-,44-/m0/s1

>  <rotatable bonds>  (327) 
6

>  <HBD>  (327) 
3

>  <HBA>  (327) 
9

>  <molwt>  (327) 
734.404335448

>  <pubchem cid>  (327) 
None

>  <species>  (327) 
T. corymbosa

>  <references>  (327) 
24773071

>  <activities>  (327) 
Growth inhibitory

$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
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   -1.7087   -2.0222   -0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    0.6776   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.1595   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    1.8535   -2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    0.7780   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    0.2375   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.2707   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.8370   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    1.3708   -1.1450 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2517    0.1932   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -2.4639    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  5 10  1  1
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 29 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 17 45  2  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 15 49  1  0
 49 50  1  0
 50 51  1  0
 52 51  1  6
 52 53  1  0
  3 54  2  0
 53  4  1  0
 52  9  1  0
 14 12  1  0
 50 13  1  0
 35 20  1  0
 31 21  1  0
 44 28  1  0
 43 38  1  0
 49 48  2  0
M  END
>  <canonical_smiles>  (328) 
COC([C@]1([C@]([C@H](CC)C2)([H])NCC3)C4=C3C(C=C([C@@H](C[C@@]/5([H])[C@]6(CO)C(OC)=O)C7=C(C[C@]6([H])N(C)CC5=C\C)C8=CC=CC=C8N7)C(OC)=C9)=C9N4C[C@@]2([H])C1)=O

>  <name>  (328) 
Tabercarpamine B

>  <InChI>  (328) 
InChI=1S/C44H54N4O6/c1-7-25-15-24-20-43(41(50)53-5)39(25)45-14-13-28-29-16-30(36(52-4)19-35(29)48(21-24)40(28)43)31-17-33-26(8-2)22-47(3)37(44(33,23-49)42(51)54-6)18-32-27-11-9-10-12-34(27)46-38(31)32/h8-12,16,19,24-25,31,33,37,39,45-46,49H,7,13-15,17-18,20-23H2,1-6H3/b26-8-/t24-,25-,31-,33-,37+,39-,43-,44+/m1/s1

>  <rotatable bonds>  (328) 
6

>  <HBD>  (328) 
3

>  <HBA>  (328) 
9

>  <molwt>  (328) 
734.404335448

>  <pubchem cid>  (328) 
None

>  <species>  (328) 
T. corymbosa

>  <references>  (328) 
24773071

>  <activities>  (328) 
Growth inhibitory

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.3585   -1.5083    3.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -0.2867    2.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -0.1648    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    1.0259    1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.1832    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.1055    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.0693    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -2.0037    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.4660    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -0.1201   -0.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8248    0.8761    0.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6429    2.0674   -0.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    3.2321    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    4.5161   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    4.8072   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.8705   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.4212   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    0.2573   -0.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6223   -0.6305    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686   -1.3375    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    1.2341   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.8193   -1.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    2.4115   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -0.6634   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -2.0872   -0.5028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6615   -2.6494   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -3.2758   -2.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -3.8192   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -2.5151   -2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -1.2304    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 26 29  2  0
  7 30  2  0
 30  3  1  0
 10  6  1  0
 25  9  1  0
 10 17  1  6
M  END
>  <canonical_smiles>  (329) 
COC1=CC=C2C(N=C3[C@@]24[C@](N(CCO)CC4)([H])[C@@](CC)(C(O)=O)C[C@H]3C(OC)=O)=C1

>  <name>  (329) 
Tabercarpamine C

>  <InChI>  (329) 
InChI=1S/C22H28N2O6/c1-4-21(20(27)28)12-14(18(26)30-3)17-22(7-8-24(9-10-25)19(21)22)15-6-5-13(29-2)11-16(15)23-17/h5-6,11,14,19,25H,4,7-10,12H2,1-3H3,(H,27,28)/t14-,19+,21+,22+/m1/s1

>  <rotatable bonds>  (329) 
6

>  <HBD>  (329) 
2

>  <HBA>  (329) 
7

>  <molwt>  (329) 
416.1947366159999

>  <pubchem cid>  (329) 
None

>  <species>  (329) 
T. corymbosa

>  <references>  (329) 
24773071

>  <activities>  (329) 
Growth inhibitory

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.1446   -1.5362    2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.2046    2.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.0076    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    1.3195    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    1.5362    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.6080   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.6721    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.5418   -0.7260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -0.8635   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.4783   -0.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0679    1.0739   -0.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7002    2.3456   -0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    2.4253    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    3.8795    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    4.6472    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    2.7786   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    1.5150   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    0.0414   -0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0376   -0.7876    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.7813    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.5968    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    1.7233    1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -0.0557    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.7721   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.3000   -2.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1644   -2.7880   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -3.4849   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -4.8581   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -3.3057   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.0245    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 26 29  2  0
  7 30  2  0
 30  3  1  0
 10  6  1  0
 25  9  1  0
 10 17  1  6
M  END
>  <canonical_smiles>  (330) 
COC1=CC=C2C(N=C3[C@@]24[C@@](N(CCO)CC4)([H])[C@@](CC)(C(O)=O)C[C@H]3C(OC)=O)=C1

>  <name>  (330) 
Tabercarpamine D

>  <InChI>  (330) 
InChI=1S/C22H28N2O6/c1-4-21(20(27)28)12-14(18(26)30-3)17-22(7-8-24(9-10-25)19(21)22)15-6-5-13(29-2)11-16(15)23-17/h5-6,11,14,19,25H,4,7-10,12H2,1-3H3,(H,27,28)/t14-,19-,21+,22+/m1/s1

>  <rotatable bonds>  (330) 
6

>  <HBD>  (330) 
2

>  <HBA>  (330) 
7

>  <molwt>  (330) 
416.1947366159999

>  <pubchem cid>  (330) 
None

>  <species>  (330) 
T. corymbosa

>  <references>  (330) 
24773071

>  <activities>  (330) 
Growth inhibitory

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.9151    1.6909   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    0.5030   -1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851    0.3202   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.8333   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -1.0702    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.0876   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    1.0667   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.8772   -0.8159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    1.2700   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    0.0309    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5489   -1.1835   -0.6892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3862   -2.2608    0.4027 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -1.8120    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.4158    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -0.8146   -0.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5322   -0.2569   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702    0.1691   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.9717   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -3.2632   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -3.7499   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -3.5309   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -1.8549    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    0.2997    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    1.6715   -0.1132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5860    2.5413    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.5840    1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    4.4852    2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    2.3016    2.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    1.2940   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 25 28  2  0
  7 29  2  0
 29  3  1  0
 10  6  1  0
 24  9  1  0
 10 14  1  1
 21 12  1  0
M  END
>  <canonical_smiles>  (331) 
COC1=CC=C2C(N=C3[C@@]24[C@](N5CC4)([H])[C@@](CC)(C(OCC5)=O)C[C@H]3C(OC)=O)=C1

>  <name>  (331) 
Tabercarpamine E

>  <InChI>  (331) 
InChI=1S/C22H26N2O5/c1-4-21-12-14(18(25)28-3)17-22(15-6-5-13(27-2)11-16(15)23-17)7-8-24(19(21)22)9-10-29-20(21)26/h5-6,11,14,19H,4,7-10,12H2,1-3H3/t14-,19+,21+,22+/m1/s1

>  <rotatable bonds>  (331) 
3

>  <HBD>  (331) 
0

>  <HBA>  (331) 
7

>  <molwt>  (331) 
398.1841719319999

>  <pubchem cid>  (331) 
None

>  <species>  (331) 
T. corymbosa

>  <references>  (331) 
24773071

>  <activities>  (331) 
Growth inhibitory

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.1497    0.8367   -2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    0.2454   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.1157   -0.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8556   -0.5631   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -1.8311   -1.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -2.5129    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -3.0433    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.1655   -2.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    1.3449    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    2.1894    0.9192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9382    3.2652   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    4.1355    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    5.1702   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.3747   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    1.2374    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    1.5142    0.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    0.3138    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    0.0759    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -1.2079    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -1.4294   -0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -2.7081   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -2.2762    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -2.0226    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.7395    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.0854    1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5753   -0.6816    0.7587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9416   -2.0121    0.4828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -2.1701    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.7012    2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 26  3  1  0
 27  7  1  0
 25 15  1  0
 24 17  1  0
 25 29  1  1
M  END
>  <canonical_smiles>  (332) 
CC[C@]1(C(OCC2)=O)C[C@@H](C(OC)=O)C3=NC4=CC(OC)=CC=C4[C@]35[C@]1([H])N2CC5

>  <name>  (332) 
Tabercarpamine F

>  <InChI>  (332) 
InChI=1S/C22H26N2O5/c1-4-21-12-14(18(25)28-3)17-22(15-6-5-13(27-2)11-16(15)23-17)7-8-24(19(21)22)9-10-29-20(21)26/h5-6,11,14,19H,4,7-10,12H2,1-3H3/t14-,19-,21+,22+/m1/s1

>  <rotatable bonds>  (332) 
3

>  <HBD>  (332) 
0

>  <HBA>  (332) 
7

>  <molwt>  (332) 
398.184171932

>  <pubchem cid>  (332) 
None

>  <species>  (332) 
T. corymbosa

>  <references>  (332) 
24773071

>  <activities>  (332) 
Growth inhibitory

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.2613   -3.0920    2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -1.6513    2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -1.4505    0.6934 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3276    0.0275    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    0.4785    1.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.9132    1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    2.4761    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.2002   -0.6954 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1786    1.4876   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    2.6679   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    3.8925   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    1.4752   -2.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573    0.2887   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    1.2979    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    0.9862    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    1.6464    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.0817    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.1093    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422   -0.6352    0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -1.8401   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -0.7703   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.1960   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.6085   -0.7407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -1.8187   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.1709   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -2.1650    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -0.9229   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -2.4885   -2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  2  0
 26  3  1  0
 14  7  1  0
 27  8  1  0
 23 13  1  0
 22 15  1  0
M  END
>  <canonical_smiles>  (333) 
CC([H])([H])[C@]1([H])C(NCC2)[C@]3(C(OC)=O)C4=C2C5=CC=C(OC)C=C5N4C(C(C1)C3)=C

>  <name>  (333) 
Tabercarpamine G

>  <InChI>  (333) 
InChI=1S/C23H28N2O3/c1-5-14-10-15-12-23(22(26)28-4)20(14)24-9-8-18-17-7-6-16(27-3)11-19(17)25(13(15)2)21(18)23/h6-7,11,14-15,20,24H,2,5,8-10,12H2,1,3-4H3/t14-,15?,20?,23-/m0/s1

>  <rotatable bonds>  (333) 
3

>  <HBD>  (333) 
1

>  <HBA>  (333) 
5

>  <molwt>  (333) 
380.209992756

>  <pubchem cid>  (333) 
None

>  <species>  (333) 
T. corymbosa

>  <references>  (333) 
24773071

>  <activities>  (333) 
Growth inhibitory

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.1080    1.7530   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    2.4014   -0.1017 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2391    2.8586    0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    0.9063    0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3663    0.0681   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    0.8531   -1.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.1273   -2.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -0.4441   -2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -0.9739    0.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6603   -2.3034   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -3.3869   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -4.6799   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -2.4236   -1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.4647   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.2822   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.1533   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    0.4974   -1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055    0.9090   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    1.0018    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347    1.4237    0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    1.5515    2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    0.6535    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    0.2408    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -0.1434    0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -0.1562    2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0928    2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    1.2769    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.1647    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.3453    3.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
  4 27  1  1
 15  8  1  0
 28  9  1  0
 24 14  1  0
 23 16  1  0
M  END
>  <canonical_smiles>  (334) 
C[C@@](O)([H])[C@]1([H])C(NCC2)[C@]3(C(OC)=O)C4=C2C5=CC=C(OC)C=C5N4C(C(C1)C3)=C

>  <name>  (334) 
Tabercarpamine H

>  <InChI>  (334) 
InChI=1S/C23H28N2O4/c1-12-14-9-18(13(2)26)20-23(11-14,22(27)29-4)21-17(7-8-24-20)16-6-5-15(28-3)10-19(16)25(12)21/h5-6,10,13-14,18,20,24,26H,1,7-9,11H2,2-4H3/t13-,14?,18+,20?,23-/m0/s1

>  <rotatable bonds>  (334) 
3

>  <HBD>  (334) 
2

>  <HBA>  (334) 
6

>  <molwt>  (334) 
396.204907376

>  <pubchem cid>  (334) 
None

>  <species>  (334) 
T. corymbosa

>  <references>  (334) 
24773071

>  <activities>  (334) 
Growth inhibitory

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.2185    0.7737    2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.8378    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    1.4704    0.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4978    0.0305    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.4090    1.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -1.7393    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -2.2086    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -0.2758   -0.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7588   -1.7121   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -2.1906   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -3.5452   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -2.3971   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -0.2373   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -1.1109    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.7368    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.2486    1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -0.6285    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.4490    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    1.0087    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    2.1216    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.9609    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.3549    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    0.6477   -0.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.7014   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.0111   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    2.1987   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    0.6476   -1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.2256   -2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  2  0
 26  3  1  0
 14  7  1  0
 27  8  1  0
 23 13  1  0
 22 15  1  0
M  END
>  <canonical_smiles>  (335) 
CC([H])([H])[C@]1([H])C(NCC2)[C@]3(C(OC)=O)C4=C2C5=CC=C(OC)C=C5N4C(C(C1)C3)=O

>  <name>  (335) 
Tabercarpamine I

>  <InChI>  (335) 
InChI=1S/C22H26N2O4/c1-4-12-9-13-11-22(21(26)28-3)18(12)23-8-7-16-15-6-5-14(27-2)10-17(15)24(19(16)22)20(13)25/h5-6,10,12-13,18,23H,4,7-9,11H2,1-3H3/t12-,13?,18?,22-/m0/s1

>  <rotatable bonds>  (335) 
3

>  <HBD>  (335) 
1

>  <HBA>  (335) 
6

>  <molwt>  (335) 
382.189257312

>  <pubchem cid>  (335) 
None

>  <species>  (335) 
T. corymbosa

>  <references>  (335) 
24773071

>  <activities>  (335) 
Growth inhibitory

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.6509   -0.5855   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.9686   -1.8314 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4827    1.4690   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    0.8380   -0.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5758   -0.2961   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.6005   -0.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -2.2333   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -2.4054   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.1381    0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7876   -1.3420    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.7891    2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.9435    3.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.9625    1.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.0462    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -1.0565   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -0.5633   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -1.1510   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -0.3428   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    0.9968   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.5697   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    0.7503   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    1.0493    0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.2539    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    2.2619    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    2.0316   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.0539    1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    3.2130    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  2  0
  4 25  1  6
 15  8  1  0
 26  9  1  0
 22 14  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (336) 
C[C@@](O)([H])[C@]1([H])C(NCC2)[C@]3(C(OC)=O)C4=C2C5=CC=CC=C5N4C(C(C1)C3)=C

>  <name>  (336) 
Tabercarpamine J

>  <InChI>  (336) 
InChI=1S/C22H26N2O3/c1-12-14-10-17(13(2)25)19-22(11-14,21(26)27-3)20-16(8-9-23-19)15-6-4-5-7-18(15)24(12)20/h4-7,13-14,17,19,23,25H,1,8-11H2,2-3H3/t13-,14?,17+,19?,22-/m0/s1

>  <rotatable bonds>  (336) 
2

>  <HBD>  (336) 
2

>  <HBA>  (336) 
5

>  <molwt>  (336) 
366.194342692

>  <pubchem cid>  (336) 
None

>  <species>  (336) 
T. corymbosa

>  <references>  (336) 
24773071

>  <activities>  (336) 
Growth inhibitory

$$$$

     RDKit          2D

 58 67  0  0  0  0  0  0  0  0999 V2000
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   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -7.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -8.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3322   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083   -9.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596  -10.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600  -12.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624  -11.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370  -13.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435  -13.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245  -12.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010  -10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050  -14.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795  -15.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950  -12.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605  -14.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910  -15.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565  -16.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561  -14.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -8.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 21 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 14 36  1  0
 36 37  2  0
 10 38  2  0
 38 39  1  0
  9 40  1  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 43 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  1  0
 48 47  1  6
 48 49  1  0
 46 50  1  1
 50 51  1  0
 44 52  1  0
 52 53  1  1
 53 54  1  0
 54 55  1  0
 54 56  2  0
  2 57  1  0
 57 58  1  0
 45  3  1  0
 49  3  1  0
 39  4  1  0
 38  6  1  0
 28 11  1  0
 20 13  1  0
 25 20  1  0
 31 27  1  0
 35 30  1  0
 52 48  1  0
M  END
>  <canonical_smiles>  (337) 
O=C([C@]12C3=C(C4=CC=C(C([C@@H]5C[C@@]6([H])C(CN(COC[C@@]67C(OC)=O)C7CC8=C5NC9=C8C=CC=C9)C=C)=C4N3)OC)CCN([C@@]1([H])[C@](C[C@@]%10([H])C2)([H])CC)[C@@]%10(CC(C)=O)[H])OC

>  <name>  (337) 
Tabercorine A

>  <InChI>  (337) 
InChI=1S/C47H56N4O7/c1-7-26-18-28-21-46(44(53)56-5)42-31(15-16-51(43(26)46)36(28)17-25(3)52)30-13-14-37(55-4)39(41(30)49-42)33-19-34-27(8-2)22-50-24-58-23-47(34,45(54)57-6)38(50)20-32-29-11-9-10-12-35(29)48-40(32)33/h8-14,26-28,33-34,36,38,43,48-49H,2,7,15-24H2,1,3-6H3/t26-,27?,28+,33+,34+,36-,38?,43+,46-,47-/m1/s1

>  <rotatable bonds>  (337) 
8

>  <HBD>  (337) 
2

>  <HBA>  (337) 
9

>  <molwt>  (337) 
788.414900132

>  <pubchem cid>  (337) 
None

>  <species>  (337) 
T. corymbosa

>  <references>  (337) 
25449423

>  <activities>  (337) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 55 64  0  0  0  0  0  0  0  0999 V2000
   -2.0500    4.1841   -1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    3.5695   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    2.4362   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.5218   -1.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2176    2.3237   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.3731   -0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1290    1.4471    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    2.0341    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9682   -2.2759    0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8105   -3.2831   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725   -1.8056   -0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5120   -1.9384    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5763   -2.9420    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -0.0577   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4752   -2.0413   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -2.1794   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -0.9211   -0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -3.3803    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -4.4948    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -4.4207   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -3.2187   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 21  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 25 28  2  0
 24 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  1  0
 40 43  2  0
 39 44  1  0
 44 45  1  0
 45 46  1  0
 38 47  1  0
 47 48  1  0
 36 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 48  3  1  0
 39  4  1  0
 14  7  1  0
 17 13  1  0
 24 16  1  0
 30 22  1  0
 32 23  1  0
 51 35  1  0
 47 46  1  0
 55 49  1  0
M  END
>  <canonical_smiles>  (338) 
C/C=C1[C@@]2([H])C[C@@H](C3=C(OC)C=CC4=C3N=C5[C@@]4(O)CCN(C6)[C@]7([H])[C@@]5(C(OC)=O)C[C@]6([H])C[C@]7([H])CC)C8=C(C[C@]([C@]2(C(OC)=O)COC9)([H])N9C\1)C%10=C(N8)C=CC=C%10

>  <name>  (338) 
Tabercorine B

>  <InChI>  (338) 
InChI=1S/C44H52N4O7/c1-6-25-16-24-19-42(40(49)53-4)38(25)47(20-24)15-14-44(51)30-12-13-33(52-3)35(37(30)46-39(42)44)29-17-31-26(7-2)21-48-23-55-22-43(31,41(50)54-5)34(48)18-28-27-10-8-9-11-32(27)45-36(28)29/h7-13,24-25,29,31,34,38,45,51H,6,14-23H2,1-5H3/b26-7-/t24-,25-,29-,31+,34-,38-,42-,43-,44+/m0/s1

>  <rotatable bonds>  (338) 
5

>  <HBD>  (338) 
2

>  <HBA>  (338) 
10

>  <molwt>  (338) 
748.383600004

>  <pubchem cid>  (338) 
None

>  <species>  (338) 
T. corymbosa

>  <references>  (338) 
32356659;25449423;29319316

>  <activities>  (338) 
Antiproliferative;Cytotoxicity;Inhibitory;Lysosomal acidification

$$$$

     RDKit          3D

 55 64  0  0  0  0  0  0  0  0999 V2000
   -4.0210    0.4082    3.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.3231    3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -1.4810    2.8883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3466   -0.5966    1.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8242   -0.3185    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    1.1934    1.2227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1551    1.9462    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    3.3214    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    4.0055    1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    5.4201    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    4.0700    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    3.4796   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    2.1000   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    1.3223    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    0.0356    0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.0776   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.2186   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    1.6028   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    0.9757   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.3561   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.5241    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.1489   -1.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4893   -1.4027   -0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8563   -2.0451   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -3.2955   -2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -3.8538   -3.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -1.4356   -2.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.3621    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -2.0820    1.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8744   -2.6233    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -2.7165   -0.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0069   -2.4611   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -3.8437   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    1.5535    2.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.6121    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    1.1578    0.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5584   -0.1139   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -1.4552    0.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5095   -0.9028    1.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196   -0.9007    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -1.8983    2.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9144   -3.1342    1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -3.1173    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -1.8744    0.5836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7834   -1.8448   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -2.9790   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -3.1916   -2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -0.9808   -1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    2.4387   -0.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    2.7663   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    2.0932   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758    2.1843   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894    3.0436   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    3.7596   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    3.6318   -2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 20  1  1
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  1  0
  6 34  1  1
  6 35  1  0
 35 36  1  0
 36 37  1  6
 38 37  1  6
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 45 48  2  0
 35 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 41  3  1  0
 44  4  1  0
 14  7  1  0
 17 13  1  0
 23 16  1  0
 29 21  1  0
 31 22  1  0
 51 36  1  0
 44 38  1  0
 55 50  1  0
M  END
>  <canonical_smiles>  (339) 
CC[C@@H]1[C@@]2([H])C[C@](C3=C(OC)C=CC4=C3NC5=C4CCN(C6)[C@]7([H])[C@@]5(C(OC)=O)C[C@@]6([H])C[C@]7([H])CC)(O)C([C@@H]8C[C@]9([H])N(C)[C@H]1OC[C@@]92C(OC)=O)=NC%10=C8C=CC=C%10

>  <name>  (339) 
Tabercorymine A

>  <InChI>  (339) 
InChI=1S/C44H54N4O7/c1-7-24-17-23-19-42(40(49)53-5)36-28(15-16-48(21-23)38(24)42)27-13-14-32(52-4)34(35(27)46-36)44(51)20-30-25(8-2)39-47(3)33(43(30,22-55-39)41(50)54-6)18-29-26-11-9-10-12-31(26)45-37(29)44/h9-14,23-25,29-30,33,38-39,46,51H,7-8,15-22H2,1-6H3/t23-,24+,25-,29-,30-,33+,38+,39+,42-,43+,44-/m1/s1

>  <rotatable bonds>  (339) 
6

>  <HBD>  (339) 
2

>  <HBA>  (339) 
10

>  <molwt>  (339) 
750.399250068

>  <pubchem cid>  (339) 
None

>  <species>  (339) 
T. corymbosa

>  <references>  (339) 
28876071

>  <activities>  (339) 
Antiproliferative

$$$$

     RDKit          2D

 56 66  0  0  0  0  0  0  0  0999 V2000
   -4.4478   -9.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -8.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -7.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -6.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1925   -5.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7753   -6.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0147   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9905   -8.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4124  -11.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5079   -9.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962   -9.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268  -10.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874  -11.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360  -10.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4087  -12.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -6.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -3.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1428   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -6.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5818   -7.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -9.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -8.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 21  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 25 28  2  0
 24 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
  7 35  1  6
  7 36  1  0
 36 37  2  0
 37 38  1  0
 39 38  1  1
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 46 49  2  0
 37 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
  4  3  1  6
 42  4  1  0
 45  5  1  0
 15  8  1  0
 18 14  1  0
 24 17  1  0
 30 22  1  0
 32 23  1  0
 52 36  1  0
 45 39  1  0
 56 50  1  0
M  END
>  <canonical_smiles>  (340) 
C[C@H](O1)[C@]21[C@@]3([H])C[C@@](C4=C(OC)C=CC5=C4NC6=C5CCN(C7)[C@]8([H])[C@@]6(C(OC)=O)C[C@@]7([H])C[C@]8([H])CC)(O)C9=C(C[C@]%10([H])N(C)[C@H]2OC[C@@]%103C(OC)=O)C%11=C(N9)C=CC=C%11

>  <name>  (340) 
Tabercorymine B

>  <InChI>  (340) 
InChI=1S/C44H52N4O8/c1-7-24-16-23-18-41(39(49)53-5)35-27(14-15-48(20-23)37(24)41)26-12-13-30(52-4)33(34(26)46-35)43(51)19-31-42(40(50)54-6)21-55-38(44(31)22(2)56-44)47(3)32(42)17-28-25-10-8-9-11-29(25)45-36(28)43/h8-13,22-24,31-32,37-38,45-46,51H,7,14-21H2,1-6H3/t22-,23+,24-,31-,32-,37-,38-,41+,42-,43-,44-/m0/s1

>  <rotatable bonds>  (340) 
5

>  <HBD>  (340) 
3

>  <HBA>  (340) 
10

>  <molwt>  (340) 
764.378514624

>  <pubchem cid>  (340) 
None

>  <species>  (340) 
T. corymbosa

>  <references>  (340) 
28876071

>  <activities>  (340) 
Antiproliferative

$$$$

     RDKit          2D

 59 68  0  0  0  0  0  0  0  0999 V2000
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   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9098   -8.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -8.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788  -10.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342  -10.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -9.4343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601  -10.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859  -12.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511  -13.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904  -13.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646  -12.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994  -11.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736  -10.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654  -10.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -11.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5047  -13.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142  -12.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387  -13.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5107  -12.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4582  -10.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1338  -10.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618  -11.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4198  -10.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9704   -9.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714   -8.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671   -9.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7303  -10.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0547  -10.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271  -13.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092  -12.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4504  -14.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862  -14.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -7.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -2.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 19 23  1  1
 23 24  1  0
 17 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 29 28  1  6
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  6
 44 51  1  0
 51 52  1  0
 32 53  1  6
 53 54  1  0
 54 55  1  0
 53 56  2  0
 27 57  2  0
  2 58  1  0
 58 59  1  0
 18  3  1  0
 22  3  1  0
 14  4  1  0
 13  6  1  0
 25 21  1  0
 34 29  1  0
 49 30  1  0
 36 31  1  0
 47 39  1  0
 46 41  1  0
M  END
>  <canonical_smiles>  (341) 
O=C([C@]12C3=C(C4=CC(OC)=CC=C4N3)CC[N@]([C@H]1[C@H](C[C@@]5(C2)[H])CC)[C@@H]5CC(C[C@@H]6[N@]7[C@@H]8[C@](C[C@@]6(C[C@H]8CC)[H])(C9=NC%10=CC=C(C=C%10[C@@]9(CC7)O)OC)C(OC)=O)=O)OC

>  <name>  (341) 
Tabercrassine A

>  <InChI>  (341) 
InChI=1S/C47H58N4O8/c1-7-25-17-27-23-45(43(53)58-5)39-32(33-21-30(56-3)9-11-35(33)48-39)13-15-50(40(25)45)37(27)19-29(52)20-38-28-18-26(8-2)41-46(24-28,44(54)59-6)42-47(55,14-16-51(38)41)34-22-31(57-4)10-12-36(34)49-42/h9-12,21-22,25-28,37-38,40-41,48,55H,7-8,13-20,23-24H2,1-6H3/t25-,26+,27+,28-,37+,38-,40-,41-,45+,46+,47+/m0/s1

>  <rotatable bonds>  (341) 
10

>  <HBD>  (341) 
2

>  <HBA>  (341) 
11

>  <molwt>  (341) 
806.4254648160003

>  <pubchem cid>  (341) 
None

>  <species>  (341) 
T. crassa

>  <references>  (341) 
36675001

>  <activities>  (341) 
Cytotoxicity

$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.2137   -1.3986   -1.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.4892   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.2398   -0.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.8356   -0.7462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3927   -1.9771   -0.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2557   -2.2575    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -2.6959    1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -1.6384   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -0.2228   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    0.3275   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    1.6468   -0.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    2.2312   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -0.4627   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.6513    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    2.0503    0.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    2.5914    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.5328    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    1.8698   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    3.2074   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    4.2020    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    3.8984    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.2936    0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6281   -0.2443    1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.2392    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -3.2451   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -3.6571   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -1.8993    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  1
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  1
 23 24  1  0
  5 25  1  0
 25 26  1  0
  2 27  1  0
 24  3  1  0
 22  4  1  0
 21 16  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (342) 
O=C(N1[C@H]2[C@@](C=O)(CC(C(OC)=O)=C(NC3=C4C=CC=C3)[C@@]24CC1)CC)C

>  <name>  (342) 
Tabercrassine C

>  <InChI>  (342) 
InChI=1S/C21H24N2O4/c1-4-20(12-24)11-14(18(26)27-3)17-21(9-10-23(13(2)25)19(20)21)15-7-5-6-8-16(15)22-17/h5-8,12,19,22H,4,9-11H2,1-3H3/t19-,20+,21-/m0/s1

>  <rotatable bonds>  (342) 
3

>  <HBD>  (342) 
1

>  <HBA>  (342) 
5

>  <molwt>  (342) 
368.173607248

>  <pubchem cid>  (342) 
None

>  <species>  (342) 
T. crassa

>  <references>  (342) 
36675001

>  <activities>  (342) 
Cytotoxicity

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.8523    0.7529    1.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6508    0.5329    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.6273    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -2.0218    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -2.4541    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.2930   -0.1590 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2309   -1.2022   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -0.5567   -0.8423 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2896   -0.8902    1.3196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8496   -0.6679    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    0.0683    0.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5607    1.4450    0.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.3110   -0.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1107    0.9345   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    0.3098   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    1.1274   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.2334    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -0.9252    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758   -0.2663   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.1122   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    1.8356    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.1439    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.5645    0.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  9  1  1  0
 16  1  1  0
 23  2  1  0
 13  7  1  0
 22 17  1  0
M  CHG  2   6   1   8  -1
M  END
>  <canonical_smiles>  (343) 
[H][C@@]12C3=C(CC[N+](C4)([O-])[C@]1([H])C[C@@H](O)[C@@]4(CC)C2)C5=CC=CC=C5N3

>  <name>  (343) 
Taberdine L

>  <InChI>  (343) 
InChI=1S/C19H24N2O2/c1-2-19-10-14-16(9-17(19)22)21(23,11-19)8-7-13-12-5-3-4-6-15(12)20-18(13)14/h3-6,14,16-17,20,22H,2,7-11H2,1H3/t14-,16+,17+,19-,21?/m0/s1

>  <rotatable bonds>  (343) 
1

>  <HBD>  (343) 
2

>  <HBA>  (343) 
2

>  <molwt>  (343) 
312.18377800800005

>  <pubchem cid>  (343) 
None

>  <species>  (343) 
T. divaricata

>  <references>  (343) 
34933610

>  <activities>  (343) 
Cytotoxicity

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.6819   -2.9658    1.2938 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2096   -1.9704    0.5144 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8202   -1.6241    1.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3297   -0.4157    2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    0.9708    1.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2298    1.1751    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    0.2027    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.4398   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    1.6827   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    1.8773   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031    0.8529   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -0.3749   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -0.5938   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    2.6574    0.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    2.4079    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -1.0318   -0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9481   -1.4033   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -2.5984   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -1.9749   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -0.9343    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.3359    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.9693   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    2.3156   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  6
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18  2  1  0
  5 21  1  6
 15  6  1  0
 16  7  1  0
 13  8  1  0
M  CHG  2   1  -1   2   1
M  END
>  <canonical_smiles>  (344) 
[O-][N+]1([C@](C[C@]/2([H])C3=C4C5=C(C=CC=C5)N=C3)([H])[C@@]4(CC1)O)CC2=C\C

>  <name>  (344) 
Taberdine M

>  <InChI>  (344) 
InChI=1S/C19H20N2O2/c1-2-12-11-21(23)8-7-19(22)17(21)9-14(12)15-10-20-16-6-4-3-5-13(16)18(15)19/h2-6,10,14,17,22H,7-9,11H2,1H3/b12-2-/t14-,17-,19+,21?/m0/s1

>  <rotatable bonds>  (344) 
0

>  <HBD>  (344) 
1

>  <HBA>  (344) 
3

>  <molwt>  (344) 
308.15247788

>  <pubchem cid>  (344) 
None

>  <species>  (344) 
T. divaricata

>  <references>  (344) 
34933610

>  <activities>  (344) 
Cytotoxicity

$$$$

     RDKit          3D

 48 55  0  0  0  0  0  0  0  0999 V2000
    5.2346    0.1998    1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.1635    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.8557    0.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5688   -0.1738   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -0.8087   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.7174   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -1.6501   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -2.4710   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -2.4367   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -1.2581   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -0.6178    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    0.4306    0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    0.4764   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -0.5408   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.7948   -2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3273    1.3389   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -1.0512    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -0.2478    3.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8902    0.1137    2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597    1.4662    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7820    1.1087    3.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017    1.8172    1.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329   -0.8850    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -2.2949    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -2.1371    2.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -3.3549   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -3.4084   -2.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.5611   -2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -4.1452   -2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -5.0419   -3.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -0.7398    0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.5011   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.9755   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.8149   -1.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.2295   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    2.4635    0.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9492    1.5384    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    3.9391    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    3.3583    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    4.1064   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.6601   -1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    1.7279   -0.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3165   -0.6144    2.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.3602    3.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  2  0
 21 27  2  0
 27 28  1  0
 19 29  2  0
  8 30  2  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 33 34  1  0
  7 35  1  0
  5 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 39  1  6
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 43  1  1
  2 47  1  0
 47 48  1  0
 46  3  1  0
 41  3  1  0
 35  4  1  0
 32  6  1  0
 14 10  1  0
 18 13  1  0
 25 20  1  0
 46 38  1  0
M  END
>  <canonical_smiles>  (345) 
O=C([C@]12C3=C(C4=C(C(CC5=C(NC6=C5C=CC=C6)C([C@@]7(/C(C(NCC7)=O)=C\C)[H])=C)=C(C=C4)OC)N3)CCN8C[C@]([H])(C2)CC(C([H])C)[C@]81[H])OC

>  <name>  (345) 
Taberdisine A

>  <InChI>  (345) 
InChI=1S/C40H46N4O4/c1-6-24-18-23-20-40(39(46)48-5)36-29(15-17-44(21-23)37(24)40)28-12-13-33(47-4)31(35(28)43-36)19-30-27-10-8-9-11-32(27)42-34(30)22(3)26-14-16-41-38(45)25(26)7-2/h7-13,23-24,26,37,42-43H,3,6,14-21H2,1-2,4-5H3,(H,41,45)/b25-7+/t23-,24?,26+,37-,40+/m0/s1

>  <rotatable bonds>  (345) 
7

>  <HBD>  (345) 
3

>  <HBA>  (345) 
5

>  <molwt>  (345) 
646.3519059520002

>  <pubchem cid>  (345) 
None

>  <species>  (345) 
T.divaricata

>  <references>  (345) 
38570006

>  <activities>  (345) 
Cytotoxicity

$$$$

     RDKit          3D

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   -4.0929    1.7636    3.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.7584    1.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9702    0.7510   -1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780    1.5781   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  2  0
 21 27  2  0
 27 28  1  0
 19 29  2  0
  8 30  2  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 33 34  1  0
  7 35  1  0
  5 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 39  1  6
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 47 43  1  1
  2 48  1  0
 48 49  1  0
 47  3  1  0
 41  3  1  0
 35  4  1  0
 32  6  1  0
 14 10  1  0
 18 13  1  0
 25 20  1  0
 47 38  1  0
M  END
>  <canonical_smiles>  (346) 
O=C([C@]12C3=C(C4=C(C(CC5=C(NC6=C5C=CC=C6)C([C@@]7(/C(C(NCC7)=O)=C\C)[H])=C)=C(C=C4)OC)N3)CCN8C[C@]([H])(C2)CC([C@@H](C)O)[C@]81[H])OC

>  <name>  (346) 
Taberdisine B

>  <InChI>  (346) 
InChI=1S/C40H46N4O5/c1-6-24-25(13-15-41-38(24)46)21(2)34-30(26-9-7-8-10-32(26)42-34)18-31-33(48-4)12-11-27-28-14-16-44-20-23-17-29(22(3)45)37(44)40(19-23,39(47)49-5)36(28)43-35(27)31/h6-12,22-23,25,29,37,42-43,45H,2,13-20H2,1,3-5H3,(H,41,46)/b24-6+/t22-,23+,25-,29?,37+,40-/m1/s1

>  <rotatable bonds>  (346) 
7

>  <HBD>  (346) 
4

>  <HBA>  (346) 
6

>  <molwt>  (346) 
662.3468205720002

>  <pubchem cid>  (346) 
None

>  <species>  (346) 
T.divaricata

>  <references>  (346) 
38570006

>  <activities>  (346) 
Cytotoxicity

$$$$

     RDKit          3D

 57 67  0  0  0  0  0  0  0  0999 V2000
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   -8.7099    1.1232    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8481    0.2163    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2264   -0.3771    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645    1.4769    0.6035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5828   -0.9312    3.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -0.9777    4.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  6
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 27 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
  5 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 49 48  1  6
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  1
 53 54  1  0
 52 55  1  0
  2 56  1  0
 56 57  1  0
 55  3  1  0
 50  3  1  0
 12  4  1  0
 11  6  1  0
 15  8  1  1
 24 14  1  0
 20 16  1  1
 32 19  1  0
 44 19  1  0
 44 34  1  0
 55 47  1  6
M  END
>  <canonical_smiles>  (347) 
O=C([C@]12C3=C(C4=CC5=C(C=C4N3)O[C@@H]6[C@@H]5N7CC[C@]89[C@H]7[C@](CC)([C@H]6O)CC(C(OC)=O)=C8NC%10=C(OC)C(OC)=C(O)C=C9%10)CCN%11C[C@@](C2)([H])C[C@@H](CC)[C@]%111[H])OC

>  <name>  (347) 
Taberdisine C

>  <InChI>  (347) 
InChI=1S/C44H52N4O9/c1-7-21-13-20-17-44(41(52)56-6)35-22(9-11-47(19-20)37(21)44)23-14-24-29(16-27(23)45-35)57-34-31(24)48-12-10-43-26-15-28(49)32(53-3)33(54-4)30(26)46-36(43)25(39(51)55-5)18-42(8-2,38(34)50)40(43)48/h14-16,20-21,31,34,37-38,40,45-46,49-50H,7-13,17-19H2,1-6H3/t20-,21+,31+,34+,37-,38-,40+,42-,43+,44+/m0/s1

>  <rotatable bonds>  (347) 
6

>  <HBD>  (347) 
4

>  <HBA>  (347) 
12

>  <molwt>  (347) 
780.3734292439999

>  <pubchem cid>  (347) 
None

>  <species>  (347) 
T.divaricata

>  <references>  (347) 
38570006

>  <activities>  (347) 
Cytotoxicity

$$$$

     RDKit          3D

 58 68  0  0  0  0  0  0  0  0999 V2000
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   -3.5778   -0.0609    0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1471    1.6431   -3.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9853    2.7194   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6709   -1.1817    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1353   -1.1559    2.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2598    2.4070   -4.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    3.7887   -4.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4388    1.7571    2.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    3.0461    3.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312    0.5064    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    0.6217    0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1058    0.5921    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245    1.5541    2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    1.6166    3.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620   -0.2753    1.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 29 42  1  0
 42 43  1  0
 19 44  1  6
 44 45  1  0
 18 46  1  1
 15 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 47 51  1  0
 51 52  1  0
 12 53  2  0
 53 54  1  0
 54 55  1  1
 55 56  1  0
 56 57  1  0
 55 58  2  0
  9  3  1  0
 54  4  1  0
 54  8  1  0
 49 13  1  0
 21 16  1  0
 17 46  1  1
 37 19  1  0
 24 20  1  0
 35 24  1  0
 33 25  1  0
 53 50  1  0
M  END
>  <canonical_smiles>  (348) 
CC[C@@H]1[C@]2([H])N(C[C@](C3)([H])C1)CCC(C4=CC([C@@H]5[C@@H]6[C@H]([C@@]7([C@@H]8N5CC[C@@]89C%10=CC(O)=C(C(OC)=C%10NC9=C(C7)C(OC)=O)OC)CC)O6)=C(C=C4N%11)OC)=C%11[C@@]23C(OC)=O

>  <name>  (348) 
Taberdisine D

>  <InChI>  (348) 
InChI=1S/C45H54N4O9/c1-8-22-14-21-18-45(42(52)57-7)36-23(10-12-48(20-21)38(22)45)24-15-25(30(53-3)17-28(24)46-36)32-35-39(58-35)43(9-2)19-26(40(51)56-6)37-44(11-13-49(32)41(43)44)27-16-29(50)33(54-4)34(55-5)31(27)47-37/h15-17,21-22,32,35,38-39,41,46-47,50H,8-14,18-20H2,1-7H3/t21-,22+,32-,35-,38+,39-,41+,43-,44+,45-/m1/s1

>  <rotatable bonds>  (348) 
8

>  <HBD>  (348) 
3

>  <HBA>  (348) 
12

>  <molwt>  (348) 
794.3890793080001

>  <pubchem cid>  (348) 
None

>  <species>  (348) 
T.divaricata

>  <references>  (348) 
38570006

>  <activities>  (348) 
Cytotoxicity

$$$$

     RDKit          3D

 58 68  0  0  0  0  0  0  0  0999 V2000
    7.8764   -1.6723    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -1.6342   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310   -0.3241   -0.7756 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9054   -0.5010   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -0.3738    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -0.6336    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.6667    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.9781    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.9929    2.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 11 12  1  0
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 15 11  1  1
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 29 30  1  0
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 43 44  1  0
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 14  4  1  0
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 56 48  1  6
M  END
>  <canonical_smiles>  (349) 
O=C([C@@]12C3=C(C4=CC(OC)=C(C=C4N3)[C@@H]5[C@@H]6[C@H]([C@@]7([C@@H]8N5CC[C@@]89C%10=CC(O)=C(C(OC)=C%10NC9=C(C7)C(OC)=O)OC)CC)O6)CCN%11C[C@@](C2)([H])C[C@@H](CC)[C@@]%111[H])OC

>  <name>  (349) 
Taberdisine E

>  <InChI>  (349) 
InChI=1S/C45H54N4O9/c1-8-22-14-21-18-45(42(52)57-7)36-23(10-12-48(20-21)38(22)45)24-16-30(53-3)25(15-28(24)46-36)32-35-39(58-35)43(9-2)19-26(40(51)56-6)37-44(11-13-49(32)41(43)44)27-17-29(50)33(54-4)34(55-5)31(27)47-37/h15-17,21-22,32,35,38-39,41,46-47,50H,8-14,18-20H2,1-7H3/t21-,22+,32+,35+,38+,39+,41-,43+,44-,45-/m0/s1

>  <rotatable bonds>  (349) 
8

>  <HBD>  (349) 
3

>  <HBA>  (349) 
12

>  <molwt>  (349) 
794.389079308

>  <pubchem cid>  (349) 
None

>  <species>  (349) 
T.divaricata

>  <references>  (349) 
38570006

>  <activities>  (349) 
Cytotoxicity

$$$$

     RDKit          3D

 55 65  0  0  0  0  0  0  0  0999 V2000
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   -0.2647   -0.4317   -3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3733    4.5720    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  2  0
 28 29  1  0
 21 30  1  1
 30 31  1  0
 20 32  1  1
 17 33  1  0
 33 34  1  0
 14 35  1  0
 11 36  1  0
  8 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
  5 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  6
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  6
 51 52  1  0
 50 53  1  0
  2 54  1  0
 54 55  1  0
 53  3  1  0
 48  3  1  0
 40  4  1  0
 39  6  1  0
 35 10  2  0
 29 13  1  0
 15 34  1  6
 28 15  1  0
 21 16  1  0
 32 19  1  0
 53 45  1  6
M  END
>  <canonical_smiles>  (350) 
O=C([C@]12C3=C(C4=CC(CC5=C(C=C6C([C@@]78[C@H]9N(C[C@@H]%10[C@H]([C@]9(CC(C(OC)=O)=C8N6)CC)O%10)CC7)=C5)O)=C(C=C4N3)OC)CCN%11C[C@](C2)([H])C[C@H](CC)[C@]%111[H])OC

>  <name>  (350) 
Taberdisine F

>  <InChI>  (350) 
InChI=1S/C44H52N4O7/c1-6-23-12-22-18-44(41(51)54-5)35-26(8-10-47(20-22)37(23)44)27-14-25(33(52-3)17-30(27)45-35)13-24-15-29-31(16-32(24)49)46-36-28(39(50)53-4)19-42(7-2)38-34(55-38)21-48-11-9-43(29,36)40(42)48/h14-17,22-23,34,37-38,40,45-46,49H,6-13,18-21H2,1-5H3/t22-,23+,34-,37+,38-,40+,42-,43+,44-/m1/s1

>  <rotatable bonds>  (350) 
7

>  <HBD>  (350) 
3

>  <HBA>  (350) 
10

>  <molwt>  (350) 
748.383600004

>  <pubchem cid>  (350) 
None

>  <species>  (350) 
T.divaricata

>  <references>  (350) 
38570006

>  <activities>  (350) 
Cytotoxicity

$$$$

     RDKit          3D

 59 69  0  0  0  0  0  0  0  0999 V2000
   -5.0883   -4.7874   -1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110   -3.4124   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6803   -3.4295   -3.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9911   -3.5577   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7356   -0.6840    2.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -0.4569    3.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9995    0.9064    3.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0903   -2.7352   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 33 38  1  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  1
 30 51  1  0
 51 52  2  0
 28 53  1  0
 53 54  1  0
 26 55  1  0
 55 56  1  0
 56 57  1  1
  9 58  1  0
 58 59  2  0
 59  2  1  0
 22 11  1  0
 56 18  1  0
 21 25  1  6
 58 22  1  0
 52 27  1  0
 43 32  1  0
 50 39  1  0
 42 46  1  6
 51 43  1  0
 47 49  1  1
M  END
>  <canonical_smiles>  (351) 
OC1=C(OC)C(OC)=C(NC2=C(C(OC)=O)C[C@@]3(CC)[C@H]4[C@]25CCN4[C@H](C6=C(C=C(NC7=C(C(OC)=O)C[C@@]8(CC)[C@H]9[C@]7%10CCN9[C@H]%11[C@H](O%11)C8)C%10=C6)OC)C[C@H]3O)C5=C1

>  <name>  (351) 
Taberdivarine C

>  <InChI>  (351) 
InChI=1S/C45H54N4O10/c1-8-42-18-22(38(52)57-6)35-44(11-13-49(40(42)44)37-30(20-42)59-37)24-14-21(29(54-3)16-26(24)46-35)27-17-31(51)43(9-2)19-23(39(53)58-7)36-45(10-12-48(27)41(43)45)25-15-28(50)33(55-4)34(56-5)32(25)47-36/h14-16,27,30-31,37,40-41,46-47,50-51H,8-13,17-20H2,1-7H3/t27-,30+,31+,37+,40-,41-,42+,43+,44-,45-/m0/s1

>  <rotatable bonds>  (351) 
8

>  <HBD>  (351) 
4

>  <HBA>  (351) 
14

>  <molwt>  (351) 
810.3839939280001

>  <pubchem cid>  (351) 
122397416

>  <species>  (351) 
T. bufalina;T. corymbosa;T. divaricata;T. officinalis

>  <references>  (351) 
29689587;25687604;34500306;29758521

>  <activities>  (351) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity

$$$$

     RDKit          3D

 60 70  0  0  0  0  0  0  0  0999 V2000
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    4.6421   -3.1326    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   -3.9540    1.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753   -3.8904    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -1.9171    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -1.2325   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    0.0033   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    1.0218   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    1.0799   -2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339    0.0202   -1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073    0.0292   -2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412    2.0301   -2.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    2.0639   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.3316   -1.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4920    0.3140   -2.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    1.0095   -4.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.2511   -0.9091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5787    0.0512    0.0714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5969    1.2412    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.8252    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.0467    0.1062 N   0  0  2  0  0  4  0  0  0  0  0  0
    0.6900    0.1549    0.6008 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6793    2.1547   -0.6264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7258    1.9390   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    2.6574    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    2.6119    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.7937    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    1.5688    1.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    0.6921    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    0.1378    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    0.4496    2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    1.2943    3.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8112    1.6563    4.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325   -0.0551    2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757   -0.7871   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -0.8115   -1.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8405   -0.6710   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486    0.5211   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    0.4238   -1.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2218    0.3910    0.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8907   -1.1410    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.1235   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -0.3834   -1.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -0.8055   -3.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9396   -2.1230   -3.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2987   -2.3456   -3.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -2.1074   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.0694    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    1.1987   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    3.4538    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.2262    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    1.3967   -2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    1.9918   -2.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9791    3.3826   -2.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -1.1433    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.6122    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  1
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  1
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 34 39  1  0
 39 40  1  0
 40 41  1  6
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  1
 31 52  1  0
 52 53  2  0
 29 54  1  0
 54 55  1  0
 27 56  1  0
 56 57  1  0
 57 58  1  1
  9 59  1  0
 59 60  2  0
 60  2  1  0
 22 11  1  0
 57 18  1  0
 25 21  1  0
 59 22  1  0
 53 28  1  0
 44 33  1  0
 51 40  1  0
 43 47  1  6
 52 44  1  0
 48 50  1  1
M  CHG  2  25   1  26  -1
M  END
>  <canonical_smiles>  (352) 
OC1=C(OC)C(OC)=C(NC2=C(C(OC)=O)C[C@@]3(CC)[C@H]4[C@]25CC[N@@+]4([O-])[C@H](C6=C(C=C(NC7=C(C(OC)=O)C[C@@]8(CC)[C@H]9[C@]7%10CCN9[C@@H]%11[C@@H](O%11)C8)C%10=C6)OC)C[C@H]3O)C5=C1

>  <name>  (352) 
Taberdivarine D

>  <InChI>  (352) 
InChI=1S/C45H54N4O11/c1-8-42-18-22(38(52)58-6)35-44(10-12-48(40(42)44)37-30(20-42)60-37)24-14-21(29(55-3)16-26(24)46-35)27-17-31(51)43(9-2)19-23(39(53)59-7)36-45(11-13-49(27,54)41(43)45)25-15-28(50)33(56-4)34(57-5)32(25)47-36/h14-16,27,30-31,37,40-41,46-47,50-51H,8-13,17-20H2,1-7H3/t27-,30-,31+,37-,40-,41-,42+,43+,44-,45-,49+/m0/s1

>  <rotatable bonds>  (352) 
8

>  <HBD>  (352) 
4

>  <HBA>  (352) 
14

>  <molwt>  (352) 
826.378908548

>  <pubchem cid>  (352) 
122397417

>  <species>  (352) 
T. bufalina;T. divaricata;T. officinalis

>  <references>  (352) 
29689587;25687604;34500306

>  <activities>  (352) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity

$$$$

     RDKit          3D

 57 66  0  0  0  0  0  0  0  0999 V2000
    7.1292   -0.4927    5.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536   -0.2190    4.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -0.1418    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -0.3315    3.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -0.2336    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    0.0453    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    0.2206    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.3962   -0.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    0.3098   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.2635   -2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    0.3032   -3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    0.3939   -3.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.4305   -4.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    0.2588   -4.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    0.0933   -2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -1.0732   -1.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1196   -2.2786   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -2.7445   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.9679   -0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5287    0.2834   -0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7593    1.4139    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    0.4710    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.2917    0.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    0.7873   -0.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6329    1.0553    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    2.0219    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    2.2313    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    1.4238    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    1.4327    1.8870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    0.4101    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    0.0396    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4684    0.6906    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8030    0.3407    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7377    1.0539    2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673    1.6619    2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302   -1.0589    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143   -0.3795   -1.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2744    1.0658   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038    1.8477   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -0.4552   -1.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2322   -0.3373    0.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0719   -1.7511    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -2.2973   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -1.9670   -1.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -2.7225   -2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -2.3130   -2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6696   -0.9506   -2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.4448    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    0.2997   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    2.8242    1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    3.8683    2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -0.1158   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -1.5899   -1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6368   -1.8887   -3.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.1305    1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.3199    1.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853   -0.8115    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 31 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 28 48  1  0
 48 49  2  0
 26 50  1  0
 50 51  1  0
 24 52  1  0
 52 53  1  0
 53 54  1  6
  7 55  2  0
 55 56  1  0
 56 57  1  0
 55  3  1  0
 20  6  1  0
 20  9  1  0
 53 16  1  0
 19 23  1  1
 49 25  1  0
 41 30  1  0
 47 37  1  0
 40 44  1  1
 48 41  1  0
M  END
>  <canonical_smiles>  (353) 
COC1=CC=C2C(NC3=C(C(OC)=O)C[C@@]4(CC)[C@H]5[C@]32CCN5[C@H](C6=C(C=C(NC7=C(C(OC)=O)C[C@@]8(CC)[C@H]9[C@]7%10CCN9C=CC8)C%10=C6)OC)C[C@H]4O)=C1OC

>  <name>  (353) 
Taberdivarine G

>  <InChI>  (353) 
InChI=1S/C45H54N4O8/c1-8-42-13-10-16-48-17-14-45(40(42)48)28-19-24(32(54-4)20-29(28)46-36(45)25(22-42)38(51)56-6)30-21-33(50)43(9-2)23-26(39(52)57-7)37-44(15-18-49(30)41(43)44)27-11-12-31(53-3)35(55-5)34(27)47-37/h10-12,16,19-20,30,33,40-41,46-47,50H,8-9,13-15,17-18,21-23H2,1-7H3/t30-,33+,40-,41-,42-,43+,44-,45-/m0/s1

>  <rotatable bonds>  (353) 
8

>  <HBD>  (353) 
3

>  <HBA>  (353) 
12

>  <molwt>  (353) 
778.394164688

>  <pubchem cid>  (353) 
122397420

>  <species>  (353) 
T. bufalina;T. corymbosa;T. divaricata;T. officinalis

>  <references>  (353) 
31302343;29689587;25687604;25687604;29754315;34500306;34500306;34500306;29758521;29758521

>  <activities>  (353) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cidal;Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 58 68  0  0  0  0  0  0  0  0999 V2000
   -8.7503   -1.7140    3.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7417   -2.5836    2.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -1.9606    2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446   -1.6047    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -1.8756    4.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -0.9849    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -0.7334    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -1.0748    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -0.5443   -1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032    0.1573   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.0059   -2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.4944   -3.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    1.0651   -3.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576    1.5561   -4.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    2.3324   -3.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    1.6464   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    1.9603   -0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8350    2.6055   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    2.9763    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    0.8080    0.7991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3891   -0.2621    0.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5397   -1.4784   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -1.1724    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.1868    0.6384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    0.7630   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8731    0.0623   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -1.0465   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -1.4710   -2.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -2.6072   -3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -1.8017   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -1.4124   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.9183   -0.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -1.0687    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -1.0264    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.9194    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.8159    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710   -2.7060    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274   -2.8648   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.1123    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125    1.2792    0.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6198    0.9851   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    0.7125   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    1.4237    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4130   -0.1178    0.9016 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0672   -0.3049    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    1.0499    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.8406    2.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    2.8147    2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714    3.1848    2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    2.5294    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.3152    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.4120    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    2.1789    0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3959    3.0085    0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4173    3.1512   -1.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6345   -1.6934    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7046   -2.0306    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8076   -1.1940   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 34 39  1  0
 39 40  1  0
 40 41  1  6
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 31 51  1  0
 51 52  2  0
 25 53  1  0
 53 54  1  0
 54 55  1  6
  8 56  2  0
 56 57  1  0
 57 58  1  0
 56  3  1  0
 21  7  1  0
 21 10  1  0
 54 17  1  0
 20 24  1  6
 52 26  1  0
 44 33  1  0
 50 40  1  0
 43 47  1  1
 51 44  1  0
 53 55  1  6
M  END
>  <canonical_smiles>  (354) 
COC1=C(O)C=C2C(NC3=C(C(OC)=O)C[C@@]4(CC)[C@H]5[C@]32CCN5[C@H](C6=C(OC)C=C(NC7=C(C(OC)=O)C[C@@]8(CC)[C@H]9[C@]7%10CCN9C=CC8)C%10=C6)[C@@H]%11[C@H]4O%11)=C1OC

>  <name>  (354) 
Taberdivarine H

>  <InChI>  (354) 
InChI=1S/C45H52N4O9/c1-8-42-11-10-14-48-15-12-44(40(42)48)25-17-22(29(53-3)19-27(25)46-35(44)23(20-42)38(51)56-6)31-34-37(58-34)43(9-2)21-24(39(52)57-7)36-45(13-16-49(31)41(43)45)26-18-28(50)32(54-4)33(55-5)30(26)47-36/h10,14,17-19,31,34,37,40-41,46-47,50H,8-9,11-13,15-16,20-21H2,1-7H3/t31-,34-,37-,40+,41+,42+,43-,44+,45+/m1/s1

>  <rotatable bonds>  (354) 
8

>  <HBD>  (354) 
3

>  <HBA>  (354) 
13

>  <molwt>  (354) 
792.373429244

>  <pubchem cid>  (354) 
134715098

>  <species>  (354) 
T. divaricata

>  <references>  (354) 
31724098;34500306

>  <activities>  (354) 
Cytotoxicity

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.6399    0.7034    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.5052    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.7384    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -1.9196    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -1.9623   -1.1412 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3550   -2.3866   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -2.7865   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -2.0399   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.8791   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -0.0919   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.6025   -1.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0759    0.2312   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.4928    0.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0327    1.6950    0.4188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1175    2.4198   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    2.9475   -1.4004 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0955    2.5114   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    0.7712    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    0.7294    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    1.4091    1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.0621    2.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -0.0012    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.7079    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.3518    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13  3  1  1
 11  5  1  0
 24  9  1  0
 18 10  1  0
 24 19  1  0
M  CHG  2   5   1  16  -1
M  END
>  <canonical_smiles>  (355) 
C/C=C1C[N+]2(C)CCC3=C4[C@@H]2C[C@@H]/1[C@H](C([O-])=O)N4C5=CC=CC=C35

>  <name>  (355) 
Taberdivarine I

>  <InChI>  (355) 
InChI=1S/C20H22N2O2/c1-3-12-11-22(2)9-8-14-13-6-4-5-7-16(13)21-18(14)17(22)10-15(12)19(21)20(23)24/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19+,22?/m0/s1

>  <rotatable bonds>  (355) 
1

>  <HBD>  (355) 
0

>  <HBA>  (355) 
3

>  <molwt>  (355) 
322.168127944

>  <pubchem cid>  (355) 
168432148

>  <species>  (355) 
T. officinalis

>  <references>  (355) 
25687604

>  <activities>  (355) 
Cytotoxicity

$$$$

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -4.1337   -2.8043    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.5614    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.5675    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.7433    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    1.0965   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    0.1634    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -0.6194    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.2735   -0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6404   -1.5732   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -2.4691   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -3.5634   -2.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -4.5393   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -2.3202   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.5698   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.4568   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -0.9744    1.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7546   -0.7449    1.3196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3666   -2.2449    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -3.2039    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.4158    1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.7127    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    1.8812    1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    2.3450    0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9445    0.7773   -0.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4491    0.2885    1.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8995   -0.4927    1.8913 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8571    0.1773    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066   -1.0130    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419    1.1983   -0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    2.5347   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    3.4840   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    2.3769   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    3.4965   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058    3.0917   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155    3.9307   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    1.7123    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449    1.3822    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290    0.0778    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -0.8946    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  2  0
 16 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 25 28  1  6
 24 29  1  6
 23 30  1  6
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
  4 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39  3  1  0
 17  8  1  0
 26 21  1  0
 36 34  1  0
M  END
>  <canonical_smiles>  (356) 
C=CC1=C(C(/C=C/[C@]2([H])C(C(OC)=O)=CO[C@H]([C@]2([H])C=C)OC3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)=CCC4=O)C4=CC=C1

>  <name>  (356) 
Taberhaine A

>  <InChI>  (356) 
InChI=1S/C29H32O10/c1-4-15-7-6-8-19-21(31)12-10-16(23(15)19)9-11-18-17(5-2)28(37-14-20(18)27(35)36-3)39-29-26(34)25(33)24(32)22(13-30)38-29/h4-11,14,17-18,22,24-26,28-30,32-34H,1-2,12-13H2,3H3/b11-9+/t17-,18+,22-,24-,25+,26-,28+,29?/m1/s1

>  <rotatable bonds>  (356) 
8

>  <HBD>  (356) 
4

>  <HBA>  (356) 
10

>  <molwt>  (356) 
540.1995472239998

>  <pubchem cid>  (356) 
None

>  <species>  (356) 
T. bufalina

>  <references>  (356) 
31302343

>  <activities>  (356) 
Inhibitory

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -3.6861    1.3579    2.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    2.0047    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.6965    0.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2671    0.0339    0.6357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3286   -0.1662    1.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -1.5858    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -2.2282    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -0.2071   -0.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6598   -1.5115   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.0808   -2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -3.3173   -2.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -2.1810   -0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -0.1852   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.1262    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -0.7872    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -1.3663    1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -0.8050    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    0.3142    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.8413    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.3491    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    0.6538   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    1.9005   -1.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8209    1.1794   -2.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    2.3095   -3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    2.1870   -1.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7442    1.9880    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.7320   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  1  1
 25 27  1  0
 26  3  1  0
 14  7  1  0
 27  8  1  0
 21 13  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (357) 
CC[C@@H]1[C@@](NCC2)([H])[C@]3(C(OC)=O)C4=C2C5=CC=CC=C5N4[C@@H](OC)[C@@](C1)([H])C3

>  <name>  (357) 
Taberhaine B

>  <InChI>  (357) 
InChI=1S/C22H28N2O3/c1-4-13-11-14-12-22(21(25)27-3)18(13)23-10-9-16-15-7-5-6-8-17(15)24(19(16)22)20(14)26-2/h5-8,13-14,18,20,23H,4,9-12H2,1-3H3/t13-,14+,18-,20-,22-/m0/s1

>  <rotatable bonds>  (357) 
3

>  <HBD>  (357) 
1

>  <HBA>  (357) 
5

>  <molwt>  (357) 
368.20999275599996

>  <pubchem cid>  (357) 
None

>  <species>  (357) 
T. bufalina

>  <references>  (357) 
31302343

>  <activities>  (357) 
Inhibitory

$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.6228    2.0471   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    0.8616   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    0.4818   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -0.6709    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -2.0342    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -1.8834    0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -2.2385   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -1.3234   -1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    0.1628   -1.7019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4635   -0.0711   -0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6668    1.4879    0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1142    1.6331   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    1.1862    1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.7346   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.5500    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -0.4798    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -1.2587    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.7413    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.5625    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117    1.3398    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.8362    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    1.3868   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 10 14  1  6
 10 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  9  2  1  0
 22  3  1  0
 15  6  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (358) 
O=C1C2=C(CN3CC[C@@]1([H])[C@@]([C@@]([H])(C)O)(O)C3)C4=CC=CC=C4N2

>  <name>  (358) 
Taberhaine C

>  <InChI>  (358) 
InChI=1S/C17H20N2O3/c1-10(20)17(22)9-19-7-6-13(17)16(21)15-12(8-19)11-4-2-3-5-14(11)18-15/h2-5,10,13,18,20,22H,6-9H2,1H3/t10-,13-,17-/m1/s1

>  <rotatable bonds>  (358) 
1

>  <HBD>  (358) 
3

>  <HBA>  (358) 
4

>  <molwt>  (358) 
300.1473925

>  <pubchem cid>  (358) 
None

>  <species>  (358) 
T. bufalina

>  <references>  (358) 
31302343

>  <activities>  (358) 
Inhibitory

$$$$

     RDKit          3D

 31 36  0  0  0  0  0  0  0  0999 V2000
    3.9793   -2.8615    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.8087    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -0.7761   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.2710   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.3525   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    2.4374   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    0.2502   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.7441    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -1.7962    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    1.1375   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.5705   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    0.8097   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.0835   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.0221    0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4194   -0.9006    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2614   -0.1960    0.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1227    0.6433    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    1.3714    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    0.3942    1.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.6526    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -0.6263    1.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7391   -1.7537    0.7866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9727   -0.7054    0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -2.1574   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -2.7062   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    1.6705   -2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    2.3358   -2.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    3.1804   -4.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    1.8572   -3.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591   -0.7660   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -0.1973    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  6
 14 24  1  6
 24 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
  3 30  1  0
 30 31  1  0
  9  2  1  0
 16  8  1  0
 16 11  1  0
 22 14  1  0
 15 19  1  1
 23 21  1  0
M  END
>  <canonical_smiles>  (359) 
OC1=C(C(OC)=C(C2=C1)NC3=C(C[C@]4([C@@]5([H])[C@]32CCN5C[C@@H]6[C@H]4O6)CC)C(OC)=O)OC

>  <name>  (359) 
Taberhanine

>  <InChI>  (359) 
InChI=1S/C23H28N2O6/c1-5-22-9-11(20(27)30-4)18-23(6-7-25(21(22)23)10-14-19(22)31-14)12-8-13(26)16(28-2)17(29-3)15(12)24-18/h8,14,19,21,24,26H,5-7,9-10H2,1-4H3/t14-,19-,21+,22-,23+/m1/s1

>  <rotatable bonds>  (359) 
4

>  <HBD>  (359) 
2

>  <HBA>  (359) 
8

>  <molwt>  (359) 
428.1947366159999

>  <pubchem cid>  (359) 
None

>  <species>  (359) 
T. divaricata

>  <references>  (359) 
12929658

>  <activities>  (359) 
Biological

$$$$

     RDKit          3D

 57 66  0  0  0  0  0  0  0  0999 V2000
   -2.6376    3.6173   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    3.3998   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    2.2591   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    0.9670   -0.6338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3284    1.5010   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.2611    0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3501    0.4711   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.7514   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.8605   -2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.1453   -4.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.9303   -3.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.8318   -3.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    0.5418   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    0.3673   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    0.0847    0.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    0.0020    0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4095   -1.3638    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -2.1174   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    0.3795   -1.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1940   -0.6501   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -0.6192   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461    0.4986   -0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    1.3210   -0.2274 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0212    1.5560   -1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -0.0326    1.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8985    0.4896    1.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4962   -0.2065    2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.0178    3.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -0.6855    5.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -1.0576    2.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.9962    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    2.6964    0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3035    2.3605    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    1.1193    2.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6595    0.5512    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    0.5894    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -0.9917   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859   -1.4952   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.0536   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -0.4891    0.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4035    0.5481    0.7168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1700    1.5930    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187    2.7071    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -0.0553    1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.5023    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -0.1749    3.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -1.1976    2.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478    0.5100   -0.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5989    0.1026   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    1.8396   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -2.8832   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -3.1627   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -2.0162   -0.2931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.4414   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -5.5066   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -5.2401   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -3.9294   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 25 22  1  6
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 27 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  6
 35 36  1  0
  6 37  1  0
 37 38  2  0
 38 39  1  0
 40 39  1  6
 40 41  1  0
 41 42  1  1
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  0
 40 48  1  0
 48 49  1  0
 48 50  1  0
 38 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 50  3  1  0
 41  4  1  0
 14  7  1  0
 19 13  1  6
 26 16  1  0
 24 19  1  0
 32 23  1  0
 34 25  1  0
 53 37  1  0
 57 51  1  0
M  END
>  <canonical_smiles>  (360) 
C/C=C1[C@@]2([H])C[C@H](C3=C(OC)C=CC4=C3N[C@@]5(OC)[C@@]46CC[N@@]([C@@H]7O6)[C@@H]8[C@@]5(C(OC)=O)C[C@@]7([H])C[C@@H]8CC)C9=C(C[C@]([C@@]2(CO)C(OC)=O)([H])N(C)C\1)C%10=C(N9)C=CC=C%10

>  <name>  (360) 
Taberine A

>  <InChI>  (360) 
InChI=1S/C45H56N4O8/c1-8-24-18-26-21-43(41(52)55-6)38(24)49-17-16-44(57-39(26)49)30-14-15-33(53-4)35(37(30)47-45(43,44)56-7)29-19-31-25(9-2)22-48(3)34(42(31,23-50)40(51)54-5)20-28-27-12-10-11-13-32(27)46-36(28)29/h9-15,24,26,29,31,34,38-39,46-47,50H,8,16-23H2,1-7H3/b25-9-/t24-,26+,29+,31+,34-,38-,39+,42-,43+,44+,45-/m0/s1

>  <rotatable bonds>  (360) 
7

>  <HBD>  (360) 
3

>  <HBA>  (360) 
11

>  <molwt>  (360) 
780.409814752

>  <pubchem cid>  (360) 
None

>  <species>  (360) 
T. corymbosa

>  <references>  (360) 
32356659

>  <activities>  (360) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 56 64  0  0  0  0  0  0  0  0999 V2000
   -1.6086   -2.6630    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -1.3447    2.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.2011    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5329   -1.3081    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -1.2933   -1.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7613   -2.1496   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8195   -0.5438   -0.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6785   -0.8573    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2618    1.5893    2.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7601    0.0878   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    1.3040   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.9900   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    2.3264    0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3530    0.7989    0.7102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1238    0.7563    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.3042    2.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716    0.6202   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    1.6328   -1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    1.5136   -2.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -0.5004   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2286    2.9857    2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    1.0970    2.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    2.2647   -2.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    1.5625   -3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.2747   -3.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    2.2468   -4.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    3.6133   -4.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    4.3306   -3.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    3.6310   -2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 24 22  1  6
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 26 29  2  0
 25 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  1
 34 35  1  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  1
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 39 47  1  0
 47 48  1  0
 47 49  1  0
 37 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 49  3  1  0
 40  4  1  0
 14  7  1  0
 17 13  1  0
 25 16  1  0
 31 23  1  0
 33 24  1  0
 52 36  1  0
 56 50  1  0
M  END
>  <canonical_smiles>  (361) 
C/C=C1[C@@]2([H])C[C@H](C3=C(OC)C=CC4=C3NC5=C4[C@H](OC)C[N@@](C6)[C@@H]7[C@@]5(C(OC)=O)C[C@@]6([H])C[C@@H]7CC)C8=C(C[C@]([C@@]2(CO)C(OC)=O)([H])N(C)C\1)C9=C(N8)C=CC=C9

>  <name>  (361) 
Taberine B

>  <InChI>  (361) 
InChI=1S/C45H56N4O7/c1-8-25-16-24-19-44(42(51)55-6)40-37(34(54-5)22-49(20-24)41(25)44)28-14-15-33(53-4)36(39(28)47-40)30-17-31-26(9-2)21-48(3)35(45(31,23-50)43(52)56-7)18-29-27-12-10-11-13-32(27)46-38(29)30/h9-15,24-25,30-31,34-35,41,46-47,50H,8,16-23H2,1-7H3/b26-9-/t24-,25+,30-,31-,34-,35+,41+,44-,45+/m1/s1

>  <rotatable bonds>  (361) 
7

>  <HBD>  (361) 
3

>  <HBA>  (361) 
9

>  <molwt>  (361) 
764.414900132

>  <pubchem cid>  (361) 
None

>  <species>  (361) 
T. corymbosa

>  <references>  (361) 
32356659

>  <activities>  (361) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 55 64  0  0  0  0  0  0  0  0999 V2000
   -1.7642    3.3067    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    3.7896    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    2.9790   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    1.4435   -0.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4245    1.0097    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3337   -0.2690    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5135    1.5565    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    2.3666    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -0.5253   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9645    0.7353   -1.6208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5948    1.0191   -0.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2401    3.1358   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -1.8758   -2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5340   -4.5882   -2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -3.8358   -3.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.4720   -2.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 20  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 25 28  2  0
 24 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  1  0
 40 43  2  0
 38 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 44 48  1  0
 36 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 48  3  1  0
 39  4  1  0
 14  7  1  0
 17 13  1  0
 24 16  1  0
 30 21  1  0
 32 23  1  0
 51 35  1  0
 47 39  1  0
 55 49  1  0
M  END
>  <canonical_smiles>  (362) 
C/C=C1[C@@]2([H])C[C@@H](C3=C(OC)C=CC4=C3NC5=C4CC[N@@](C6=O)[C@@H]7[C@@]5(C(OC)=O)C[C@@]6([H])C[C@@H]7CC)C8=C(C[C@]([C@@]29C(OC)=O)([H])N(COC9)C\1)C%10=C(N8)C=CC=C%10

>  <name>  (362) 
Taberine C

>  <InChI>  (362) 
InChI=1S/C44H50N4O7/c1-6-23-16-25-19-43(41(50)53-4)38-28(14-15-48(39(23)43)40(25)49)27-12-13-33(52-3)35(37(27)46-38)30-17-31-24(7-2)20-47-22-55-21-44(31,42(51)54-5)34(47)18-29-26-10-8-9-11-32(26)45-36(29)30/h7-13,23,25,30-31,34,39,45-46H,6,14-22H2,1-5H3/b24-7-/t23-,25+,30-,31+,34-,39-,43+,44-/m0/s1

>  <rotatable bonds>  (362) 
5

>  <HBD>  (362) 
2

>  <HBA>  (362) 
8

>  <molwt>  (362) 
746.3679499399999

>  <pubchem cid>  (362) 
None

>  <species>  (362) 
T. corymbosa

>  <references>  (362) 
32356659

>  <activities>  (362) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          2D

 55 65  0  0  0  0  0  0  0  0999 V2000
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   -3.6249   -6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5778   -7.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5877   -9.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824  -11.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2126  -11.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4228  -10.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7954  -11.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -8.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642   -6.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -6.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -2.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -3.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -6.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -5.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -7.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -7.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -9.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -8.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 14  1  6
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 18 21  2  0
 17 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 11 28  2  0
 28 29  1  0
 10 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  2  0
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 45 48  2  0
 36 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
  4  3  1  6
 41  4  1  0
 44  5  1  0
 32  8  1  0
 23 15  1  0
 25 16  1  0
 28 17  1  0
 30 29  1  0
 51 35  1  0
 44 38  1  0
 55 49  1  0
M  END
>  <canonical_smiles>  (363) 
C[C@H](O1)[C@]21[C@@]3([H])C[C@@H](C4=CC(C(CC[N@@](C5)[C@@H]6[C@@]7(C(OC)=O)C[C@@]5([H])C[C@@H]6CC)=C7N8)=C8C=C4OC)C9=C(C[C@]%10([H])N(C)[C@H]2OC[C@@]%103C(OC)=O)C%11=C(N9)C=CC=C%11

>  <name>  (363) 
Taberine D

>  <InChI>  (363) 
InChI=1S/C44H52N4O7/c1-7-24-14-23-19-42(40(49)52-5)37-26(12-13-48(20-23)38(24)42)27-15-28(33(51-4)18-32(27)46-37)29-16-34-43(41(50)53-6)21-54-39(44(34)22(2)55-44)47(3)35(43)17-30-25-10-8-9-11-31(25)45-36(29)30/h8-11,15,18,22-24,29,34-35,38-39,45-46H,7,12-14,16-17,19-21H2,1-6H3/t22-,23+,24-,29-,34-,35-,38-,39-,42+,43-,44-/m0/s1

>  <rotatable bonds>  (363) 
5

>  <HBD>  (363) 
2

>  <HBA>  (363) 
9

>  <molwt>  (363) 
748.3836000040001

>  <pubchem cid>  (363) 
None

>  <species>  (363) 
T. corymbosa

>  <references>  (363) 
32356659

>  <activities>  (363) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -1.1488   -4.6605    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -3.2758    1.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -2.6968    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -1.2322    0.7148 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6639   -1.0065   -0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9104    0.5019   -0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    1.1098    0.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1176    2.3574    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    3.3405    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    4.4503    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    3.5036   -0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    1.0022   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.3762   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -0.9562    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.2689    2.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1820   -0.2870    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.5502    0.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0604   -1.3226   -0.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2353   -1.7818    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -2.8333   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.5859    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.1184   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.5319   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    1.2532   -1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    1.4695   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    2.2062   -2.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5300    2.4789   -2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.9986   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    0.2792    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.0503    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.6162    0.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -3.4921   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
  4 14  1  0
 15 14  1  6
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 18 20  1  6
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 23 30  2  0
 30 31  1  0
  3 32  2  0
 17  5  1  0
 15  7  1  0
 22 13  1  0
 31 21  1  0
 30 29  1  0
M  END
>  <canonical_smiles>  (364) 
COC([C@]([C@H]1[N@@]([C@@H]2CC(C)=O)CC3)(C[C@@]2([H])C[C@]1([H])[C@@H](O)C)C4=C3C(C=C(OC)C=C5)=C5N4)=O

>  <name>  (364) 
Taberine E

>  <InChI>  (364) 
InChI=1S/C25H32N2O5/c1-13(28)9-21-15-10-18(14(2)29)23-25(12-15,24(30)32-4)22-17(7-8-27(21)23)19-11-16(31-3)5-6-20(19)26-22/h5-6,11,14-15,18,21,23,26,29H,7-10,12H2,1-4H3/t14-,15+,18+,21+,23-,25+/m0/s1

>  <rotatable bonds>  (364) 
5

>  <HBD>  (364) 
2

>  <HBA>  (364) 
6

>  <molwt>  (364) 
440.23112212399997

>  <pubchem cid>  (364) 
None

>  <species>  (364) 
T. corymbosa

>  <references>  (364) 
32356659

>  <activities>  (364) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2987   -4.4426   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -3.0977    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -2.4931   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.0724   -0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0589   -1.3188    0.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7738    0.0022    1.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.8692   -0.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1331    1.7001    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    2.6880   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    3.6069   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    2.8223   -1.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.6873    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.6182    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -0.8522   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.1180   -1.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3919   -1.1418   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -2.2328    0.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8779   -2.6646    1.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1574   -1.2952    2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -2.9297    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -0.2277   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.8951    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    1.3399    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    2.3857    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    2.6205    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    1.7391   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    2.0299   -1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    1.2811   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.6931   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.4907   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -0.4141   -1.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -3.1685   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
  4 14  1  0
 15 14  1  6
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 18 20  1  6
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 23 30  2  0
 30 31  1  0
  3 32  2  0
 17  5  1  0
 15  7  1  0
 22 13  1  0
 31 21  1  0
 30 29  1  0
M  END
>  <canonical_smiles>  (365) 
COC([C@]([C@H]1[N@@]([C@@H]2CC(C)=O)CC3)(C[C@@]2([H])C[C@]1([H])[C@@H](O)C)C4=C3C(C=CC(OC)=C5)=C5N4)=O

>  <name>  (365) 
Taberine F

>  <InChI>  (365) 
InChI=1S/C25H32N2O5/c1-13(28)9-21-15-10-19(14(2)29)23-25(12-15,24(30)32-4)22-18(7-8-27(21)23)17-6-5-16(31-3)11-20(17)26-22/h5-6,11,14-15,19,21,23,26,29H,7-10,12H2,1-4H3/t14-,15+,19+,21+,23-,25+/m0/s1

>  <rotatable bonds>  (365) 
5

>  <HBD>  (365) 
2

>  <HBA>  (365) 
6

>  <molwt>  (365) 
440.23112212399997

>  <pubchem cid>  (365) 
None

>  <species>  (365) 
T. corymbosa

>  <references>  (365) 
32356659

>  <activities>  (365) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -1.4257    3.9032   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    2.5065   -0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    1.8237    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.3302    0.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1251   -0.0310    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    0.4644    0.9658 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.0595    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -0.7889   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.3262   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.9884   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -0.1341    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.1792    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168    1.0392    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.3999    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.8842   -0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167   -0.2500   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -2.2402   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -2.0017   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -1.5661   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -2.0804    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -0.0313   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6257    0.0818   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    1.0994   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.9989    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -1.4063    2.1390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7092   -0.0525    2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    2.5361    1.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  8 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 19  1  1
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 26 25  1  6
 26 27  1  0
  3 28  2  0
 21  4  1  0
 27  4  1  0
 15  5  1  0
 14  7  1  0
 26 20  1  0
M  END
>  <canonical_smiles>  (366) 
COC([C@]12C3=NC4=C(C=CC(OC)=C4)[C@@]3(O)CC[N@](C5)[C@H]1[C@@H](CC)C[C@]5([H])C2)=O

>  <name>  (366) 
Taberine G

>  <InChI>  (366) 
InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(25)28-3)18(14)24(12-13)8-7-22(26)16-6-5-15(27-2)10-17(16)23-19(21)22/h5-6,10,13-14,18,26H,4,7-9,11-12H2,1-3H3/t13-,14+,18+,21+,22+/m1/s1

>  <rotatable bonds>  (366) 
3

>  <HBD>  (366) 
1

>  <HBA>  (366) 
6

>  <molwt>  (366) 
384.204907376

>  <pubchem cid>  (366) 
None

>  <species>  (366) 
T. corymbosa

>  <references>  (366) 
32356659

>  <activities>  (366) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.0173   -2.6646   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -2.2853    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -1.5297    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.9402    0.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3501   -0.9898   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.3644   -1.8877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1961   -2.6666   -1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -3.2188   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -0.5606   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.1774    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -0.2980    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.8368    1.7648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5018    0.6171    0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9385    0.8379    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    0.3973   -0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    1.5305   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438    1.5565   -1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    2.4691   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    2.4471   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -0.0681    2.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.3110    3.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.9618    2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.5736    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.5982   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.1059   -1.5784 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    1.2546   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488    1.9044    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    1.8894    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    1.2296    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 12 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22  3  1  0
 13  4  1  0
 25  9  1  0
 29 23  1  0
M  END
>  <canonical_smiles>  (367) 
C/C=C1[C@@]2([H])C[C@H](OC)C3=C(C[C@]([C@@]2(CO)C(OC)=O)([H])N(C)C\1)C4=C(N3)C=CC=C4

>  <name>  (367) 
Taberine H

>  <InChI>  (367) 
InChI=1S/C23H30N2O4/c1-5-14-12-25(2)20-10-16-15-8-6-7-9-18(15)24-21(16)19(28-3)11-17(14)23(20,13-26)22(27)29-4/h5-9,17,19-20,24,26H,10-13H2,1-4H3/b14-5-/t17-,19+,20+,23+/m1/s1

>  <rotatable bonds>  (367) 
3

>  <HBD>  (367) 
2

>  <HBA>  (367) 
5

>  <molwt>  (367) 
398.22055744000005

>  <pubchem cid>  (367) 
None

>  <species>  (367) 
T. corymbosa

>  <references>  (367) 
32356659

>  <activities>  (367) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.7155   -1.6921    0.1845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6000   -0.6561   -0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7227   -0.3024    0.7893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3827    0.9321    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    2.0820    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    3.2515    0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    4.4150    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    2.0638   -0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    0.1675    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    0.8161    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    1.0744    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.5485   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.7026   -2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    1.3140   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    1.8173   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    1.6913    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    0.0158   -0.9914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -0.6402   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -1.6386   -1.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.2487   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -2.9910    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -2.7520    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -3.0020    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -1.3139    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    1.2132    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    0.4652    3.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -2.1757   -1.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7810   -0.6616   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -2.4957   -0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 10 25  1  0
 25 26  2  0
  1 27  1  0
 27 28  1  6
 27 29  1  0
  1 23  1  6
  2 19  1  6
 24  3  1  0
 17  9  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (368) 
[H][C@]1([C@@]2([H])[C@]3(CC(OC)=O)C4=C(C5=C(C=CC=C5)N4CN2CCC(C1)C3)C=O)[C@H](C)O

>  <name>  (368) 
Taberine I

>  <InChI>  (368) 
InChI=1S/C23H28N2O4/c1-14(27)17-9-15-7-8-24-13-25-19-6-4-3-5-16(19)18(12-26)22(25)23(10-15,21(17)24)11-20(28)29-2/h3-6,12,14-15,17,21,27H,7-11,13H2,1-2H3/t14-,15?,17+,21-,23-/m0/s1

>  <rotatable bonds>  (368) 
4

>  <HBD>  (368) 
1

>  <HBA>  (368) 
6

>  <molwt>  (368) 
396.20490737599994

>  <pubchem cid>  (368) 
None

>  <species>  (368) 
T. corymbosa

>  <references>  (368) 
32356659

>  <activities>  (368) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.9614    3.7219   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    2.9577   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    2.0633   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.8819   -1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    1.3218    0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1953    0.6024    1.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3834   -0.5811    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -1.6900    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -1.2079    1.0259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0240   -0.0152   -0.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5553    0.2741    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.9694    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.4188   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -1.2312   -1.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -1.8501   -2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -1.7121   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -0.9060   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.2801   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.4572    0.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.3256    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.8749    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    0.5702    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -0.2688   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.8203   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -0.5194   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -2.2942    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -2.0981    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -0.1271    2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  1  0
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 22 23  2  0
 23 24  1  0
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  9 26  1  6
 26 27  1  0
  6 28  1  1
 10  5  1  0
 18 13  1  0
 25 17  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (369) 
COC(=O)[C@H]1[C@@H](CC[C@H]([C@@H]1C(=O)C2=NC=CC3=C2NC4=CC=CC=C34)CO)O

>  <name>  (369) 
Taberisidine

>  <InChI>  (369) 
InChI=1S/C21H22N2O5/c1-28-21(27)17-15(25)7-6-11(10-24)16(17)20(26)19-18-13(8-9-22-19)12-4-2-3-5-14(12)23-18/h2-5,8-9,11,15-17,23-25H,6-7,10H2,1H3/t11-,15+,16-,17-/m0/s1

>  <rotatable bonds>  (369) 
4

>  <HBD>  (369) 
3

>  <HBA>  (369) 
6

>  <molwt>  (369) 
382.152871804

>  <pubchem cid>  (369) 
132583688

>  <species>  (369) 
T. corymbosa

>  <references>  (369) 
27759387

>  <activities>  (369) 
Growth inhibitory

$$$$

     RDKit          3D

 37 44  0  0  0  0  0  0  0  0999 V2000
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    2.0993   -1.8883    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  2  0
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 10  9  1  1
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 24 25  1  0
 25 26  1  0
 24 27  2  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  2 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  6
 34  5  1  0
 36  7  1  0
 23  8  1  0
 15 13  1  0
 22 14  1  0
 21 16  1  0
 33 28  1  0
 35 29  1  0
M  END
>  <canonical_smiles>  (370) 
O[C@](CCN1C=C2[C@@H]3C[C@H](NCC4)C5=C4C6=CC=CC=C6N5[C@@H]3C(OC)=O)(C7=C8C=CC=C7)[C@@]1([H])N8[C@@H]2C

>  <name>  (370) 
Tabernabovine A

>  <InChI>  (370) 
InChI=1S/C30H32N4O3/c1-17-21(16-32-14-12-30(36)22-8-4-6-10-25(22)33(17)29(30)32)20-15-23-26-19(11-13-31-23)18-7-3-5-9-24(18)34(26)27(20)28(35)37-2/h3-10,16-17,20,23,27,29,31,36H,11-15H2,1-2H3/t17-,20+,23+,27+,29-,30-/m1/s1

>  <rotatable bonds>  (370) 
2

>  <HBD>  (370) 
2

>  <HBA>  (370) 
7

>  <molwt>  (370) 
496.24744088399996

>  <pubchem cid>  (370) 
None

>  <species>  (370) 
T. bovina

>  <references>  (370) 
31294995

>  <activities>  (370) 
Inhibitory

$$$$

     RDKit          3D

 26 31  0  0  0  0  0  0  0  0999 V2000
    0.7979   -0.9555    2.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -1.3948    1.5582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5317   -0.5622    0.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4384   -1.2992    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -2.6358    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -2.7476    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    0.0362    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    0.8559    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.5963    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    1.5004   -0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0148    1.0678   -0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7487    2.3852   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    3.4930    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.1640   -1.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7491   -0.3602   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -1.2757   -1.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2939   -0.6464   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.5815   -1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.1794    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    0.6736   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    1.8548   -1.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    2.6729   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.0740   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -1.2918   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.7764    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -1.0416    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
  6  2  1  0
 16  4  1  0
 11  8  1  0
 10 18  1  6
 26 19  1  0
M  END
>  <canonical_smiles>  (371) 
O[C@@]12[C@@](N3CC2)(CC4)C([C@@H]5[C@@]4(CC)[C@H](O)[C@H]3CO5)C6=C(OC)C=CC=C61

>  <name>  (371) 
Tabernabovine B

>  <InChI>  (371) 
InChI=1S/C21H27NO4/c1-3-19-7-8-20-16-15-12(5-4-6-14(15)25-2)21(20,24)9-10-22(20)13(17(19)23)11-26-18(16)19/h4-6,13,16-18,23-24H,3,7-11H2,1-2H3/t13-,16?,17-,18-,19-,20-,21-/m1/s1

>  <rotatable bonds>  (371) 
2

>  <HBD>  (371) 
2

>  <HBA>  (371) 
5

>  <molwt>  (371) 
357.194008344

>  <pubchem cid>  (371) 
None

>  <species>  (371) 
T. bovina

>  <references>  (371) 
31294995

>  <activities>  (371) 
Inhibitory

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.9267   -1.2454   -2.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -0.5217   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    0.7821   -1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.1513   -0.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7548    2.3358    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    2.1129    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.0681    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    1.3095   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.6523   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.2731   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.6423   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -1.0801    0.2957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2109   -0.1028    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.2092    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.6246    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    1.5111    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.5814   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    0.8000   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -1.1912    2.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -1.7247    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -2.6273    1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -0.0706    0.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4006   -1.1659    0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6540   -0.9386   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  1  6
 24  2  1  0
 23  7  1  0
 22  9  1  6
 20 12  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (372) 
O=C1O[C@@](CC)(C2)CN3CC[C@@]4(C5=C(C=CC=C5)NC4=O)[C@@H]3[C@@H]2C1

>  <name>  (372) 
Tabernabovine C

>  <InChI>  (372) 
InChI=1S/C19H22N2O3/c1-2-18-10-12(9-15(22)24-18)16-19(7-8-21(16)11-18)13-5-3-4-6-14(13)20-17(19)23/h3-6,12,16H,2,7-11H2,1H3,(H,20,23)/t12-,16+,18+,19-/m1/s1

>  <rotatable bonds>  (372) 
1

>  <HBD>  (372) 
1

>  <HBA>  (372) 
4

>  <molwt>  (372) 
326.16304256399997

>  <pubchem cid>  (372) 
None

>  <species>  (372) 
T. bovina

>  <references>  (372) 
31294995

>  <activities>  (372) 
Inhibitory

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
    7.4235    2.4470   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    2.0352   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    1.2751   -1.4700 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2828    0.1114   -1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -1.1947   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -1.5951   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -0.4104   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.4713   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -0.0653    0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -1.1897    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.4186    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -1.7221    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.4201    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.8513   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -0.7873   -0.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -1.3294    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -1.7201    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -2.3042    2.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.4705    3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -2.0953    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.5389    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -1.0651    0.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1091   -1.0996    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636   -0.7271    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8463    0.8561    0.6279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8968    1.0736   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    0.9284   -1.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.3395   -1.9333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4951   -0.9480   -1.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4591   -2.0178   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -1.8470   -2.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -3.1542   -0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -4.2461   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    1.4980   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    1.5596   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    0.5214    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    0.9430    0.8021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    2.3040    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    3.3079    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    4.6425    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    5.0306    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    4.0321   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    2.6949    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    0.1534   -2.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910    0.7198    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947    2.1883    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -2.2879    2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.8595    3.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.1610   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    0.2166   -2.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.6501   -3.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    1.2048   -4.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 21  1  1
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
 32 33  1  0
 28 34  1  1
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 27 44  1  0
 25 45  1  1
 45 46  1  0
 20 47  1  0
 47 48  1  0
  7 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
 36 22  1  0
 29 24  1  0
 43 35  1  0
 43 38  1  0
M  END
>  <canonical_smiles>  (373) 
CC[C@H]1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@H]7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC

>  <name>  (373) 
Tabernaelegantine A

>  <InChI>  (373) 
InChI=1S/C43H54N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h9-14,23-25,29,31,33,35,40,44-45H,7-8,15-22H2,1-6H3/t23?,24-,25+,29-,31+,33-,35-,40?,43?/m0/s1

>  <rotatable bonds>  (373) 
6

>  <HBD>  (373) 
2

>  <HBA>  (373) 
7

>  <molwt>  (373) 
706.4094208280001

>  <pubchem cid>  (373) 
23641084

>  <species>  (373) 
T. bufalina;T. divaricata;T. elegans

>  <references>  (373) 
29689587;27704811;16734986

>  <activities>  (373) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cholinesterase;Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -4.2133    1.6743    2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    0.6713    2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.2813    1.4944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8714   -1.2173    2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -1.9780    1.7334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.8076    1.2731 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831   -1.3463    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.0177   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    1.2299   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.8565   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    3.0050   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.4371   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.7333    1.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8910   -0.3395   -0.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8991   -1.3898   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -2.5096    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.9718   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -1.9434   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.9913   -1.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    1.3411   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    1.7013   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8182   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -0.4323   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -0.7896   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.0866   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -2.5572    2.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 15 16  2  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 13  3  1  0
 14  6  1  0
 25  8  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (374) 
CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C

>  <name>  (374) 
Tabernaemontanine

>  <InChI>  (374) 
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1

>  <rotatable bonds>  (374) 
2

>  <HBD>  (374) 
1

>  <HBA>  (374) 
4

>  <molwt>  (374) 
354.194342692

>  <pubchem cid>  (374) 
5351950

>  <species>  (374) 
T. divaricata;T. corymbosa;T. elegans;T. officinalis

>  <references>  (374) 
26918761;33189435;23872252;25687604;17265301;29758521;19525111;26169128;29233614;25333996;30445827;37764440

>  <activities>  (374) 
Anticancer;Apoptosis;BCRP efflux;Caspase-3/7;Collateral sensitivity;Cytotoxicity;Growth inhibitory;Inhibition of MRP1;Inhibitory;P-gp

$$$$

     RDKit          3D

 51 63  0  0  0  0  0  0  0  0999 V2000
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   -4.2136    0.1349    1.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5030    1.1237    2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.3880    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    2.1991    0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    2.7629   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474    2.6556   -1.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9458    1.0225   -2.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1193    2.0937   -3.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    0.7166    0.3429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5980   -0.3824    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4877    0.5764   -1.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2149    0.6102    0.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7818    1.2923    0.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9645    2.2359   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    2.8786    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    1.8151    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2447   -1.8937    2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -2.3107    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3334   -0.7060    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -0.8324   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.3202   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335    0.8028   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    2.0528   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760    2.8033   -1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    2.2855   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142    1.0392   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.9598   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  6
 22 17  1  1
  7 23  1  0
 24 23  1  1
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 32 37  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 38 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 26 51  2  0
 22  3  1  0
 20  3  1  0
 25  5  1  0
 14  6  1  0
 13  8  1  0
 22 14  1  0
 21 19  1  0
 33 24  1  0
 31 27  1  6
 43 30  1  0
 50 30  1  0
 36 32  1  0
 50 45  1  0
M  END
>  <canonical_smiles>  (375) 
CC[C@]12C[C@]3([H])[C@]4([H])N(C5=CC=CC=C5[C@@]46CCN(C[C@@H]7[C@H]2O7)[C@H]61)C[C@]8(C3)C(N9CC[C@@]%10%11[C@@H]9[C@@]%12([C@H]8OCC%12)CC(C(OC)=O)=C%10NC%13=CC=CC=C%13%11)=O

>  <name>  (375) 
Tabernaesine A

>  <InChI>  (375) 
InChI=1S/C42H46N4O5/c1-3-38-18-23-19-40(22-46-28-11-7-5-9-26(28)42(31(23)46)12-15-44(34(38)42)21-29-32(38)51-29)36-39(14-17-50-36)20-24(33(47)49-2)30-41(13-16-45(35(39)41)37(40)48)25-8-4-6-10-27(25)43-30/h4-11,23,29,31-32,34-36,43H,3,12-22H2,1-2H3/t23-,29+,31-,32+,34-,35-,36+,38+,39-,40-,41-,42-/m0/s1

>  <rotatable bonds>  (375) 
2

>  <HBD>  (375) 
1

>  <HBA>  (375) 
8

>  <molwt>  (375) 
686.346820572

>  <pubchem cid>  (375) 
None

>  <species>  (375) 
T. pachysiphon

>  <references>  (375) 
33112136

>  <activities>  (375) 
Cytotoxicity

$$$$

     RDKit          3D

 50 62  0  0  0  0  0  0  0  0999 V2000
   -5.2633    1.4820    2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8733    3.5827   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    4.7035   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3470   -0.0189    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.7046    0.6989 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.1492   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7158    0.3286    0.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5108   -0.4026    1.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2006   -1.5570    0.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3004    3.7135    2.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    3.8325    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    2.7754    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    1.5736    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  1
 22 17  1  6
  7 23  1  0
 24 23  1  6
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 32 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 38 43  2  0
 43 44  1  0
 44 45  1  0
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 49 50  2  0
 22  3  1  0
 20  3  1  0
 25  5  1  0
 14  6  1  0
 13  8  1  0
 22 14  1  0
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 33 24  1  0
 31 27  1  6
 43 30  1  0
 50 30  1  0
 36 32  1  0
 50 45  1  0
M  END
>  <canonical_smiles>  (376) 
CC[C@]12CC3=C4N(C5=CC=CC=C5[C@@]46CCN(C[C@@H]7[C@H]2O7)[C@H]61)C[C@]8(C3)CN9CC[C@@]%10%11[C@@H]9[C@@]%12([C@H]8OCC%12)CC(C(OC)=O)=C%10NC%13=CC=CC=C%13%11

>  <name>  (376) 
Tabernaesine B

>  <InChI>  (376) 
InChI=1S/C42H46N4O4/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30-33(39)50-30)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(47)48-2)20-40(36(41)45)14-17-49-37(38)40/h4-11,30,33,35-37,43H,3,12-23H2,1-2H3/t30-,33-,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1

>  <rotatable bonds>  (376) 
2

>  <HBD>  (376) 
1

>  <HBA>  (376) 
8

>  <molwt>  (376) 
670.3519059519999

>  <pubchem cid>  (376) 
None

>  <species>  (376) 
T. pachysiphon

>  <references>  (376) 
33112136

>  <activities>  (376) 
Cytotoxicity

$$$$

     RDKit          3D

 53 65  0  0  0  0  0  0  0  0999 V2000
    5.3345   -5.6585   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -4.3765   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4481   -1.1112    0.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3623   -0.5193   -0.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7849   -1.8786   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -2.5740    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.7677    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -0.7708   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -0.3442    0.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    1.0703    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447    1.9692    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    3.2979    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    3.7557    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    2.8564    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    1.5230    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.3878   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2256    0.0652    1.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2993    1.2552    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.5714   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.6328   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    0.8258    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.0715    0.2797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7046   -0.8718    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    1.1571   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    1.2935   -0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.1263   -0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1390   -0.9380   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -0.1635    0.9987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9782   -1.5219    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.1246    0.9860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2229   -1.6740    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    0.4649    0.8613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8242    0.6069   -0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8470    0.2431   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731    1.0794   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942    0.5757    0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323   -0.3923    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -1.6707    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.7764   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9381   -3.1894    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -3.0756    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007   -3.9969    2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    2.1062   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    3.0733   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062    4.3972   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    4.7847   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    3.8259   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    4.1777   -0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.4652   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -3.2069   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 21 24  1  0
 25 24  1  1
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  6
 33 32  1  1
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  2  0
 36 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
  3 53  2  0
 20  6  1  0
 10  6  1  0
 25  7  1  0
 18 13  1  0
 19 18  1  0
 19 23  1  6
 31 26  1  0
 52 28  1  0
 36 29  1  0
 42 33  1  0
 44 34  1  0
 35 39  1  6
 52 46  1  0
M  END
>  <canonical_smiles>  (377) 
COC(C(C[C@]12[C@H]3OCC2)=C(NC4=CC=CC=C45)[C@]65[C@H]1N(CC6)C[C@@]3(C7)CN8[C@@]9(O)[C@@]7([H])C[C@@]%10(C%11)[C@H]%12[C@](CCN%12CC[C@@H]%10OC%11=O)9C%13=CC=CC(O)=C8%13)=O

>  <name>  (377) 
Tabernaesine C

>  <InChI>  (377) 
InChI=1S/C42H46N4O7/c1-51-33(49)24-19-38-12-16-52-36(38)37(21-45-14-10-40(34(38)45)25-5-2-3-7-27(25)43-32(24)40)17-23-18-39-20-30(48)53-29(39)9-13-44-15-11-41(35(39)44)26-6-4-8-28(47)31(26)46(22-37)42(23,41)50/h2-8,23,29,34-36,43,47,50H,9-22H2,1H3/t23-,29+,34+,35+,36+,37+,38+,39+,40+,41-,42-/m1/s1

>  <rotatable bonds>  (377) 
1

>  <HBD>  (377) 
3

>  <HBA>  (377) 
11

>  <molwt>  (377) 
718.3366498120002

>  <pubchem cid>  (377) 
None

>  <species>  (377) 
T. pachysiphon

>  <references>  (377) 
33112136

>  <activities>  (377) 
Cytotoxicity

$$$$

     RDKit          3D

 59 71  0  0  0  0  0  0  0  0999 V2000
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    0.7268    0.2457   -0.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8938    0.8461   -1.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2213    0.1279   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3900   -0.0375    0.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2381    2.0594   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3401   -1.0903   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -1.2544   -0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4349   -2.7248   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -2.8781    0.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9290   -2.1656   -0.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2857   -0.7432   -1.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0586   -0.5691   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -1.9216   -3.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4913   -4.4413   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -4.4581   -0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7880    0.2806   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2940    3.8148    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023    3.7502    2.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785    3.6862    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9301    4.8999    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    4.5414    3.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    3.9248    5.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -2.5916    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -3.5743    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -3.2838    2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 32 31  1  6
 32 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 43  1  0
 36 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 34 57  1  0
 57 58  1  0
 58 59  2  0
 32  2  1  0
 36  2  1  0
 50  3  1  0
 25  5  1  0
  6 30  1  6
 23  7  1  0
 22 14  1  0
 21 16  1  0
 22 27  1  6
 42 34  1  0
 35 39  1  6
 58 43  1  0
 50 44  1  0
M  END
>  <canonical_smiles>  (378) 
O[C@]12N3C[C@]4([C@H]5[C@]6(CC(C(OC)=O)=C7NC8=CC=CC=C8[C@]79[C@H]6N(C4)CC9)CCO5)C[C@]1([H])C[C@]%10([C@H]%11[C@@]2(CCN%11CC[C@@H]%10O%12)C%13=CC=C(C(O)=C%133)CN(CC)CC)CC%12=O

>  <name>  (378) 
Tabernaesine D

>  <InChI>  (378) 
InChI=1S/C47H57N5O7/c1-4-49(5-2)24-27-10-11-31-35(36(27)54)52-26-42(20-28-21-44-23-34(53)59-33(44)12-16-50-18-14-46(31,40(44)50)47(28,52)56)25-51-17-13-45-30-8-6-7-9-32(30)48-37(45)29(38(55)57-3)22-43(39(45)51)15-19-58-41(42)43/h6-11,28,33,39-41,48,54,56H,4-5,12-26H2,1-3H3/t28-,33+,39+,40+,41+,42+,43+,44+,45+,46-,47-/m1/s1

>  <rotatable bonds>  (378) 
5

>  <HBD>  (378) 
3

>  <HBA>  (378) 
12

>  <molwt>  (378) 
803.4257991640001

>  <pubchem cid>  (378) 
None

>  <species>  (378) 
T. pachysiphon

>  <references>  (378) 
33112136

>  <activities>  (378) 
Cytotoxicity

$$$$

     RDKit          3D

 58 70  0  0  0  0  0  0  0  0999 V2000
    0.9921   -1.4207    1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -1.2561    0.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863   -0.0082   -0.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.3288   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -0.6122   -0.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3281    0.0772    1.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7207    0.7478    0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6402    1.8416   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    2.5182   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569    3.8926    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    4.8246    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    6.1794    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    4.3804    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301    1.6969   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9037    0.5645   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1954    0.0931   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371   -1.2570   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -2.1934   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -1.7278   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6089    0.3466   -0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8367   -0.3781    0.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9975   -1.3509   -0.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.5472   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -1.5275   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -0.0261   -1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.9519    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -0.3957    2.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -1.1334    1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.0198    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.2133   -0.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2685   -3.5629    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0224   -1.4942    0.6476 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5879    4.4571   -0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574    3.8238   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.1681   -2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    4.8457    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    5.3390    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -2.5188   -0.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
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 19 20  1  0
 20 21  2  0
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 22 23  1  0
 23 24  1  6
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 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 32 31  1  1
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 34 33  1  1
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 36 37  1  0
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 40 41  1  0
 41 42  1  0
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 44 43  1  1
 44 45  1  0
 45 46  2  0
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 47 48  2  0
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 49 50  1  0
 49 51  2  0
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 52 53  1  0
 53 54  1  0
 54 55  1  0
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 56 57  1  0
 44 58  1  0
 32  2  1  0
 44  2  1  0
 51  3  1  0
 25  5  1  0
  6 30  1  1
 23  7  1  0
 22 14  1  0
 21 16  1  0
 22 27  1  6
 38 34  1  0
 58 34  1  0
 58 41  1  1
 51 45  1  0
M  END
>  <canonical_smiles>  (379) 
O[C@]12N3C[C@]4([C@H]5[C@]6(CC(C(OC)=O)=C7NC8=CC=CC=C8[C@]79[C@H]6N(C4)CC9)CCO5)C[C@]1([H])C[C@]%10%11CCO[C@H]%10CCN%12CC[C@](C%13=CC=C(C(O)=C%133)CN(CC)CC)2[C@H]%11%12

>  <name>  (379) 
Tabernaesine E

>  <InChI>  (379) 
InChI=1S/C47H59N5O6/c1-4-49(5-2)25-28-10-11-32-35(36(28)53)52-27-42(22-29-23-43-15-20-57-34(43)12-17-50-19-14-46(32,40(43)50)47(29,52)55)26-51-18-13-45-31-8-6-7-9-33(31)48-37(45)30(38(54)56-3)24-44(39(45)51)16-21-58-41(42)44/h6-11,29,34,39-41,48,53,55H,4-5,12-27H2,1-3H3/t29-,34+,39+,40+,41+,42+,43-,44+,45+,46-,47-/m1/s1

>  <rotatable bonds>  (379) 
5

>  <HBD>  (379) 
3

>  <HBA>  (379) 
11

>  <molwt>  (379) 
789.4465346080001

>  <pubchem cid>  (379) 
None

>  <species>  (379) 
T. pachysiphon

>  <references>  (379) 
33112136

>  <activities>  (379) 
Cytotoxicity

$$$$

     RDKit          3D

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  8  9  2  0
  9 10  1  0
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 13 14  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 21 17  1  6
  7 22  1  0
 23 22  1  1
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 31 36  1  1
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  3 50  1  1
 50 51  1  0
 19  2  1  0
 21  3  1  0
 24  5  1  0
 14  6  1  0
 13  8  1  0
 21 14  1  0
 32 23  1  0
 30 26  1  1
 42 29  1  0
 49 29  1  0
 35 31  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (380) 
O[C@H]1[C@]2(C[C@]3([H])[C@]4([H])N(C5=CC=CC=C5[C@@]46CCN(C[C@@H]1O)[C@H]62)C[C@]7(C3)CN8CC[C@@]9%10[C@@H]8[C@@]%11([C@H]7OCC%11)CC(C(OC)=O)=C9NC%12=CC=CC=C%12%10)CC

>  <name>  (380) 
Tabernaesine F

>  <InChI>  (380) 
InChI=1S/C42H50N4O5/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30(47)33(39)48)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(49)50-2)20-40(36(41)45)14-17-51-37(38)40/h4-11,24,30,32-33,35-37,43,47-48H,3,12-23H2,1-2H3/t24-,30+,32+,33-,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1

>  <rotatable bonds>  (380) 
2

>  <HBD>  (380) 
3

>  <HBA>  (380) 
9

>  <molwt>  (380) 
690.3781207

>  <pubchem cid>  (380) 
None

>  <species>  (380) 
T. pachysiphon

>  <references>  (380) 
33112136

>  <activities>  (380) 
Cytotoxicity

$$$$

     RDKit          3D

 52 63  0  0  0  0  0  0  0  0999 V2000
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  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 21 17  1  6
  7 22  1  0
 23 22  1  6
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 31 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 37 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
  6 50  1  6
  3 51  1  1
 51 52  1  0
 19  2  1  0
 21  3  1  0
 24  5  1  0
 14  6  1  0
 13  8  1  0
 21 14  1  0
 32 23  1  0
 30 26  1  6
 42 29  1  0
 49 29  1  0
 35 31  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (381) 
O[C@H]1[C@]2(C[C@]3([H])[C@@]4(N(C5=CC=CC=C5[C@@]46CCN(C[C@@H]1O)[C@H]62)C[C@]7(C3)CN8CC[C@@]9%10[C@@H]8[C@@]%11([C@H]7OCC%11)CC(C(OC)=O)=C9NC%12=CC=CC=C%12%10)O)CC

>  <name>  (381) 
Tabernaesine G

>  <InChI>  (381) 
InChI=1S/C42H50N4O6/c1-3-38-19-24-18-37(23-46-29-11-7-5-9-27(29)41(42(24,46)50)13-16-44(35(38)41)21-30(47)32(38)48)22-45-15-12-40-26-8-4-6-10-28(26)43-31(40)25(33(49)51-2)20-39(34(40)45)14-17-52-36(37)39/h4-11,24,30,32,34-36,43,47-48,50H,3,12-23H2,1-2H3/t24-,30+,32-,34+,35+,36+,37+,38-,39+,40+,41-,42-/m1/s1

>  <rotatable bonds>  (381) 
2

>  <HBD>  (381) 
4

>  <HBA>  (381) 
10

>  <molwt>  (381) 
706.37303532

>  <pubchem cid>  (381) 
None

>  <species>  (381) 
T. pachysiphon

>  <references>  (381) 
33112136

>  <activities>  (381) 
Cytotoxicity

$$$$

     RDKit          3D

 51 62  0  0  0  0  0  0  0  0999 V2000
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    6.2863    0.2678    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.8556    2.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5398   -0.3308    0.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8474    0.0426   -2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.4075   -1.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9229    1.4677   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8938   -0.9999   -1.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5940   -0.7598   -2.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -1.6035   -2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -1.6985   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.7127    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -1.0116    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -2.1726    1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -2.3696    2.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -3.5264    2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -3.0702    2.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -0.0670    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672    0.1399    0.7915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    1.3401    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2975    1.9978   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533    3.1500   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    3.6769   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007    3.0374   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461    1.8848   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    0.4209    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    1.4290    3.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 21 17  1  6
  7 22  1  0
 23 22  1  6
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 31 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 37 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
  3 50  1  1
 50 51  1  0
 19  2  1  0
 21  3  1  0
 24  5  1  0
 14  6  1  0
 13  8  1  0
 21 14  1  0
 32 23  1  0
 30 26  1  1
 42 29  1  0
 49 29  1  0
 35 31  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (382) 
O[C@H]1[C@]2(C[C@]3([H])[C@]4([H])N(C5=CC=CC=C5[C@@]46CCN(C[C@@H]1O)[C@H]62)C[C@@]7(C3)CN8CC[C@@]9%10[C@@H]8[C@@]%11([C@H]7OCC%11)CC(C(OC)=O)=C9NC%12=CC=CC=C%12%10)CC

>  <name>  (382) 
Tabernaesine H

>  <InChI>  (382) 
InChI=1S/C42H50N4O5/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30(47)33(39)48)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(49)50-2)20-40(36(41)45)14-17-51-37(38)40/h4-11,24,30,32-33,35-37,43,47-48H,3,12-23H2,1-2H3/t24-,30+,32+,33-,35+,36+,37+,38-,39-,40+,41+,42+/m1/s1

>  <rotatable bonds>  (382) 
2

>  <HBD>  (382) 
3

>  <HBA>  (382) 
9

>  <molwt>  (382) 
690.3781207

>  <pubchem cid>  (382) 
None

>  <species>  (382) 
T. pachysiphon

>  <references>  (382) 
33112136

>  <activities>  (382) 
Cytotoxicity

$$$$

     RDKit          3D

 52 63  0  0  0  0  0  0  0  0999 V2000
   -5.8792   -0.6829   -1.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -1.1845   -0.4692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4559   -0.9758   -0.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5373   -0.8807   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -0.6318   -0.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6707    2.6931    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    3.1182    3.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2402   -0.4948   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3034    0.7973   -2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.2602   -0.9481 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4923    0.4916   -0.8157 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0852   -0.9631   -0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5105   -0.9285    0.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6608    0.0660    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.7089    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.0578    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -2.0507   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -2.1973   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -3.4982   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0070    0.5256    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    1.1163    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    2.3771    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    3.0227    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    2.4038    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    1.1408   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -2.4523    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -3.3298   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 22 18  1  1
  8 23  1  0
 24 23  1  1
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  1  0
 32 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 38 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
  3 51  1  1
 51 52  1  0
 20  2  1  0
 22  3  1  0
 25  5  1  0
 15  6  1  0
 14  9  1  0
 22 15  1  0
 33 24  1  0
 31 27  1  6
 43 30  1  0
 50 30  1  0
 36 32  1  0
 50 45  1  0
M  END
>  <canonical_smiles>  (383) 
O[C@H]1[C@]2(C[C@]3([H])[C@]4(O)N(C5=CC=CC=C5[C@@]46CCN(C[C@@H]1O)[C@H]62)C[C@@]7(C3)CN8CC[C@@]9%10[C@@H]8[C@@]%11([C@H]7OCC%11)CC(C(OC)=O)=C9NC%12=CC=CC=C%12%10)CC

>  <name>  (383) 
Tabernaesine I

>  <InChI>  (383) 
InChI=1S/C42H50N4O6/c1-3-38-19-24-18-37(23-46-29-11-7-5-9-27(29)41(42(24,46)50)13-16-44(35(38)41)21-30(47)32(38)48)22-45-15-12-40-26-8-4-6-10-28(26)43-31(40)25(33(49)51-2)20-39(34(40)45)14-17-52-36(37)39/h4-11,24,30,32,34-36,43,47-48,50H,3,12-23H2,1-2H3/t24-,30+,32-,34+,35+,36+,37-,38-,39+,40+,41-,42-/m1/s1

>  <rotatable bonds>  (383) 
2

>  <HBD>  (383) 
4

>  <HBA>  (383) 
10

>  <molwt>  (383) 
706.37303532

>  <pubchem cid>  (383) 
None

>  <species>  (383) 
T. pachysiphon

>  <references>  (383) 
33112136

>  <activities>  (383) 
Cytotoxicity

$$$$

     RDKit          3D

 50 62  0  0  0  0  0  0  0  0999 V2000
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   -4.5887    0.2493   -1.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8574    0.8972   -1.8394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3872    2.4765   -1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    2.0102   -0.7120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2303    1.9263    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    0.7580    1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  6
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  4  5  1  6
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  6  7  1  1
  7  8  1  0
  9  8  1  1
  9 10  1  0
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 29 30  1  0
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 49 50  1  6
  9  3  1  0
 50  3  1  0
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 12  8  1  0
 48 10  1  0
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 30 21  1  0
 49 22  1  0
 28 24  1  1
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 47 27  1  0
 33 29  1  0
 47 42  1  0
M  END
>  <canonical_smiles>  (384) 
CC[C@@]12[C@H](O3)[C@H]3CN4[C@@H]1[C@@]5(CC4)C6=CC=CC=C6N(C[C@]7(C8)CN9CC[C@@]%10%11[C@@H]9[C@@]%12([C@H]7OCC%12)CC(C(OC)=O)=C%10NC%13=CC=CC=C%13%11)[C@@]5([H])[C@@]8([H])C2

>  <name>  (384) 
Tabernaesine J

>  <InChI>  (384) 
InChI=1S/C42H48N4O4/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30-33(39)50-30)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(47)48-2)20-40(36(41)45)14-17-49-37(38)40/h4-11,24,30,32-33,35-37,43H,3,12-23H2,1-2H3/t24-,30-,32+,33-,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1

>  <rotatable bonds>  (384) 
2

>  <HBD>  (384) 
1

>  <HBA>  (384) 
8

>  <molwt>  (384) 
672.3675560159999

>  <pubchem cid>  (384) 
None

>  <species>  (384) 
T. pachysiphon

>  <references>  (384) 
33112136

>  <activities>  (384) 
Cytotoxicity

$$$$

     RDKit          3D

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  5  6  1  0
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 19 20  1  0
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 22 23  1  0
 23 24  1  0
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 29 30  1  0
 30 31  1  0
 30 32  2  0
 16 33  1  0
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 41 42  2  0
 38 43  2  0
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 10 46  2  0
 46 47  1  0
 11  5  1  0
 45  6  1  0
 35 14  2  0
 33 19  1  0
 24 18  1  0
 23 29  1  6
 27 22  1  0
 44 36  1  0
 43 42  1  0
M  END
>  <canonical_smiles>  (385) 
O=C(OC)C1C2N(C)C/C(C1CC(C3=CC(NC5=C4CCN7[C@@H]6C5CC(C7)CC6C(C)=O)=C4C=C3)C8=C(C(C=CC=C9)=C9N8)C2)=C\C

>  <name>  (385) 
Tabernamidine A

>  <InChI>  (385) 
InChI=1S/C40H46N4O3/c1-5-23-20-43(3)35-18-31-25-8-6-7-9-33(25)41-38(31)30(17-29(23)36(35)40(46)47-4)24-10-11-26-27-12-13-44-19-22-14-28(21(2)45)39(44)32(15-22)37(27)42-34(26)16-24/h5-11,16,22,28-30,32,35-36,39,41-42H,12-15,17-20H2,1-4H3/b23-5+/t22?,28?,29?,30?,32?,35?,36?,39-/m0/s1

>  <rotatable bonds>  (385) 
3

>  <HBD>  (385) 
2

>  <HBA>  (385) 
5

>  <molwt>  (385) 
630.356991332

>  <pubchem cid>  (385) 
None

>  <species>  (385) 
T. corymbosa

>  <references>  (385) 
27077800

>  <activities>  (385) 
Growth inhibitory

$$$$

     RDKit          3D

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 25 26  1  0
 10 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 29 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 39 45  1  0
 45 46  1  0
 45 47  1  0
 47  3  1  0
 28  7  2  0
 37 36  1  0
 36 31  1  0
 40  4  1  0
 27 26  1  0
 25 17  1  0
 21 16  1  0
 19 15  1  0
M  END
>  <canonical_smiles>  (386) 
C/C=C1C5C[C@H]([C@@]2=CC=C(C(CCN(C9)C8C7CC9CC8C(C)=O)=C7N6)C6=C2)C(NC4=CC=CC=C34)=C3CC(C5C(OC)=O)N(C)C/1

>  <name>  (386) 
Tabernamidine B

>  <InChI>  (386) 
InChI=1S/C40H46N4O3/c1-5-23-20-43(3)35-18-31-25-8-6-7-9-33(25)41-38(31)30(17-29(23)36(35)40(46)47-4)24-10-11-26-27-12-13-44-19-22-14-28(21(2)45)39(44)32(15-22)37(27)42-34(26)16-24/h5-11,16,22,28-30,32,35-36,39,41-42H,12-15,17-20H2,1-4H3/b23-5+/t22?,28?,29?,30-,32?,35?,36?,39?/m1/s1

>  <rotatable bonds>  (386) 
3

>  <HBD>  (386) 
2

>  <HBA>  (386) 
5

>  <molwt>  (386) 
630.356991332

>  <pubchem cid>  (386) 
None

>  <species>  (386) 
T. corymbosa

>  <references>  (386) 
27077800

>  <activities>  (386) 
Growth inhibitory

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -4.9773    0.2135    1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -0.3786    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.1548    0.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0603    1.5434   -0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0759    2.3092   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3246    1.7928   -2.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.2900    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    2.3998    0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -3.2333   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -3.2769   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 16 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 24 29  1  0
 24 30  1  1
 10 31  1  0
 31 32  1  0
  8  3  1  0
 29  3  1  0
 32  7  1  0
 23  9  1  0
 20 11  1  0
M  END
>  <canonical_smiles>  (387) 
CC[C@@]12C=CC([H])N3[C@]1([H])C4=C(C5=C(C(OC)=C(C(OC)=C5)OC)N4[C@@](C(OC)=O)(C2)O)CC3

>  <name>  (387) 
10,11,12-Trimethoxy14,15-didehydrovincanmine

>  <InChI>  (387) 
InChI=1S/C24H30N2O6/c1-6-23-9-7-10-25-11-8-14-15-12-16(29-2)19(30-3)20(31-4)17(15)26(18(14)21(23)25)24(28,13-23)22(27)32-5/h7,9,12,21,28H,6,8,10-11,13H2,1-5H3/t21-,23+,24+/m1/s1

>  <rotatable bonds>  (387) 
5

>  <HBD>  (387) 
1

>  <HBA>  (387) 
8

>  <molwt>  (387) 
442.21038667999994

>  <pubchem cid>  (387) 
None

>  <species>  (387) 
T. bovina

>  <references>  (387) 
34218044

>  <activities>  (387) 
Hypoglycemic

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.7376    1.5339    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    1.0083   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    0.0066    0.1934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6902   -1.0214    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -2.1208    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4122   -2.0214   -1.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.4984   -1.0675 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1810    1.8400    2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    2.4527    3.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    3.2794    4.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    2.0962    2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    0.8067    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -1.8635   -2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -2.6943   -1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 14 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 22 27  2  0
 10 28  1  0
 28 29  1  0
  8  3  1  0
 27  3  1  0
 29  7  1  0
 21  9  1  0
 18 11  1  0
M  END
>  <canonical_smiles>  (388) 
CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=C(C(OC)=C5)OC)N4C(C(OC)=O)=C2)CC3

>  <name>  (388) 
10,11-Dimethoxy-14,15-didehydroapovincanmine

>  <InChI>  (388) 
InChI=1S/C23H26N2O4/c1-5-23-8-6-9-24-10-7-14-15-11-18(27-2)19(28-3)12-16(15)25(20(14)21(23)24)17(13-23)22(26)29-4/h6,8,11-13,21H,5,7,9-10H2,1-4H3/t21-,23+/m1/s1

>  <rotatable bonds>  (388) 
4

>  <HBD>  (388) 
0

>  <HBA>  (388) 
6

>  <molwt>  (388) 
394.18925731199994

>  <pubchem cid>  (388) 
None

>  <species>  (388) 
T. bovina

>  <references>  (388) 
34218044

>  <activities>  (388) 
Hypoglycemic

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
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    1.2339    0.4437   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    1.0463    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7642   -3.1487   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8201    0.9576    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    2.3294    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5930    2.1905    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    2.2790    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -2.3344   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 14 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  1  0
  8  3  1  0
 23  3  1  0
 25  7  1  0
 21  9  1  0
 18 11  1  0
M  END
>  <canonical_smiles>  (389) 
CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=C(C(OC)=C5)OC)N4C=C2)CC3

>  <name>  (389) 
10,11-Dimethoxy-14,15-didehydrovincanmenine

>  <InChI>  (389) 
InChI=1S/C21H24N2O2/c1-4-21-7-5-9-22-10-6-14-15-12-17(24-2)18(25-3)13-16(15)23(11-8-21)19(14)20(21)22/h5,7-8,11-13,20H,4,6,9-10H2,1-3H3/t20-,21+/m1/s1

>  <rotatable bonds>  (389) 
3

>  <HBD>  (389) 
0

>  <HBA>  (389) 
4

>  <molwt>  (389) 
336.183778008

>  <pubchem cid>  (389) 
None

>  <species>  (389) 
T. bovina

>  <references>  (389) 
34218044

>  <activities>  (389) 
Hypoglycemic

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 16  3  1  0
  9  4  1  0
 30  5  1  0
 19  8  1  0
 27 18  1  0
M  END
>  <canonical_smiles>  (390) 
CC[C@]1([C@]2([H])N3CCC4=C2N([C@@](C(OC)=O)(C1)O)C5=C4C=C(OC)C(OC)=C5)C=CC3[H]

>  <name>  (390) 
10,11-Dimethoxy-14,15-didehydrovincanmine

>  <InChI>  (390) 
InChI=1S/C23H28N2O5/c1-5-22-8-6-9-24-10-7-14-15-11-17(28-2)18(29-3)12-16(15)25(19(14)20(22)24)23(27,13-22)21(26)30-4/h6,8,11-12,20,27H,5,7,9-10,13H2,1-4H3/t20-,22+,23+/m1/s1

>  <rotatable bonds>  (390) 
4

>  <HBD>  (390) 
1

>  <HBA>  (390) 
7

>  <molwt>  (390) 
412.19982199599997

>  <pubchem cid>  (390) 
None

>  <species>  (390) 
T. bovina

>  <references>  (390) 
34218044

>  <activities>  (390) 
Hypoglycemic

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -4.8105    1.1971    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    0.1593   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -0.1689    0.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1939   -0.6564    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -1.9008    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -2.8092    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.4869    0.5911 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2155   -2.1581    1.6257 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1169   -1.2333   -0.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5727   -0.8672   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1188    0.3345   -0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8541    3.5580   -1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    4.8947   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    3.2749    0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.1152    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    1.1607   -1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -3.2661   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -3.4588   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  7  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 15 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  1  0
 23 29  1  6
 11 30  1  0
 30 31  1  0
  9  3  1  0
 28  3  1  0
 31  7  1  0
 22 10  1  0
 19 12  1  0
M  CHG  2   7   1   8  -1
M  END
>  <canonical_smiles>  (391) 
CC[C@@]12C=CC([H])[N+]3([O-])[C@]1([H])C4=C(C5=C(C=C(C(OC)=C5)OC)N4[C@](C(OC)=O)(C2)O)CC3

>  <name>  (391) 
10,11-Dimethoxy-14,15-didehydrovincanmine N4-oxide

>  <InChI>  (391) 
InChI=1S/C23H28N2O6/c1-5-22-8-6-9-25(28)10-7-14-15-11-17(29-2)18(30-3)12-16(15)24(19(14)20(22)25)23(27,13-22)21(26)31-4/h6,8,11-12,20,27H,5,7,9-10,13H2,1-4H3/t20-,22+,23-,25?/m1/s1

>  <rotatable bonds>  (391) 
4

>  <HBD>  (391) 
1

>  <HBA>  (391) 
7

>  <molwt>  (391) 
428.19473661599994

>  <pubchem cid>  (391) 
None

>  <species>  (391) 
T. bovina

>  <references>  (391) 
34218044

>  <activities>  (391) 
Hypoglycemic

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -5.1790    0.5177    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.5208   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4170   -1.8267   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -1.0452   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.2760   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.2471    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    0.9393    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -0.3836    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8884   -1.3657    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.9021    0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    3.2566    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0713    1.4886   -0.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6825    2.4962   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    3.7629   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    4.7857   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    2.1894   -2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    1.0403   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    2.1226    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -3.2648   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -3.6335   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  7  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 15 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  1  0
 23 29  1  1
 11 30  1  0
 30 31  1  0
  9  3  1  0
 28  3  1  0
 31  7  1  0
 22 10  1  0
 19 12  1  0
M  CHG  2   7   1   8  -1
M  END
>  <canonical_smiles>  (392) 
CC[C@@]12C=CC[N+]3([O-])[C@]1([H])C4=C(C5=C(C=C(C(OC)=C5)OC)N4[C@@](C(OC)=O)(C2)O)CC3

>  <name>  (392) 
10,11-Dimethoxy-16-epi-14,15-didehydrovincanmine N4-oxide

>  <InChI>  (392) 
InChI=1S/C23H28N2O6/c1-5-22-8-6-9-25(28)10-7-14-15-11-17(29-2)18(30-3)12-16(15)24(19(14)20(22)25)23(27,13-22)21(26)31-4/h6,8,11-12,20,27H,5,7,9-10,13H2,1-4H3/t20-,22+,23+,25?/m1/s1

>  <rotatable bonds>  (392) 
4

>  <HBD>  (392) 
1

>  <HBA>  (392) 
7

>  <molwt>  (392) 
428.19473661599994

>  <pubchem cid>  (392) 
None

>  <species>  (392) 
T. bovina

>  <references>  (392) 
34218044

>  <activities>  (392) 
Hypoglycemic

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.9283    2.4958   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.1436   -0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.6881   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1028   -0.5341    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.5639    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    1.5371    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    2.8958   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    2.8983    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    1.8435    0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.5097    0.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6808   -0.4890   -0.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1544   -0.8715    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835   -1.8166   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -1.7696   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -1.6789    1.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0520   -2.7863    0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -3.9216    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.0690   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.2470   -1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    1.7905   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
  8  3  1  0
 13  5  1  0
 22 11  1  0
 17 12  1  0
 27 16  1  0
M  END
>  <canonical_smiles>  (393) 
COC1=CC2=C(C=C1OC)N3C4=C2CCN5[C@@]4([C@@](CC)(C[C@@H]3OC)C=CC5)[H]

>  <name>  (393) 
10,11-Dimethoxy-16-O-methyllisoeburnamenine

>  <InChI>  (393) 
InChI=1S/C22H28N2O3/c1-5-22-8-6-9-23-10-7-14-15-11-17(25-2)18(26-3)12-16(15)24(19(13-22)27-4)20(14)21(22)23/h6,8,11-12,19,21H,5,7,9-10,13H2,1-4H3/t19-,21-,22+/m0/s1

>  <rotatable bonds>  (393) 
4

>  <HBD>  (393) 
0

>  <HBA>  (393) 
5

>  <molwt>  (393) 
368.20999275599996

>  <pubchem cid>  (393) 
None

>  <species>  (393) 
T. bovina

>  <references>  (393) 
34218044

>  <activities>  (393) 
Hypoglycemic

$$$$

     RDKit          3D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -4.3847   -1.3212    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7983    2.5647   -1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.3794   -2.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9903   -2.4843    2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -2.0878    3.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  4  6  1  1
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  1  0
 11 29  1  0
 29 30  1  0
  9  3  1  0
 28  3  1  0
 23  5  1  0
 30  8  1  0
 22 10  1  0
 21 12  1  0
M  END
>  <canonical_smiles>  (394) 
CC[C@@]12[C@H](O3)C([H])=CN4[C@]1([H])C5=C(C6=C(C=C(OC)C(OC)=C6)N5[C@@]3(C(OC)=O)C2)CC4

>  <name>  (394) 
10,11-Dimethoxycriocerine

>  <InChI>  (394) 
InChI=1S/C23H26N2O5/c1-5-22-12-23(21(26)29-4)25-15-11-17(28-3)16(27-2)10-14(15)13-6-8-24(20(22)19(13)25)9-7-18(22)30-23/h7,9-11,18,20H,5-6,8,12H2,1-4H3/t18-,20-,22-,23+/m1/s1

>  <rotatable bonds>  (394) 
4

>  <HBD>  (394) 
0

>  <HBA>  (394) 
7

>  <molwt>  (394) 
410.18417193199997

>  <pubchem cid>  (394) 
None

>  <species>  (394) 
T. bovina

>  <references>  (394) 
34218044

>  <activities>  (394) 
Hypoglycemic

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
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   -4.6670   -1.1843   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3276   -1.1241   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7519   -2.1344    0.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0741   -2.8198   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -1.7328   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2105   -0.8121   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    0.3125   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    1.5716   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.7920    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -2.0578    2.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.4178    0.7865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7212    1.3344   -0.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    2.6230   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.7175    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 17 21  1  1
 21 22  1  0
 17 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
  8  3  1  0
 13  5  1  0
 26 11  1  0
 23 12  1  0
 24 20  1  0
M  END
>  <canonical_smiles>  (395) 
COC1=CC2=C(C=C1OC)C3=C4N2[C@@H](O)C[C@](C=CC5)(CC)[C@@]4([H])N5CC3

>  <name>  (395) 
10,11-Dimethoxy-isoeburnamenine

>  <InChI>  (395) 
InChI=1S/C21H26N2O3/c1-4-21-7-5-8-22-9-6-13-14-10-16(25-2)17(26-3)11-15(14)23(18(24)12-21)19(13)20(21)22/h5,7,10-11,18,20,24H,4,6,8-9,12H2,1-3H3/t18-,20-,21+/m0/s1

>  <rotatable bonds>  (395) 
3

>  <HBD>  (395) 
1

>  <HBA>  (395) 
5

>  <molwt>  (395) 
354.194342692

>  <pubchem cid>  (395) 
None

>  <species>  (395) 
T. bovina

>  <references>  (395) 
34218044

>  <activities>  (395) 
Hypoglycemic

$$$$

     RDKit          2D

 55 65  0  0  0  0  0  0  0  0999 V2000
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   -0.3785  -14.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9771   -3.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 14  1  1
 16 17  1  0
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 18 19  1  0
 19 20  1  0
 18 21  2  0
 17 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 11 28  2  0
 28 29  1  0
 10 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  2  0
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  1
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 46 47  1  0
 45 48  2  0
 36 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
  4  3  1  6
 41  4  1  0
 44  5  1  0
 32  8  2  0
 29  9  1  0
 23 15  1  0
 25 16  1  0
 28 17  1  0
 51 35  1  0
 44 38  1  0
 55 49  1  0
M  RAD  1  29   2
M  END
>  <canonical_smiles>  (396) 
C[C@H](O1)[C@]21[C@@]3([H])C[C@@](C4=C5C(C(CCN(C6)[C@]7([H])[C@@]8(C(OC)=O)C[C@]6([H])C[C@]7([H])CC)=C8[N]5)=CC=C4OC)([H])C9=C(C[C@]%10([H])N(C)[C@@]2([H])OC[C@]%103C(OC)=O)C%11=C(N9)C=CC=C%11

>  <name>  (396) 
Tabernaricatine A

>  <InChI>  (396) 
InChI=1S/C44H51N4O7/c1-7-24-16-23-19-42(40(49)52-5)37-27(14-15-48(20-23)38(24)42)26-12-13-31(51-4)34(36(26)46-37)29-17-32-43(41(50)53-6)21-54-39(44(32)22(2)55-44)47(3)33(43)18-28-25-10-8-9-11-30(25)45-35(28)29/h8-13,22-24,29,32-33,38-39,45H,7,14-21H2,1-6H3/t22-,23-,24-,29+,32-,33-,38-,39-,42+,43+,44-/m0/s1

>  <rotatable bonds>  (396) 
5

>  <HBD>  (396) 
1

>  <HBA>  (396) 
9

>  <molwt>  (396) 
747.375774972

>  <pubchem cid>  (396) 
102220194

>  <species>  (396) 
T. corymbosa;T. divaricata

>  <references>  (396) 
28876071;25449423;23944995

>  <activities>  (396) 
Antiproliferative;Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 47 55  0  0  0  0  0  0  0  0999 V2000
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 45 46  1  0
 47 45  1  6
 47  3  1  0
 46  5  1  0
 47  7  1  0
 41  8  1  0
 40 10  1  0
 30 13  1  0
 37 14  1  0
 29 18  1  0
 36 31  1  0
M  END
>  <canonical_smiles>  (397) 
CC[C@@]1([H])C[C@]2([H])C[C@@]3([H])C4=NC5=CC([C@@H]6C7=C(C[C@](C8C(OC)=O)([H])N(C)C[C@@H](CC)[C@@]8([H])C6)C9=CC=CC=C9N7)=CC=C5[C@@]4(O)CCN(C2)[C@]31[H]

>  <name>  (397) 
10′-Demethoxy-19,20-dihydrovobatensine D

>  <InChI>  (397) 
InChI=1S/C40H50N4O3/c1-5-23-15-22-16-30-37(23)44(20-22)14-13-40(46)31-12-11-25(17-33(31)42-38(30)40)28-18-27-24(6-2)21-43(3)34(35(27)39(45)47-4)19-29-26-9-7-8-10-32(26)41-36(28)29/h7-12,17,22-24,27-28,30,34-35,37,41,46H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,27-,28-,30-,34+,35?,37+,40+/m1/s1

>  <rotatable bonds>  (397) 
4

>  <HBD>  (397) 
2

>  <HBA>  (397) 
6

>  <molwt>  (397) 
634.38829146

>  <pubchem cid>  (397) 
None

>  <species>  (397) 
T. divaricata

>  <references>  (397) 
30169038

>  <activities>  (397) 
Antiproliferative

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.6880    1.0248    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.0080   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.3523    0.3821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9780   -1.4033   -0.6024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8306   -2.6190    0.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -3.6473   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -3.4380   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -1.9800   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8858    1.3010   -0.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3247    2.5837    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9883    0.9294    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    1.4178   -1.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    0.0747   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -1.2620   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9690   -0.7128   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -1.1083   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    0.6377   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    1.5682   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.9522   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    1.0075   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.8229    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -2.0611    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -3.0176    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 11 17  1  6
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 16  3  1  0
  9  4  1  0
 29  5  1  0
 19  8  1  0
 26 18  1  0
M  END
>  <canonical_smiles>  (398) 
CC[C@]1([C@]2([H])N3CCC4=C2N([C@](C(OC)=O)(C1)O)C5=C4C=C(O)C(OC)=C5)C=CC3[H]

>  <name>  (398) 
10-Hydroxy-11-methoxy-16-epi-14,15-didehydroVincanmine

>  <InChI>  (398) 
InChI=1S/C22H26N2O5/c1-4-21-7-5-8-23-9-6-13-14-10-16(25)17(28-2)11-15(14)24(18(13)19(21)23)22(27,12-21)20(26)29-3/h5,7,10-11,19,25,27H,4,6,8-9,12H2,1-3H3/t19-,21+,22-/m1/s1

>  <rotatable bonds>  (398) 
3

>  <HBD>  (398) 
2

>  <HBA>  (398) 
7

>  <molwt>  (398) 
398.18417193199997

>  <pubchem cid>  (398) 
None

>  <species>  (398) 
T. bovina

>  <references>  (398) 
34218044

>  <activities>  (398) 
Hypoglycemic

$$$$

     RDKit          3D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -4.0548   -1.3764    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -0.1299    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    0.0045    0.5518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4191    1.2424   -0.3830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5077    0.6564   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    2.0007    0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1115    2.1537    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    1.0958    2.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.2611    1.7959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1772    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    0.0540    1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.0644    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -0.1663   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.2206   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3599   -0.0813   -2.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085   -0.3201   -3.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    0.1920    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    0.3681    0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.2507    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.3062   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.5345   -1.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8545   -1.5875   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -1.3961   -3.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -2.4092   -4.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064   -2.7064   -1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -1.1351   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.2367    3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    1.1561    3.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    3.3700   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 23 26  2  0
 22 27  1  0
 11 28  1  0
 28 29  1  0
  6 30  1  6
  9  3  1  0
 27  3  1  0
 22  5  1  0
 29  8  1  0
 21 10  1  0
 20 12  1  0
M  END
>  <canonical_smiles>  (399) 
CC[C@@]12[C@H](O3)[C@H](CN4[C@]1([H])C5=C(C6=C(C=C(OC)C(O)=C6)N5[C@@]3(C(OC)=O)C2)CC4)O

>  <name>  (399) 
10-Hydroxy-11-methoxyvincanpusine

>  <InChI>  (399) 
InChI=1S/C22H26N2O6/c1-4-21-10-22(20(27)29-3)24-13-8-16(28-2)14(25)7-12(13)11-5-6-23(18(21)17(11)24)9-15(26)19(21)30-22/h7-8,15,18-19,25-26H,4-6,9-10H2,1-3H3/t15-,18+,19+,21-,22-/m0/s1

>  <rotatable bonds>  (399) 
3

>  <HBD>  (399) 
2

>  <HBA>  (399) 
8

>  <molwt>  (399) 
414.17908655199994

>  <pubchem cid>  (399) 
None

>  <species>  (399) 
T. bovina

>  <references>  (399) 
34218044

>  <activities>  (399) 
Hypoglycemic

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.6890   -0.4516    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.1083   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.5444   -0.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8825   -0.6893    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2282   -2.8603    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -2.7113   -0.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.3720   -1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0071   -0.7420   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5208    0.4873    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    1.4428    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    1.2565    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    0.0713    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -0.1815    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -0.9217    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    0.4213   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    1.3748    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5941    2.7125   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    3.7534    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    5.1042    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    3.0301   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    0.9028   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.4496    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.8388   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -3.4733   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 19 24  1  0
 19 25  1  1
 10 26  1  0
 26 27  1  0
  8  3  1  0
 24  3  1  0
 27  7  1  0
 18  9  1  0
 17 11  1  0
M  END
>  <canonical_smiles>  (400) 
CC[C@@]12C=CC([H])N3[C@]1([H])C4=C(C5=C(C=CC(O)=C5)N4[C@@](C(OC)=O)(C2)O)CC3

>  <name>  (400) 
10-Hydroxy-14,15-didehydrovincanmine

>  <InChI>  (400) 
InChI=1S/C21H24N2O4/c1-3-20-8-4-9-22-10-7-14-15-11-13(24)5-6-16(15)23(17(14)18(20)22)21(26,12-20)19(25)27-2/h4-6,8,11,18,24,26H,3,7,9-10,12H2,1-2H3/t18-,20+,21+/m1/s1

>  <rotatable bonds>  (400) 
2

>  <HBD>  (400) 
2

>  <HBA>  (400) 
6

>  <molwt>  (400) 
368.17360724799994

>  <pubchem cid>  (400) 
None

>  <species>  (400) 
T. bovina

>  <references>  (400) 
34218044

>  <activities>  (400) 
Hypoglycemic

$$$$

     RDKit          3D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.2050   -2.8104    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -1.9532    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.4441    1.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7388    0.1918    0.6529 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2770    1.7043    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    2.2871   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    1.8384   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    2.6601   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    1.9898   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.6671   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -0.1574   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.2365   -0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.2013    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -2.0810    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -1.7418    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524   -0.5508    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830   -0.2010    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    0.3087   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.0004   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.4649   -1.7565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1711   -0.1434   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -0.4571    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    0.8656    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  1
  3 22  1  0
 22 23  1  0
 21  4  1  0
 20  7  1  0
 19 10  1  0
 19 13  1  0
M  END
>  <canonical_smiles>  (401) 
C=C[C@H]([C@H]1CCN2CCC3=C(NC4=CC=C(O)C=C34)[C@@H]2C1)CO

>  <name>  (401) 
10-HydroxyAntirhine

>  <InChI>  (401) 
InChI=1S/C19H24N2O2/c1-2-12(11-22)13-5-7-21-8-6-15-16-10-14(23)3-4-17(16)20-19(15)18(21)9-13/h2-4,10,12-13,18,20,22-23H,1,5-9,11H2/t12-,13-,18-/m0/s1

>  <rotatable bonds>  (401) 
3

>  <HBD>  (401) 
3

>  <HBA>  (401) 
3

>  <molwt>  (401) 
312.18377800799993

>  <pubchem cid>  (401) 
None

>  <species>  (401) 
T. bufalina

>  <references>  (401) 
31302343

>  <activities>  (401) 
Inhibitory

$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
    1.9975  -10.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -6.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -7.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 14 23  1  0
  9 24  1  1
 24 25  1  0
  8  3  1  0
 10  5  1  0
  6 13  1  1
 16 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (402) 
C/C=C/1\CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=C4C=C(C=C5)OC)C)CO

>  <name>  (402) 
10-Methoxyaffinisine

>  <InChI>  (402) 
InChI=1S/C21H26N2O2/c1-4-12-10-23-19-9-16-15-7-13(25-3)5-6-18(15)22(2)21(16)20(23)8-14(12)17(19)11-24/h4-7,14,17,19-20,24H,8-11H2,1-3H3/b12-4+/t14-,17-,19+,20+/m1/s1

>  <rotatable bonds>  (402) 
2

>  <HBD>  (402) 
1

>  <HBA>  (402) 
4

>  <molwt>  (402) 
338.19942807199993

>  <pubchem cid>  (402) 
12067338

>  <species>  (402) 
T. dichotoma

>  <references>  (402) 
22350216

>  <activities>  (402) 
Vasorelaxant

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.0089   -1.8390   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -0.4336   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.3944   -0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5876    2.9369   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1328    0.3985    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -0.4595   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.4760   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -1.1262   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -0.9350   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581   -1.6214   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -1.4998    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -0.1089    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    0.5524    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.3554    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    0.8802    1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  6
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 19 26  2  0
 26 27  1  0
 12  3  1  0
 11  6  1  0
 18  8  1  0
 27 17  1  0
 26 25  1  0
M  END
>  <canonical_smiles>  (403) 
CC([H])([H])[C@]1([H])C(N(C2)CC3)[C@](CC2C1)(C(OC)=O)C4=C3C(C=C(OC)C=C5)=C5N4

>  <name>  (403) 
10-O-methyl ether, voacangine

>  <InChI>  (403) 
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13?,14-,20?,22+/m0/s1

>  <rotatable bonds>  (403) 
3

>  <HBD>  (403) 
1

>  <HBA>  (403) 
4

>  <molwt>  (403) 
368.209992756

>  <pubchem cid>  (403) 
None

>  <species>  (403) 
T. penduliflora

>  <references>  (403) 
10763593

>  <activities>  (403) 
Estrogenic

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.8165   -1.3284   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -1.5685   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.8687    0.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8186    0.5575    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    1.5808   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    1.2747    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.0488    0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0509   -1.1005   -0.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5375   -2.3727    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -2.0076    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -0.5792    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -3.2696    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -2.7672    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.5100    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.1706   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -1.2173   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -0.9827   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.3017   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    1.3580   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    1.0987   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    2.0334   -0.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    0.5196   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.8398   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -2.0310   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -3.3546   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    2.9527   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    3.8072   -0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    3.2711   -0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    4.5825   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 14  3  1  0
 21  6  1  0
  7 11  1  1
 20 15  1  0
M  END
>  <canonical_smiles>  (404) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC(=C(C=C5N3)OC)OC)C(=O)OC

>  <name>  (404) 
10-O-Methyljerantinine A

>  <InChI>  (404) 
InChI=1S/C23H28N2O4/c1-5-22-7-6-9-25-10-8-23(21(22)25)15-11-17(27-2)18(28-3)12-16(15)24-19(23)14(13-22)20(26)29-4/h6-7,11-12,21,24H,5,8-10,13H2,1-4H3/t21-,22-,23-/m0/s1

>  <rotatable bonds>  (404) 
4

>  <HBD>  (404) 
1

>  <HBA>  (404) 
6

>  <molwt>  (404) 
396.2049073759999

>  <pubchem cid>  (404) 
25112287

>  <species>  (404) 
T. corymbosa

>  <references>  (404) 
18778099

>  <activities>  (404) 
Cytotoxicity

$$$$

     RDKit          3D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -3.4963   -1.1731   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.2664   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.6198    0.4048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5458    0.7233    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.1783   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    0.9473   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7368   -1.0043    0.9063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9074   -0.6448    2.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.1087    2.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    1.2218    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.1111    2.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -1.2412    2.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3529   -0.6260    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -0.7507    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -0.1893   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.4904   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.5865   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.1717   -1.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.3203   -1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087    0.2268   -2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -1.4215    1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -1.9982    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    1.7831   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    2.1580   -3.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    1.9645   -2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    2.5591   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  8  3  1  0
 14  3  1  0
 22  6  1  0
  7 11  1  1
 15 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (405) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)OC)C(=O)OC

>  <name>  (405) 
10-O-Methyljerantinine B

>  <InChI>  (405) 
InChI=1S/C23H28N2O5/c1-5-22-10-12(20(26)29-4)18-23(6-7-25(21(22)23)11-17-19(22)30-17)13-8-15(27-2)16(28-3)9-14(13)24-18/h8-9,17,19,21,24H,5-7,10-11H2,1-4H3/t17-,19-,21-,22+,23-/m0/s1

>  <rotatable bonds>  (405) 
4

>  <HBD>  (405) 
1

>  <HBA>  (405) 
7

>  <molwt>  (405) 
412.1998219959999

>  <pubchem cid>  (405) 
25112286

>  <species>  (405) 
T. corymbosa

>  <references>  (405) 
18778099

>  <activities>  (405) 
Cytotoxicity

$$$$

     RDKit          3D

 31 36  0  0  0  0  0  0  0  0999 V2000
   -3.1846    1.2342   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    0.8672   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.5428   -1.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5793   -1.2063   -2.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3349   -2.8491   -2.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7588   -2.1475   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.2319    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    1.0241    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    2.2535    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6417    3.4762    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    3.2898    1.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    0.8921    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -0.3351    0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3803   -0.9952   -1.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6782   -2.4037   -0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -2.5966    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -1.4125    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -3.0870   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -3.9122   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    1.8401    0.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.2764    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.0147    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.6977   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.1841   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.9121   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -2.1999   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    1.0718    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    1.5597    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    2.8233    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.7853    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 22  1  0
 23 14  1  0
 15  3  1  0
 19  5  1  0
  4  6  1  1
 14 18  1  1
M  END
>  <canonical_smiles>  (406) 
CC[C@]3([C@H]5[C@@H]4O5)CC(C(OC)=O)=C([C@]62[C@H]3N(CC6)C4=O)NC1=C2C=C(OC)C(OC)=C1

>  <name>  (406) 
10-O-Methyljerantinine D

>  <InChI>  (406) 
InChI=1S/C23H26N2O6/c1-5-22-10-11(20(27)30-4)17-23(6-7-25(21(22)23)19(26)16-18(22)31-16)12-8-14(28-2)15(29-3)9-13(12)24-17/h8-9,16,18,21,24H,5-7,10H2,1-4H3/t16-,18+,21-,22+,23-/m0/s1

>  <rotatable bonds>  (406) 
4

>  <HBD>  (406) 
1

>  <HBA>  (406) 
7

>  <molwt>  (406) 
426.17908655199994

>  <pubchem cid>  (406) 
None

>  <species>  (406) 
T.  bovina

>  <references>  (406) 
37336417

>  <activities>  (406) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.7762   -1.0946    2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4487    2.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.2409    2.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8477   -0.4994    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    0.9130    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.0570    2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    3.3621    2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    4.4666    3.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    1.8832    4.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.0683    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    2.1400   -0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.6492   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    2.0829   -2.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    1.2526   -3.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.1162   -3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.9878   -4.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -1.8320   -5.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -0.5251   -2.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    0.2257   -1.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8002    0.3934   -1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.1896   -0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0477   -0.9680    0.6833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6746   -2.3167    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -2.4472    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.0653   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -3.3131    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -3.5552    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -2.5605    2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.6664   -4.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 14 29  2  0
 19 12  1  0
 21 10  1  0
 22  3  1  0
 28  3  1  0
 21 25  1  6
M  END
>  <canonical_smiles>  (407) 
CC[C@]34CC(C(OC)=O)=C2NC1=CC(C(OC)=C[C@](O)1[C@@]52[C@H]3N(CC5)CC=C4)=O

>  <name>  (407) 
10-O-Methylmelodinine M

>  <InChI>  (407) 
InChI=1S/C22H26N2O5/c1-4-20-6-5-8-24-9-7-21(19(20)24)17(13(11-20)18(26)29-3)23-16-10-14(25)15(28-2)12-22(16,21)27/h5-6,10,12,19,23,27H,4,7-9,11H2,1-3H3/t19-,20-,21-,22-/m0/s1

>  <rotatable bonds>  (407) 
3

>  <HBD>  (407) 
2

>  <HBA>  (407) 
7

>  <molwt>  (407) 
398.18417193199997

>  <pubchem cid>  (407) 
None

>  <species>  (407) 
T.  bovina

>  <references>  (407) 
37336417

>  <activities>  (407) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -4.5441    0.3103    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -0.0085    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    0.1061    1.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -0.2339    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.8665    0.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7112   -2.2736   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.8572   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -0.3686    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.5688    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -2.2983    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -2.5814   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -2.2387   -0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -3.0173   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -4.1680   -1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    0.1787    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    1.2938   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.5511   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    3.6416   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.1410   -1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    0.7218    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    1.0669    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    0.5614   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.0354   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.2394   -2.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    1.0902   -3.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    1.6977   -2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    1.4087   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    2.0235   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    2.9137   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -0.4296    3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
  2 30  2  0
 27 22  1  0
 23  5  1  0
 21  4  1  0
 12  7  1  0
 13  6  1  0
M  END
>  <canonical_smiles>  (408) 
CC(N(C3[C@@](C5)2C4C(CCCN4C5=O)(CC(OC)=O)CC3)C1=C2C=CC=C1OC)=O

>  <name>  (408) 
10-Oxo-Cylindrocarpidin

>  <InChI>  (408) 
InChI=1S/C23H28N2O5/c1-14(26)25-17-8-10-22(13-19(28)30-3)9-5-11-24-18(27)12-23(17,21(22)24)15-6-4-7-16(29-2)20(15)25/h4,6-7,17,21H,5,8-13H2,1-3H3/t17?,21?,22?,23-/m1/s1

>  <rotatable bonds>  (408) 
3

>  <HBD>  (408) 
0

>  <HBA>  (408) 
5

>  <molwt>  (408) 
412.19982199599997

>  <pubchem cid>  (408) 
None

>  <species>  (408) 
T. Amygdalifoli

>  <references>  (408) 
6047533

>  <activities>  (408) 


$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7 23  1  6
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (409) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)O)C(=O)OC

>  <name>  (409) 
11-Hydroxycoronaridine

>  <InChI>  (409) 
InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-16(6-7-23(11-12)19(13)21)15-5-4-14(24)9-17(15)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/t12-,13-,19-,21+/m0/s1

>  <rotatable bonds>  (409) 
2

>  <HBD>  (409) 
2

>  <HBA>  (409) 
4

>  <molwt>  (409) 
354.1943426919999

>  <pubchem cid>  (409) 
44566751

>  <species>  (409) 
T. calcarea

>  <references>  (409) 
12713407

>  <activities>  (409) 
Cytotoxicity

$$$$

     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
  9 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 22 15  1  0
 23 13  1  0
 14  8  1  0
 12  3  1  0
 11  6  1  0
M  END
>  <canonical_smiles>  (410) 
CC[C@@H]4[C@H](N(C5)CC3)[C@@H](C[C@@H]5C4)C2=C3C1=CC=C(OC)C=C1N2

>  <name>  (410) 
11-Methoxyibogamine

>  <InChI>  (410) 
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1

>  <rotatable bonds>  (410) 
2

>  <HBD>  (410) 
1

>  <HBA>  (410) 
2

>  <molwt>  (410) 
310.204513452

>  <pubchem cid>  (410) 
44566754

>  <species>  (410) 
T. calcarea

>  <references>  (410) 
12713407

>  <activities>  (410) 
Cytotoxicity

$$$$

     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0478   -2.8375   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.4206   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.6859   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -1.4350   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.8862    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.4754    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.2184    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.6597    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.5748    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    2.9582    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.2831    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -0.9044   -0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  2  0
  8  3  1  0
M  END
>  <canonical_smiles>  (411) 
OC(C1=CC=CC=C1C(O)=O)=O

>  <name>  (411) 
1,2-Benzenedicarboxylic acid

>  <InChI>  (411) 
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

>  <rotatable bonds>  (411) 
2

>  <HBD>  (411) 
2

>  <HBA>  (411) 
2

>  <molwt>  (411) 
166.026608672

>  <pubchem cid>  (411) 
1017

>  <species>  (411) 
T. catharinensis

>  <references>  (411) 
24660464

>  <activities>  (411) 
Antioxidant

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -4.6668    0.9730    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    0.3187    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.1254    0.3462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0721    1.1764    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.5878   -0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2244    2.7351    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    3.8952   -0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    4.9747    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    2.6337    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    1.8817   -1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.4108   -0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.0602   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    0.8355    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.3281    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    1.0982    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    2.4543    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.0091    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -1.5305    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -2.8887   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.7843   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -1.2771   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -1.6835   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.6895   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.5869   -1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6128   -2.0838   -1.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -2.2586   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -2.2803    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.1207    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -2.9970   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -3.0479   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  6
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 29 30  1  0
 24  3  1  0
 28  3  1  0
 23 11  1  0
 21 12  1  0
 30 22  1  0
M  END
>  <canonical_smiles>  (412) 
CC[C@]12C[C@](C(OC)=O)(O)N3C4=CC(OC)=C(OC)C=C4C5=C3[C@H]1N(CC=C2)CC5

>  <name>  (412) 
14,15-Didehydro-10,11-dimethoxy-16-epivincamine

>  <InChI>  (412) 
InChI=1S/C23H28N2O5/c1-5-22-8-6-9-24-10-7-14-15-11-17(28-2)18(29-3)12-16(15)25(19(14)20(22)24)23(27,13-22)21(26)30-4/h6,8,11-12,20,27H,5,7,9-10,13H2,1-4H3/t20-,22+,23-/m1/s1

>  <rotatable bonds>  (412) 
4

>  <HBD>  (412) 
1

>  <HBA>  (412) 
7

>  <molwt>  (412) 
412.199821996

>  <pubchem cid>  (412) 
16104883

>  <species>  (412) 
T. bovina;T. bufalina

>  <references>  (412) 
31302343;34218044

>  <activities>  (412) 
Hypoglycemic;Inhibitory

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.8945    2.4634    0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.3896    0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5698    0.8722    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -0.5945    0.4164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1876   -0.8728   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -0.2196    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.2310    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -2.5576    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -3.3185    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    1.9767   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    3.3180   -1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    3.8642   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    1.2044   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    0.4118    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.5272    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    1.5334    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    1.3374    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    2.3754    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    3.6874    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    0.0647    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549   -0.1495    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -1.4629    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -0.9738    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.7511    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.6151   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.8481   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.2887   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -2.6891   -0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -3.3984   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -3.0549   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24 15  1  0
 26 14  1  0
 30 25  1  0
 27  4  1  0
 28  9  1  0
M  END
>  <canonical_smiles>  (413) 
O[C@@](C[C@@](CC)4C=CC5)(C(OC)=O)N2C1=CC(OC)=C(OC)C=C1C3=C2C4N5CC3

>  <name>  (413) 
14,15-Didehydro-10,11-dimethoxyvincamine

>  <InChI>  (413) 
InChI=1S/C23H28N2O5/c1-5-22-8-6-9-24-10-7-14-15-11-17(28-2)18(29-3)12-16(15)25(19(14)20(22)24)23(27,13-22)21(26)30-4/h6,8,11-12,20,27H,5,7,9-10,13H2,1-4H3/t20?,22-,23-/m0/s1

>  <rotatable bonds>  (413) 
4

>  <HBD>  (413) 
1

>  <HBA>  (413) 
7

>  <molwt>  (413) 
412.19982199599997

>  <pubchem cid>  (413) 
16104884

>  <species>  (413) 
T. bufalina

>  <references>  (413) 
31302343

>  <activities>  (413) 
Inhibitory

$$$$

     RDKit          3D

 49 57  0  0  0  0  0  0  0  0999 V2000
   -3.4212   -2.0764    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758   -1.0517    2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    0.2277    2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    0.7285    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6619   -0.4072   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3305    1.4699    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    2.7279    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.7189    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  2  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 36 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  1  0
 32 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 43  1  0
 49 31  1  0
 42  3  1  0
 35  4  1  0
 28  7  2  0
 25 11  1  0
 17 11  1  0
 21 16  1  0
 19 15  1  0
M  END
>  <canonical_smiles>  (414) 
C\C=C3/C4CC(C5=CC(NC76CCN(C9)C8C7C[C@@H]9CC8CC)=C(C6=O)C=C5OC)C2=C(CC([C@H]4C(OC)=O)N(C)C3)C1=CC=CC=C1N2

>  <name>  (414) 
16′-Decarbomethoxyvoacamine pseudoindoxyl

>  <InChI>  (414) 
InChI=1S/C41H50N4O4/c1-6-23-14-22-15-31-38(23)45(20-22)13-12-41(31)39(46)30-19-35(48-4)27(17-33(30)43-41)28-16-26-24(7-2)21-44(3)34(36(26)40(47)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h7-11,17,19,22-23,26,28,31,34,36,38,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23?,26?,28?,31?,34?,36-,38?,41?/m0/s1

>  <rotatable bonds>  (414) 
4

>  <HBD>  (414) 
2

>  <HBA>  (414) 
7

>  <molwt>  (414) 
662.3832060799999

>  <pubchem cid>  (414) 
None

>  <species>  (414) 
T. corymbosa

>  <references>  (414) 
26918761

>  <activities>  (414) 
Growth inhibitory

$$$$

     RDKit          3D

 48 56  0  0  0  0  0  0  0  0999 V2000
    8.2183   -0.8692   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624    0.0163   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    0.5516    0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3672   -0.8880    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172   -0.7622    1.9963 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6803    0.8040    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    1.6929    0.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5613    0.7244   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -0.3953   -0.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4729    0.5951   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    0.9390   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    1.3786    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    1.5671    1.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    1.2321    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    1.2366    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6744    0.8708    0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3113    1.5255   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    1.8753    0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9665    0.3005   -0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8439    0.2560   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    0.8797   -2.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    0.8148   -3.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -0.3619   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    0.3888    1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1919    0.6914    0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335    0.7117    1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403    2.0220   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    2.5164   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    3.3668   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    3.8136   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552   -1.1941    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -1.4019    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -0.6093    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -1.4622    0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -2.7621    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -3.9644    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -5.1579    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -5.0867    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -3.8848    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -2.7058    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.4420   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    0.0586   -1.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -0.3445   -3.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    0.4386   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    0.8344   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.9969    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 22 25  2  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 26 33  1  6
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 17 43  2  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
  9 48  1  0
  8  3  1  0
 48  5  1  0
  7 13  1  6
 47 12  1  0
 47 15  1  0
 35 18  1  0
 30 20  1  0
 42 34  1  0
 42 37  1  0
M  END
>  <canonical_smiles>  (415) 
CC[C@@H]1C[C@H]2C[C@@]3([H])C1[N@](CCC4=C3NC5=CC([C@@]6([H])C[C@@H]7[C@H](C(OC)=O)[C@@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)=C(OC)C=C45)C2

>  <name>  (415) 
16'-Demethoxycarbonylvoacamine

>  <InChI>  (415) 
InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23+,27-,30+,32+,35-,37-,40?/m0/s1

>  <rotatable bonds>  (415) 
4

>  <HBD>  (415) 
2

>  <HBA>  (415) 
5

>  <molwt>  (415) 
646.38829146

>  <pubchem cid>  (415) 
44418785

>  <species>  (415) 
T. macrocarpa

>  <references>  (415) 
31140017

>  <activities>  (415) 
Antimalarial;Cytotoxicity

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -4.1664    0.1236    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.5708   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -0.8331    0.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -1.5488   -0.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4910   -2.8030    0.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -3.5017   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.8580   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -1.3593   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.7885   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    0.5155   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    1.1735   -0.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8381    2.5850   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    3.4013    0.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    4.8074    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    3.2074   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.5440    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    0.7173   -1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    0.8324   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -0.3412   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.2540   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    0.9598    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    2.0954    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    2.0589   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -1.6362    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -2.9349    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -3.5920    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 11 17  1  6
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 16  3  1  0
  9  4  1  0
 26  5  1  0
 19  8  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (416) 
CC[C@]1([C@]2([H])N3CCC4=C2N([C@](C(OC)=O)(C1)O)C5=C4C=CC=C5)C=CC3[H]

>  <name>  (416) 
16-Epi-14,15-didehydrovincanmine

>  <InChI>  (416) 
InChI=1S/C21H24N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-8,10,18,25H,3,9,11-13H2,1-2H3/t18-,20+,21-/m1/s1

>  <rotatable bonds>  (416) 
2

>  <HBD>  (416) 
1

>  <HBA>  (416) 
5

>  <molwt>  (416) 
352.178692628

>  <pubchem cid>  (416) 
None

>  <species>  (416) 
T. bovina

>  <references>  (416) 
34218044

>  <activities>  (416) 
Hypoglycemic

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.7220   -0.7928    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.1391    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.5821    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.9285    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5535    0.0945   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9138    2.0415    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    1.1625    2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.0758    1.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2489   -0.8767    0.7736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2995   -2.1166    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.3677    2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.0208    2.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    1.1298    3.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.0850    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    2.1552    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -2.4656   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -2.0998   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -2.6274   -1.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -3.6205   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30  2  1  0
 22  7  1  0
 22  4  1  0
 21 25  1  1
 28 18  1  0
M  END
>  <canonical_smiles>  (417) 
OC1=CC3=C(NC2=C(C(OC)=O)[C@H](NC(C)=O)[C@@]5(CC)[C@H]4[C@@]23CCN4CC=C5)C=C1OC

>  <name>  (417) 
17R-Acetyljerantinine A

>  <InChI>  (417) 
InChI=1S/C24H29N3O5/c1-5-23-7-6-9-27-10-8-24(22(23)27)14-11-16(29)17(31-3)12-15(14)26-20(24)18(21(30)32-4)19(23)25-13(2)28/h6-7,11-12,19,22,26,29H,5,8-10H2,1-4H3,(H,25,28)/t19-,22-,23-,24+/m0/s1

>  <rotatable bonds>  (417) 
4

>  <HBD>  (417) 
3

>  <HBA>  (417) 
7

>  <molwt>  (417) 
439.210721028

>  <pubchem cid>  (417) 
None

>  <species>  (417) 
T.  bovina

>  <references>  (417) 
37336417

>  <activities>  (417) 
Antihepatoma;Cytotoxicity

$$$$

     RDKit          3D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.1976    0.4094   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    0.4292    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -1.0390    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.5679   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -0.8039   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.3778   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.1111   -0.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -0.1207    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -1.1739    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    1.2543   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    1.1235    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
  2 11  1  0
  7  2  1  0
  9  3  1  0
M  END
>  <canonical_smiles>  (418) 
CC1(C2CCC(O1)(CC2)C)C

>  <name>  (418) 
1,8-Cineol

>  <InChI>  (418) 
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

>  <rotatable bonds>  (418) 
0

>  <HBD>  (418) 
0

>  <HBA>  (418) 
1

>  <molwt>  (418) 
154.135765196

>  <pubchem cid>  (418) 
2758

>  <species>  (418) 
T. catharinensis

>  <references>  (418) 
22273350

>  <activities>  (418) 
Antioxidant

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.4357    2.4265   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    1.4631   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.2276   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.8608   -2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    1.6771   -2.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.2154   -0.2222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8354    0.9578    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -0.0104    2.2352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3189   -0.2852    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -1.1513    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -1.0095   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -1.6378   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -1.2720   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -0.2569   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929    0.1749   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    1.2094    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.3762    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.0033    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.4784    1.5832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    1.5338    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -2.0276    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.0898    0.7707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7895   -1.2793    2.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -2.0345    3.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.9573   -0.2220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8042   -0.4239    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    0.8311    0.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  1
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  1
 26 27  1  0
 27  2  1  0
 25  6  1  0
 23  8  1  0
 19  9  1  0
 18 11  1  0
M  END
>  <canonical_smiles>  (419) 
CC1=C(C=O)[C@@]2([H])C[C@]3([H])C4=C(C5=CC=C(OC)C=C5N4C)C[C@](N3C)([H])[C@@]2([H])CO1

>  <name>  (419) 
19,20-Dehydro-10-methoxytalcarpine

>  <InChI>  (419) 
InChI=1S/C22H26N2O3/c1-12-17(10-25)15-8-21-22-16(9-20(23(21)2)18(15)11-27-12)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21-/m1/s1

>  <rotatable bonds>  (419) 
2

>  <HBD>  (419) 
0

>  <HBA>  (419) 
5

>  <molwt>  (419) 
366.194342692

>  <pubchem cid>  (419) 
102598789

>  <species>  (419) 
T. dichotoma

>  <references>  (419) 
22350216

>  <activities>  (419) 
Vasorelaxant

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.9970    3.3245   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    2.4820   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749    1.4833   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    0.6498   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.7311   -1.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -0.9763   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.2017   -0.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8835    1.0291    0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8381    2.2283    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    1.8873    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    2.4124    2.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.9095    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    0.0411   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.0356   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.7085   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -1.6824   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -2.2746   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -1.8754    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -0.8759    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.2960    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.6667    1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -1.0763    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -1.5694    1.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.3314    1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -2.1261    2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -1.4242   -2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  7 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
  8  3  1  0
 14  7  1  0
 21 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (420) 
C/C=C\1/CN(C[C@@]2([C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C

>  <name>  (420) 
19,20-Didehydroervatamine

>  <InChI>  (420) 
InChI=1S/C21H24N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h4-8,16,22H,9-12H2,1-3H3/b13-4-/t16-,21-/m0/s1

>  <rotatable bonds>  (420) 
1

>  <HBD>  (420) 
1

>  <HBA>  (420) 
4

>  <molwt>  (420) 
352.17869262799996

>  <pubchem cid>  (420) 
14707491

>  <species>  (420) 
T. corymbosa;T. divaricata

>  <references>  (420) 
29758521;17191876;37764440

>  <activities>  (420) 
Cytotoxicity

$$$$

     RDKit          3D

 50 58  0  0  0  0  0  0  0  0999 V2000
    9.0233   -1.9332    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5317   -2.0200    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -0.5348    1.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7972    0.2076    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618   -0.0061   -0.4021 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6850    1.3159   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.7048    0.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4091   -0.8482    0.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7017   -1.4914   -0.6709 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -0.9021   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -2.1034   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -1.1439   -1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -0.2578   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.5507    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.1607    0.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    0.7457    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -0.1497   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.7539   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4480   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    0.4005   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.0276    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    0.8533   -0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0022    0.5647   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.1034   -1.1789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2990    0.3294   -2.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7055    0.3897   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655   -0.3737   -0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087    0.0696    0.6407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8876    0.9432   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736    2.2536   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030    2.8094   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    3.2339   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    4.6262   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -1.3310    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345   -1.1131    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.3101    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -0.6511    1.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.6634    2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -2.4075    3.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -3.4202    4.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -3.7200    3.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -2.9825    2.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -1.9765    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7386   -1.3080   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695    1.9234   -2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    2.2779   -3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    1.4769    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.9146    2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    1.7138    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    2.4597    3.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 20  1  6
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 28 34  1  6
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 27 44  1  0
 25 45  1  1
 45 46  1  0
  7 47  1  1
 47 48  2  0
 47 49  1  0
 49 50  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
 36 22  1  0
 29 24  1  0
 43 35  1  0
 43 38  1  0
M  END
>  <canonical_smiles>  (421) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@@H]7[C@@H](CN([C@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC

>  <name>  (421) 
19,20-Dihydroervahanine A

>  <InChI>  (421) 
InChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24-,25+,30+,31+,35-,36?,39-,42+/m0/s1

>  <rotatable bonds>  (421) 
5

>  <HBD>  (421) 
2

>  <HBA>  (421) 
6

>  <molwt>  (421) 
676.398856144

>  <pubchem cid>  (421) 
70687579

>  <species>  (421) 
T. divaricata;T. officinalis

>  <references>  (421) 
25687604;16734986

>  <activities>  (421) 
Cholinesterase;Cytotoxicity

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
    7.5830    0.9015    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    0.1910    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620   -0.0845    1.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3550    1.4574    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    1.5563    1.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4001    0.0232    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.7486    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4217   -2.1901    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -2.8131    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -4.2173    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   -2.9824    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.5285    0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1770    0.8321   -0.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977    0.5341   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.1995   -2.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.0169   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -0.2085   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.1577   -0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.5964   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.5160   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.9174   -3.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    1.4040   -3.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.4523   -2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    1.8964   -2.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    2.3263   -4.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    1.0699   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.0808   -0.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7360    1.7415   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    2.1900    0.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5775    0.5919    0.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9972    0.4380    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806    0.9658   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731    0.8898   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -0.1138    1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.6889    2.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9342    0.9330    2.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    0.8918    4.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875    2.2380    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    2.7439    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    3.5442    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771    4.0275   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -0.8913    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -1.1377    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.4569    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -1.3273   -0.6344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -2.5737   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -3.7436   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -4.9098   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -4.8967    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -3.6738    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -2.4648    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    1.6410   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0174   -0.2931    2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 27 26  1  6
 27 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 31 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 35 42  1  1
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 13 52  1  0
  2 53  2  0
 12  3  1  0
 52  5  1  0
 17  7  1  0
 20 16  1  0
 26 19  1  0
 44 27  1  0
 39 29  1  0
 51 43  1  0
 51 46  1  0
M  END
>  <canonical_smiles>  (422) 
CC([C@H]1C[C@@H]2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=C4C=CC(OC)=C5[C@H]6C[C@@H]7[C@H](C(OC)=O)[C@@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)C2)=O

>  <name>  (422) 
19-(2-Oxopropyl)conodurine

>  <InChI>  (422) 
InChI=1S/C43H50N4O6/c1-7-24-21-46(3)33-18-30-25-10-8-9-11-32(25)44-37(30)31(17-29(24)35(33)41(49)52-5)36-34(51-4)13-12-26-27-14-15-47-20-23-16-28(22(2)48)40(47)43(19-23,42(50)53-6)39(27)45-38(26)36/h7-13,23,28-29,31,33,35,40,44-45H,14-21H2,1-6H3/b24-7-/t23-,28-,29+,31-,33+,35+,40+,43-/m1/s1

>  <rotatable bonds>  (422) 
5

>  <HBD>  (422) 
2

>  <HBA>  (422) 
8

>  <molwt>  (422) 
718.37303532

>  <pubchem cid>  (422) 
5477059

>  <species>  (422) 
T. bufalina;T. holstii

>  <references>  (422) 
29689587;561182

>  <activities>  (422) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity;Inhibitory;Reproducible

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0041    2.5482   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    3.5525   -1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    4.8216   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    2.7732   -1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    1.1509   -0.6811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1177    1.5216    0.7447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8032    0.2198    1.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.8006    0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1770   -1.5422    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -2.6172   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -2.8492   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -3.3084   -0.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.0417   -1.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3838    0.8330   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259    1.1145   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.3309    0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0887    2.7266    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    3.4932    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.3272    2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -1.2016    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -0.6021    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.3678   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    0.4676   -1.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -0.3795   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -1.0574    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -2.0118    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -2.2850    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -3.2516    1.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -3.5347    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -1.5754   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.6193   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  5  1  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 14  5  1  0
 22  5  1  0
 16  6  1  0
 25 21  1  0
 24 31  1  0
M  END
>  <canonical_smiles>  (423) 
C(OC)(=O)[C@]12[C@]3([N@]([C@H](CC(C)=O)[C@@](C1)(C[C@@H]3CC)[H])CCC4=C2NC=5C4=CC(OC)=CC5)[H]

>  <name>  (423) 
19-Acetonylvoacangine

>  <InChI>  (423) 
InChI=1S/C25H32N2O4/c1-5-15-11-16-13-25(24(29)31-4)22-18(19-12-17(30-3)6-7-20(19)26-22)8-9-27(23(15)25)21(16)10-14(2)28/h6-7,12,15-16,21,23,26H,5,8-11,13H2,1-4H3/t15-,16+,21+,23-,25+/m0/s1

>  <rotatable bonds>  (423) 
5

>  <HBD>  (423) 
1

>  <HBA>  (423) 
5

>  <molwt>  (423) 
424.236207504

>  <pubchem cid>  (423) 
None

>  <species>  (423) 
T. corymbosa;T. officinalis

>  <references>  (423) 
32356659;25687604

>  <activities>  (423) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8281   -1.6164    0.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -1.2244    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.1334    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.0248    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.5233    0.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6915    1.3365   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    2.6950   -0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    3.5406   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.8498   -1.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -0.9039   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -1.1018   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -0.1080    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.6524    1.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687    1.9861    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    0.7709    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -2.2155   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -3.1891   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -1.8604    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -2.1949    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -3.3727    1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -0.5294    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.5853    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.7961   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.9507   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    0.8494   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.3779   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 22  3  1  0
 19  2  1  0
 15  5  1  0
M  END
>  <canonical_smiles>  (424) 
[H]N(C3=C2C[C@@]4(C(OC)=O)C(/C(CN(C)C4)=C\C)CC3=O)C1=C2C=CC=C1

>  <name>  (424) 
19-Dehydroervatamine

>  <InChI>  (424) 
InChI=1S/C21H24N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h4-8,16,22H,9-12H2,1-3H3/b13-4-/t16?,21-/m0/s1

>  <rotatable bonds>  (424) 
1

>  <HBD>  (424) 
1

>  <HBA>  (424) 
4

>  <molwt>  (424) 
352.178692628

>  <pubchem cid>  (424) 
None

>  <species>  (424) 
T. officinalis

>  <references>  (424) 
25687604

>  <activities>  (424) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.5593   -4.1101    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -2.8644    1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -2.3249    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -1.0339    0.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7007    0.1221    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    1.2461   -0.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.2064   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    1.9472   -2.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    2.2725    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    1.5703    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -1.1791   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.0147   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    0.2269   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    0.2543    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    1.8222    1.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2993    1.5571    2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    1.6657    2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.7360   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.3407    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    0.1590   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    0.9190   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    0.5509   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    1.3626   -0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    2.5688    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.6411   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.4151   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -1.0250   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -1.5349   -0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.9421    1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  3 29  2  0
 27 20  1  0
 28 18  1  0
 19 10  1  0
 14  5  1  0
 12  7  1  0
M  END
>  <canonical_smiles>  (425) 
CO[C@@]([C@](C4N(C5=O)CC3)(CC5CC4[C@H](O)C)C2=C3C1=CC(OC)=CC=C1N2)=O

>  <name>  (425) 
19-Epi-3-oxovoacristine

>  <InChI>  (425) 
InChI=1S/C22H26N2O5/c1-11(25)15-8-12-10-22(21(27)29-3)18-14(6-7-24(19(15)22)20(12)26)16-9-13(28-2)4-5-17(16)23-18/h4-5,9,11-12,15,19,23,25H,6-8,10H2,1-3H3/t11-,12?,15?,19?,22-/m1/s1

>  <rotatable bonds>  (425) 
3

>  <HBD>  (425) 
2

>  <HBA>  (425) 
5

>  <molwt>  (425) 
398.18417193199997

>  <pubchem cid>  (425) 
21629605

>  <species>  (425) 
T. calcarea

>  <references>  (425) 
12713407

>  <activities>  (425) 
Cytotoxicity

$$$$

     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (426) 
C[C@H]([C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O

>  <name>  (426) 
19-Epi-heyneanine

>  <InChI>  (426) 
InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12+,15+,16+,19+/m1/s1

>  <rotatable bonds>  (426) 
1

>  <HBD>  (426) 
2

>  <HBA>  (426) 
2

>  <molwt>  (426) 
296.18886338799996

>  <pubchem cid>  (426) 
44566759

>  <species>  (426) 
T. calcarea;T. dichotoma

>  <references>  (426) 
12713407;6484030

>  <activities>  (426) 
Convulsive;Cytotoxicity;Spasmolytic

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.6640    3.1324    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.7119    0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6491    0.8007   -0.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0626    1.0305    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9654   -0.0557    1.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    0.3472    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.0843    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.3353    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.0476   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -0.6767   -1.6912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -0.7303   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -0.0894    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    0.0590    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.4601    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -0.3261    1.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -0.8161    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -1.1064   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.2525   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.3211    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    0.1677   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -0.8848   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -1.6819   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0411   -0.5864    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    1.3660    1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
  5 19  1  0
  4 20  1  6
 20 21  1  0
 22 21  1  6
 22 23  1  0
  2 24  1  0
  3 23  1  1
 12  8  1  0
 20  9  1  0
 18 11  1  0
 22 19  1  0
M  END
>  <canonical_smiles>  (427) 
C[C@@H]([C@@]1([H])[C@](N(CCC2=C3NC4=C2C=C(OC)C=C4)C5)([H])C3C[C@@H]5C1)O

>  <name>  (427) 
19-Epi-iboxygaine

>  <InChI>  (427) 
InChI=1S/C20H26N2O2/c1-11(23)15-7-12-8-17-19-14(5-6-22(10-12)20(15)17)16-9-13(24-2)3-4-18(16)21-19/h3-4,9,11-12,15,17,20-21,23H,5-8,10H2,1-2H3/t11-,12-,15-,17?,20+/m0/s1

>  <rotatable bonds>  (427) 
2

>  <HBD>  (427) 
2

>  <HBA>  (427) 
3

>  <molwt>  (427) 
326.19942807199993

>  <pubchem cid>  (427) 
None

>  <species>  (427) 
T. corymbosa;T. dichotoma

>  <references>  (427) 
26918761;17405059;17404903

>  <activities>  (427) 
Growth inhibitory

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
    7.7602   -2.2212   -2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -2.2662   -2.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2610   -3.3982   -1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -1.1205   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -1.3674   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -1.1786    1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5336    0.2443    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    0.4397   -0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3919    1.5329   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    2.7896   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    3.9154   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    1.2904   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732   -0.7927   -1.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2961   -1.9199   -0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -2.2077   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -1.3107    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    0.0847    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    0.8848   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    2.1083   -0.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.1692   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    3.1619   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    2.8270    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    3.7421    0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    5.0413   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.5907    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    1.3612    1.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3882    0.0154    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.0610    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.5166    1.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2276   -0.2252    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    0.7998    1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    1.9209    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373   -0.1176    3.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -1.7407    0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7833   -3.2894    0.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -3.7258    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388   -3.4571    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -2.3769    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -2.5435    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -3.8092    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -1.5340   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -0.1724   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.8793   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    1.9183   -1.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.5481   -2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    2.1620   -3.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    1.5001   -4.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    0.1638   -4.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.4784   -3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    0.2038   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.6313    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    0.9156    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -2.0110    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 30 33  2  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 34 41  1  6
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 25 51  1  0
 51 52  2  0
 14 53  1  0
 13  4  1  1
 53  6  1  0
 18  8  1  0
 52 17  1  0
 52 20  1  0
 43 26  1  0
 38 28  1  0
 50 42  1  0
 50 45  1  0
M  END
>  <canonical_smiles>  (428) 
C[C@](O)([H])C1C[C@@]2([H])C[C@@]3(C(OC)=O)[C@]1([H])N(CCC4=C3NC5=CC(OC)=C([C@]6([H])CC7[C@@H](C(OC)=O)[C@H](N(C)C/C7=C\C)CC8=C6NC9=CC=CC=C89)C=C45)C2

>  <name>  (428) 
19'(S)-Hydroxyconoduramine

>  <InChI>  (428) 
InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-29-26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,42(50)53-6)39(26)45-34(29)18-36(30)51-4/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7+/t22-,23+,27?,28?,31+,35-,37-,40-,43+/m1/s1

>  <rotatable bonds>  (428) 
5

>  <HBD>  (428) 
3

>  <HBA>  (428) 
8

>  <molwt>  (428) 
720.3886853839999

>  <pubchem cid>  (428) 
101254411

>  <species>  (428) 
T. corymbosa

>  <references>  (428) 
12809725

>  <activities>  (428) 


$$$$

     RDKit          3D

 50 58  0  0  0  0  0  0  0  0999 V2000
    4.4407   -0.4909    1.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8690    1.0412    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.3401    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    0.6212    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -0.7062    1.7730 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9438   -1.6839    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -3.0716    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -1.2633    0.8762 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6435   -0.4548   -0.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.0952   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -0.3189   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -0.6329   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -0.6835    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.0070    1.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -1.1568    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.9287   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -1.0175   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -1.3392   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.5659    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -1.4804    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -1.9459    0.6571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5570   -2.3343   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -1.3134   -1.8247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3329   -1.2589   -2.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5647   -2.0414   -4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835   -2.0405   -5.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    0.2222   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    1.3003   -2.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    2.4679   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    1.1299   -1.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7072    1.7160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    0.6792    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.6316    1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -0.9349    2.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.1606    3.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    0.3841    4.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    1.6100    4.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    2.6157    4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    2.3837    2.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    1.1644    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -0.2847   -0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2458   -0.2040   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -1.0673   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    0.8590   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317    0.9919   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    1.0321   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5463    1.4499   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    2.8011   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    3.4391   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686    3.5438   -0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21 19  1  6
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 30 41  1  0
 41 42  1  6
 42 43  2  0
 42 44  1  0
 44 45  1  0
  9 46  1  0
 46 47  1  6
 47 48  1  0
 48 49  1  0
 48 50  2  0
  8  1  1  0
 16 12  1  0
 33 21  1  0
 40 35  1  0
  1 13  1  6
 20 15  1  0
 41 23  1  0
 46  3  1  0
 40 32  1  0
M  END
>  <canonical_smiles>  (429) 
[H][C@@]12CC3C[C@H](CC)[C@@H]1N(CCC1=C2NC2=C1C=CC(=C2)[C@@H]1C[C@H]2[C@H](CC)CN(C)[C@@H](CC4=C1NC1=CC=CC=C41)[C@H]2C(=O)OC)[C@@H]3CC(C)=O

>  <name>  (429) 
3′-(2-Oxopropyl)-19,20-dihydrotabernamine

>  <InChI>  (429) 
InChI=1S/C43H54N4O3/c1-6-24-17-27-18-34-40-30(14-15-47(42(24)34)37(27)16-23(3)48)29-13-12-26(19-36(29)45-40)32-20-31-25(7-2)22-46(4)38(39(31)43(49)50-5)21-33-28-10-8-9-11-35(28)44-41(32)33/h8-13,19,24-25,27,31-32,34,37-39,42,44-45H,6-7,14-18,20-22H2,1-5H3/t24-,25+,27?,31-,32-,34-,37+,38-,39-,42-/m0/s1

>  <rotatable bonds>  (429) 
6

>  <HBD>  (429) 
2

>  <HBA>  (429) 
5

>  <molwt>  (429) 
674.4195915880002

>  <pubchem cid>  (429) 
None

>  <species>  (429) 
T. bufalina

>  <references>  (429) 
29689587

>  <activities>  (429) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.7074    3.0003   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    2.3585   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    2.8493    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    4.0574    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    1.0694   -0.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1169   -0.0110   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.6076    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -0.2866    2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -0.3553    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.1823    1.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.7757    0.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0099   -0.9106    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -1.8068   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -3.0248    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -1.4366   -1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.4057    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    2.3072    0.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7111    2.2158    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    3.0327    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    1.2410   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.7132   -0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6485    0.6076   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.6283    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -2.5231    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -3.4417    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -3.4309   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -2.5285   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -1.6207   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.6521   -1.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 21 20  1  6
 21 22  1  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 16  5  1  0
 22  5  1  0
 29  6  1  0
 21 11  1  0
 28 23  1  0
M  END
>  <canonical_smiles>  (430) 
O=C(OC)[C@]12C3=C(CC[N@@]([C@@H]4CC(C)=O)C1[C@@H](CC)C[C@H]4C2)C5=CC=CC=C5N3

>  <name>  (430) 
3-(2-Oxopropyl)coronaridine

>  <InChI>  (430) 
InChI=1S/C24H30N2O3/c1-4-15-12-16-13-24(23(28)29-3)21-18(17-7-5-6-8-19(17)25-21)9-10-26(22(15)24)20(16)11-14(2)27/h5-8,15-16,20,22,25H,4,9-13H2,1-3H3/t15-,16-,20+,22?,24+/m0/s1

>  <rotatable bonds>  (430) 
4

>  <HBD>  (430) 
1

>  <HBA>  (430) 
4

>  <molwt>  (430) 
394.22564282

>  <pubchem cid>  (430) 
154814119

>  <species>  (430) 
T. bufalina;T. corymbosa;T. officinalis;T. pauciflora

>  <references>  (430) 
31302343;29689587;32356659;25687604;29758521;1423760

>  <activities>  (430) 
Acetylcholinesterase inhibitory;Analgesic;Antiinflammatory;Cytotoxicity;Inhibitory;Lysosomal acidification

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -8.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 10  5  1  0
 15  7  1  0
 22 14  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (431) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=CC=CC=C45)C(=O)OC

>  <name>  (431) 
3-Oxocoronaridine

>  <InChI>  (431) 
InChI=1S/C21H24N2O3/c1-3-12-10-13-11-21(20(25)26-2)17-15(8-9-23(18(12)21)19(13)24)14-6-4-5-7-16(14)22-17/h4-7,12-13,18,22H,3,8-11H2,1-2H3/t12-,13-,18-,21+/m0/s1

>  <rotatable bonds>  (431) 
2

>  <HBD>  (431) 
1

>  <HBA>  (431) 
3

>  <molwt>  (431) 
352.1786926279999

>  <pubchem cid>  (431) 
102121234

>  <species>  (431) 
T. bufalina;T. corymbosa;T. cymosa;T. divaricata;T. officinalis;T. peduncularis;T. penduliflora

>  <references>  (431) 
34205626;31302343;34029654;25687604;29758521;35074605;17191876;37764440

>  <activities>  (431) 
Anticancer;Antiinflammatory;Antimicrobial;Antioxidant;Antiproliferative;Butyrylcholinesterase;Cytotoxicity;Inhibitory;α-glucosidase inhibitory

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -5.2492    0.5012    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    0.0986   -0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7068   -1.1869   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    1.0945   -0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9172    0.4489    1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    1.2928    2.2539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8443    0.0437    2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -0.9637    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.5888    0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4661    0.4299   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.9579   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -2.9976   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -4.2733   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -2.1566   -1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.3243    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.5642   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    1.6315   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    2.5359   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.6386   -0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    2.0288    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    3.0084    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.4168   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    1.0784   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475    0.6974   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -0.3586    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.0117    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.6375    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -1.0528    0.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
 11 12  1  0
 12 13  1  0
 11 14  2  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 22  1  0
 28 15  1  0
 20  6  1  0
 10  4  1  0
 19 10  1  0
M  END
>  <canonical_smiles>  (432) 
C[C@H](O)[C@H]4C[C@H]3CC[C@](C45)(C(OC)=O)C2=C(CCN5[C@]3=O)C1=CC=CC=C1N2

>  <name>  (432) 
3-Oxoheyneanine

>  <InChI>  (432) 
InChI=1S/C22H26N2O4/c1-12(25)16-11-13-7-9-22(21(27)28-2)18-15(8-10-24(19(16)22)20(13)26)14-5-3-4-6-17(14)23-18/h3-6,12-13,16,19,23,25H,7-11H2,1-2H3/t12-,13+,16+,19?,22-/m0/s1

>  <rotatable bonds>  (432) 
2

>  <HBD>  (432) 
2

>  <HBA>  (432) 
4

>  <molwt>  (432) 
382.189257312

>  <pubchem cid>  (432) 
None

>  <species>  (432) 
T. penduliflora

>  <references>  (432) 
34029654

>  <activities>  (432) 
Inhibitory

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.8588   -2.6641    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -1.4256    1.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8619   -2.3026    2.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.8982    0.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8222   -0.7086    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.5195    0.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    1.0352   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.9613   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    1.4954   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    2.6767   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    1.4523    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    2.2127    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.9260   -0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7842   -0.8213   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.2170   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -1.0875   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -2.3260   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -2.7382   -1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -4.0422   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -3.1400    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.0134   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    1.3065   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    1.7875   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    3.0467    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    3.2443   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    2.1961   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.9646   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    0.7325   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.3202   -0.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  1
 17 18  1  0
 18 19  1  0
 17 20  2  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 28  2  0
 28 29  1  0
  4 16  1  6
 15  7  1  0
 22 12  1  0
 29 21  1  0
 28 27  1  0
M  END
>  <canonical_smiles>  (433) 
C[C@@]([H])(O)[C@]1([H])C(N(C2OCC)CC3)[C@](CC2([H])C1)(C(OC)=O)C4=C3C(C=CC=C5)=C5N4

>  <name>  (433) 
3R/S-Ethoxy-19-epi-heyneanine

>  <InChI>  (433) 
InChI=1S/C23H30N2O4/c1-4-29-21-14-11-17(13(2)26)20-23(12-14,22(27)28-3)19-16(9-10-25(20)21)15-7-5-6-8-18(15)24-19/h5-8,13-14,17,20-21,24,26H,4,9-12H2,1-3H3/t13-,14?,17-,20?,21?,23-/m1/s1

>  <rotatable bonds>  (433) 
4

>  <HBD>  (433) 
2

>  <HBA>  (433) 
5

>  <molwt>  (433) 
398.22055744

>  <pubchem cid>  (433) 
None

>  <species>  (433) 
T. corymbosa

>  <references>  (433) 
12027738

>  <activities>  (433) 


$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.7814    3.0019   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    1.7887   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    1.3427    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    0.9873    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -0.0173   -0.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.1280   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -0.8691   -0.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.0084   -1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.6461   -1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.5755    1.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6553   -0.9767    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.0518    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    0.1350    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    0.2201    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.2609   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -0.3780   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.8099   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596   -0.8208   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.3865   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388   -0.4010   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -0.8414   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963    0.0531    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0602    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    0.4146    1.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  6
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 23 16  1  0
 24 14  1  0
 15  9  1  0
 13  3  1  0
 12  6  1  0
M  END
>  <canonical_smiles>  (434) 
CCC4C(N(C5O)CC3)[C@](CC5C4)([H])C2=C3C1=CC=C(OC)C=C1N2

>  <name>  (434) 
3R/S-Hydroxytabernanthine

>  <InChI>  (434) 
InChI=1S/C20H26N2O2/c1-3-11-8-12-9-16-18-15(6-7-22(19(11)16)20(12)23)14-5-4-13(24-2)10-17(14)21-18/h4-5,10-12,16,19-21,23H,3,6-9H2,1-2H3/t11?,12?,16-,19?,20?/m0/s1

>  <rotatable bonds>  (434) 
2

>  <HBD>  (434) 
2

>  <HBA>  (434) 
3

>  <molwt>  (434) 
326.19942807200005

>  <pubchem cid>  (434) 
44566749

>  <species>  (434) 
T. calcarea

>  <references>  (434) 
12713407

>  <activities>  (434) 
Cytotoxicity

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.9551    2.1684   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    1.3271    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    2.0732    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    0.2618   -0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5731   -0.5014    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -1.2793    1.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -2.4752    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -1.5560    2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -0.4734    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -1.6668   -0.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7033   -1.7684   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -2.2245   -0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7065   -0.7744   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.8241   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.3059    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.4121    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    1.1099    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    1.7268    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    2.4408    1.1910 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    1.6103   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.9053   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.2872   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -0.4735   -1.4048 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 10 14  1  6
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 16 22  2  0
 22 23  1  0
 23 14  1  0
 22 21  1  0
 15  9  1  0
 13  4  1  0
 12  7  1  0
M  END
>  <canonical_smiles>  (435) 
CC(O)[C@H]4C(N(C5)CC3)[C@@H](C[C@@H]5C4)C1=C3C(C=C(F)C=C2)=C2N1

>  <name>  (435) 
5-Fluoro-19-(S)-hydroxy-ibogamine

>  <InChI>  (435) 
InChI=1S/C19H23FN2O/c1-10(23)14-6-11-7-16-18-13(4-5-22(9-11)19(14)16)15-8-12(20)2-3-17(15)21-18/h2-3,8,10-11,14,16,19,21,23H,4-7,9H2,1H3/t10?,11-,14-,16-,19?/m0/s1

>  <rotatable bonds>  (435) 
1

>  <HBD>  (435) 
2

>  <HBA>  (435) 
2

>  <molwt>  (435) 
314.17944157600004

>  <pubchem cid>  (435) 
None

>  <species>  (435) 
T. catharinensis

>  <references>  (435) 
33321518

>  <activities>  (435) 
Inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -2.1747    3.7386   -2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    2.9961   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.5251   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    0.8995   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    1.1357    0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    0.4725    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.6679    1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.9263    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.6410   -0.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2237   -0.8929   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -0.1446   -0.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3463    1.2382   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.4565    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -1.8586    1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -2.6388    2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -1.9006    1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -0.6516   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    0.0658    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -0.1179    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    0.3868    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    0.0112    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    0.5113    0.5876 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -0.8160   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -1.2854   -1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.9417   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -1.2293   -1.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
  9 13  1  1
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 19 25  2  0
 25 26  1  0
 26 17  1  0
 25 24  1  0
 18  8  1  0
 12  3  1  0
 11  6  1  0
M  END
>  <canonical_smiles>  (436) 
CCC4C(N(C5)CC3)[C@](C[C@@H]5C4)([C@](OC)=O)C1=C3C(C=C(F)C=C2)=C2N1

>  <name>  (436) 
5-Fluoro-catharanthine

>  <InChI>  (436) 
InChI=1S/C21H25FN2O2/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-24(11-12)19(13)21)16-9-14(22)4-5-17(16)23-18/h4-5,9,12-13,19,23H,3,6-8,10-11H2,1-2H3/t12-,13?,19?,21+/m0/s1

>  <rotatable bonds>  (436) 
2

>  <HBD>  (436) 
1

>  <HBA>  (436) 
3

>  <molwt>  (436) 
356.1900062600001

>  <pubchem cid>  (436) 
None

>  <species>  (436) 
T. catharinensis

>  <references>  (436) 
33321518

>  <activities>  (436) 
Inhibitory

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.8516   -0.6767    2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -1.0689    1.0168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4257    0.3350    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7331   -0.1250   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -0.7142   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -0.0044   -0.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5100    1.4308   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -0.1711    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6970   -1.2846    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.9583    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    0.8564    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.3651    0.1621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8492   -0.7713   -1.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4655    0.3342   -2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.6311   -1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0552   -0.7185    0.0893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1939   -0.7902    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    0.2771    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618    1.0318   -0.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3014    1.3824   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -0.3094   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    0.2701   -2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188   -1.3152   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.6720    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -0.4927    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    0.9536    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    1.4828    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    0.7343    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.7048    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137    1.3423    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 17 25  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
  8  3  1  0
 13  6  1  0
 17 12  1  0
 25 12  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (437) 
C[C@@H]([C@H]1CC[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@H]5[C@@]3(CC[C@H](O)C5(C)C)C4)CC/C=C(C)\C

>  <name>  (437) 
9-19-Cyclolanost-24-en-3-ol

>  <InChI>  (437) 
InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23-,24+,25+,27-,28+,29-,30+/m1/s1

>  <rotatable bonds>  (437) 
4

>  <HBD>  (437) 
1

>  <HBA>  (437) 
1

>  <molwt>  (437) 
426.38616622

>  <pubchem cid>  (437) 
5282164

>  <species>  (437) 
T. catharinensis

>  <references>  (437) 
24660464

>  <activities>  (437) 
Antioxidant

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.2718   -1.3063   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -0.2629    1.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9683    0.1482    1.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7071   -1.4328    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.9802    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.7417    0.3589 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3383   -0.2474    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    0.2089    0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9565    0.4158   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    1.5708    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    1.3915    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.5118   -0.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9770   -1.0124   -0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1014   -1.3323    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -0.4367    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    0.7477    0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8997    0.2550   -1.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4234   -1.0542   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -0.8101   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    0.4893   -1.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7852   -0.1656   -1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    0.0443   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -1.3443    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    0.8095    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    0.9682   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    1.0360    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    0.5084   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    0.1371    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454    0.7232    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4802    0.3929    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5546    1.7683   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 22 24  1  0
 17 25  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
  8  3  1  0
 13  6  1  0
 17 12  1  0
 25 12  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (438) 
C[C@@H]([C@H]1CC[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@]3(CC[C@H](O)C5(C)C)C4)CC/C=C(C)\C

>  <name>  (438) 
9,19-Cyclolanost-24-en-3-ol, (3β)

>  <InChI>  (438) 
InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29+,30+/m1/s1

>  <rotatable bonds>  (438) 
4

>  <HBD>  (438) 
1

>  <HBA>  (438) 
1

>  <molwt>  (438) 
426.38616622

>  <pubchem cid>  (438) 
5282164

>  <species>  (438) 
T. coronaria

>  <references>  (438) 
29310671

>  <activities>  (438) 
Antituberculosis;Cidal

$$$$

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.5116    2.9817   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    2.7206    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    1.6248    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    0.3916   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.6993   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -0.9985    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    0.2203    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -0.1028    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.1857    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.7472   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -2.8042   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -3.2699    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -2.2362    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -1.7240   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.0386   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    0.2225   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    1.3685   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    1.4548   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    2.5450   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    0.5306    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732    0.7513    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    0.9948    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
M  END
>  <canonical_smiles>  (439) 
CCCCCCCC/C=C/CCCCCCCC(=O)OCC

>  <name>  (439) 
9-octadecanoic acid ethyl ester

>  <InChI>  (439) 
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+

>  <rotatable bonds>  (439) 
16

>  <HBD>  (439) 
0

>  <HBA>  (439) 
2

>  <molwt>  (439) 
310.287180456

>  <pubchem cid>  (439) 
None

>  <species>  (439) 
T. catharinensis

>  <references>  (439) 
24660464

>  <activities>  (439) 
Antioxidant

$$$$

     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.3445    0.9703   -1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.4322   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.3913    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.1373    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.5218    2.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    0.2661    1.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4329   -0.7499    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -0.1737    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    0.2305   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    0.3220   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    0.4199   -3.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    0.3277   -1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    0.9354   -0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1959   -0.4855   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.6047   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -2.8285    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.6341   -1.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    0.4965   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    0.7637   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    0.5212    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    0.0107    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -0.2733    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.0183    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.0713    3.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 13  3  1  0
 14  6  1  0
 23  8  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (440) 
C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@H]1C2CO)NC4=CC=CC=C34)C

>  <name>  (440) 
Affinine

>  <InChI>  (440) 
InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-/m1/s1

>  <rotatable bonds>  (440) 
1

>  <HBD>  (440) 
2

>  <HBA>  (440) 
3

>  <molwt>  (440) 
324.183778008

>  <pubchem cid>  (440) 
5281345

>  <species>  (440) 
T. laeta;T. macrocarpa

>  <references>  (440) 
31140017;18797794

>  <activities>  (440) 
Acetylbutyrylcholinesterase inhibitory;Antimalarial;Cytotoxicity

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -3.4863   -2.6713    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.6528    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -2.2029   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -0.2577    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    0.2289    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475    1.6130    1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    2.2264    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    2.0844   -0.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4848    0.6275   -0.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0765   -0.0553   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -0.5133    0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0672    0.4491    0.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3378    1.5055   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.8641    0.7201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8873    0.4524    1.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.2917   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.8628   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.5403   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -1.6988   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -1.1688   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.4767    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.1272    1.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.7125    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    1.3357    2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    0.1655    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  6
 14 13  1  6
 14 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
  9  4  1  0
 14  8  1  0
 15 11  1  0
 23 12  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (441) 
CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=CC=CC=C5N(C4=O)C

>  <name>  (441) 
Alstonisine

>  <InChI>  (441) 
InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20-/m0/s1

>  <rotatable bonds>  (441) 
1

>  <HBD>  (441) 
1

>  <HBA>  (441) 
4

>  <molwt>  (441) 
338.163042564

>  <pubchem cid>  (441) 
14191522

>  <species>  (441) 
T. dichotoma

>  <references>  (441) 
22350216

>  <activities>  (441) 
Vasorelaxant

$$$$

     RDKit          2D

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 33 28  1  0
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 60 55  1  0
M  END
>  <canonical_smiles>  (442) 
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C(=CN3[C@H]4N2CC[C@]4(C5=CC=CC=C53)O)[C@H]6[C@H]([C@@H](OC=C6C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C)C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

>  <name>  (442) 
Alstrostine A

>  <InChI>  (442) 
InChI=1S/C44H56N2O19/c1-5-19-21(23(37(55)58-3)17-60-39(19)64-41-35(53)33(51)31(49)28(15-47)62-41)13-27-22(14-46-26-10-8-7-9-25(26)44(57)11-12-45(27)43(44)46)30-20(6-2)40(61-18-24(30)38(56)59-4)65-42-36(54)34(52)32(50)29(16-48)63-42/h5-10,14,17-21,27-36,39-43,47-54,57H,1-2,11-13,15-16H2,3-4H3/t19-,20-,21+,27+,28-,29-,30-,31-,32-,33+,34+,35-,36-,39+,40+,41+,42+,43-,44-/m1/s1

>  <rotatable bonds>  (442) 
13

>  <HBD>  (442) 
9

>  <HBA>  (442) 
21

>  <molwt>  (442) 
916.3477275720003

>  <pubchem cid>  (442) 
274598774

>  <species>  (442) 
T. bufalina

>  <references>  (442) 
31302343

>  <activities>  (442) 
Inhibitory

$$$$

     RDKit          3D

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M  END
>  <canonical_smiles>  (443) 
CC[C@]34C[C@](CN8C7=C(C%13)C[C@@]%11(CC)C%10[C@](CCN%10C[C@@H]%12[C@H]%11O%12)7C9=C8C=CC=C9)%13C([C@]62C3N(CC6)C[C@@H]5[C@H]4O5)=NC1=C2C=CC=C1

>  <name>  (443) 
Anhydrohazuntiphyllidine

>  <InChI>  (443) 
InChI=1S/C40H44N4O2/c1-3-37-18-23-17-36(22-44-27-12-8-6-10-25(27)39(30(23)44)13-15-42(34(37)39)19-28-31(37)45-28)21-38(4-2)32-29(46-32)20-43-16-14-40(35(38)43)24-9-5-7-11-26(24)41-33(36)40/h5-12,28-29,31-32,34-35H,3-4,13-22H2,1-2H3/t28-,29-,31-,32-,34?,35?,36+,37-,38-,39+,40+/m1/s1

>  <rotatable bonds>  (443) 
2

>  <HBD>  (443) 
0

>  <HBA>  (443) 
6

>  <molwt>  (443) 
612.3464266479999

>  <pubchem cid>  (443) 
None

>  <species>  (443) 
T. pachysiphon

>  <references>  (443) 
33112136

>  <activities>  (443) 
Cytotoxicity

$$$$

     RDKit          3D

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  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 19  3  1  0
 21  4  1  0
 23  6  1  0
 15  7  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (444) 
C/C=C1[C@]2([H])CC3C4=C(C5=C(C=CC=C5)N4)C[C@@](N(C\1)C)([H])C2CO3

>  <name>  (444) 
Anhydrovobasindiol

>  <InChI>  (444) 
InChI=1S/C20H24N2O/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19-9-14(12)16(18)11-23-19/h3-7,14,16,18-19,21H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19?/m0/s1

>  <rotatable bonds>  (444) 
0

>  <HBD>  (444) 
1

>  <HBA>  (444) 
2

>  <molwt>  (444) 
308.18886338799996

>  <pubchem cid>  (444) 
None

>  <species>  (444) 
T. chippii

>  <references>  (444) 
4031898

>  <activities>  (444) 
Antimicrobial

$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.7682    1.0526   -2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    0.4466   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    1.1913   -0.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5092    0.9610    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    1.5938    2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    0.0157    0.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4303   -1.1579    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -2.4155    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.2010   -0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -3.0051    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -2.3746   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -0.9121   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -0.3769   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -1.4568   -1.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5287   -0.5720   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    0.9175   -0.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    1.2834    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    2.5062    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    2.6427    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    1.4904    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    0.2226    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    0.1485    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  1
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15  6  1  0
 14  9  1  0
 22 12  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (445) 
C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34

>  <name>  (445) 
Antirhine

>  <InChI>  (445) 
InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1

>  <rotatable bonds>  (445) 
3

>  <HBD>  (445) 
2

>  <HBA>  (445) 
2

>  <molwt>  (445) 
296.18886338799996

>  <pubchem cid>  (445) 
5462421

>  <species>  (445) 
T. bufalina

>  <references>  (445) 
31302343

>  <activities>  (445) 
Inhibitory

$$$$

     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.5066    1.4512   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    1.8650   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    1.3882   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    0.4720    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.0651    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    0.5346    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.0716    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.8474    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -1.3237    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -2.1600    2.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -0.8426    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -1.2860    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -0.7998   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.1191   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    0.5434   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    0.0763   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.5023   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    0.5711   -2.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -2.2156    1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    1.8155   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
  3 20  1  0
  6  1  1  0
 17  7  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (446) 
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O

>  <name>  (446) 
Apigenin

>  <InChI>  (446) 
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

>  <rotatable bonds>  (446) 
1

>  <HBD>  (446) 
3

>  <HBA>  (446) 
5

>  <molwt>  (446) 
270.05282342

>  <pubchem cid>  (446) 
5280443

>  <species>  (446) 
T. pandacaqui

>  <references>  (446) 
https://doi.org/10.1177/1934578X20911488

>  <activities>  (446) 
Acetylcholinesterase inhibitory

$$$$

     RDKit          3D

 27 32  0  0  0  0  0  0  0  0999 V2000
   -0.8481    5.0940    2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    3.7280    1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.9507    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    3.5181    1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    1.5632    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    0.9295    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -0.4711    0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1473   -1.3276    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -2.4839    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -2.0101   -0.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.4710   -1.0209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6165   -0.0848   -0.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2817    0.7265    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    0.9180   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    0.6358   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -0.2655    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.0626   -0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8281   -1.7403   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.4265   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -1.9185    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.9385   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -2.1564   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -2.4064   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -1.4078   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -0.1924   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.0648   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    1.2348    0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  1
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 13  5  1  0
 27  6  1  0
 11  7  1  0
 19 10  1  0
 17 12  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (447) 
COC(=O)C1=C2[C@]3(CCN4[C@H]3[C@@]5(C1)CCO[C@]5(CC4)O)C6=CC=CC=C6N2

>  <name>  (447) 
Apocidine A

>  <InChI>  (447) 
InChI=1S/C21H24N2O4/c1-26-17(24)13-12-19-8-11-27-21(19,25)7-10-23-9-6-20(18(19)23)14-4-2-3-5-15(14)22-16(13)20/h2-5,18,22,25H,6-12H2,1H3/t18-,19-,20-,21-/m0/s1

>  <rotatable bonds>  (447) 
1

>  <HBD>  (447) 
2

>  <HBA>  (447) 
6

>  <molwt>  (447) 
368.173607248

>  <pubchem cid>  (447) 
132566484

>  <species>  (447) 
T. corymbosa

>  <references>  (447) 
27077800

>  <activities>  (447) 
Growth inhibitory

$$$$

     RDKit          3D

 27 32  0  0  0  0  0  0  0  0999 V2000
    0.1146    5.3337    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    4.0694    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    3.0895    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    3.4229    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    1.8287    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    0.8199   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.3753   -0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5729   -0.3624   -2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -1.5162   -2.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.8880   -1.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.0045   -0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4009    0.2934    0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0813    1.5205   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.3357    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -0.6016    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.0454    1.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    0.1009    0.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0005   -1.6355    0.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6646   -1.6137   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.6450   -0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.3584   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -2.7103   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -3.3349   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.6040    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -1.2515    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.6596    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    0.7008    0.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 18 20  1  6
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 13  5  1  0
 27  6  1  0
 11  7  1  0
 19 10  1  0
 17 12  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (448) 
COC(=O)C1=C2[C@]3(CCN4[C@H]3[C@@]5(C1)CCO[C@H]5[C@@H](C4)O)C6=CC=CC=C6N2

>  <name>  (448) 
Apocidine B

>  <InChI>  (448) 
InChI=1S/C21H24N2O4/c1-26-18(25)12-10-20-7-9-27-17(20)15(24)11-23-8-6-21(19(20)23)13-4-2-3-5-14(13)22-16(12)21/h2-5,15,17,19,22,24H,6-11H2,1H3/t15-,17+,19+,20-,21+/m1/s1

>  <rotatable bonds>  (448) 
1

>  <HBD>  (448) 
2

>  <HBA>  (448) 
6

>  <molwt>  (448) 
368.173607248

>  <pubchem cid>  (448) 
132566485

>  <species>  (448) 
T. corymbosa

>  <references>  (448) 
27077800

>  <activities>  (448) 
Growth inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -4.7277   -1.8934    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -2.2161    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -1.7536   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -2.2659   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -2.2226   -0.8976 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -1.9683   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.7932   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.7424   -0.3973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6045   -1.3277    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -0.8347    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    0.6067    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    1.2135   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5674   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    3.2081   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    0.5745   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    1.5286    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    1.5756    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.7507    0.7141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.9705    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    1.8846    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    1.8830    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    1.0131    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.0891   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.0831   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.6841   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.2465   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 24  2  0
 24 25  1  0
 25 26  2  0
 10  3  1  0
 25  7  1  0
 26  8  1  0
 26 18  1  0
 24 23  1  0
M  END
>  <canonical_smiles>  (449) 
C/C=C1CN(CC2)[C@@]3([H])CC/1/C(C(OC)=O)=C\CN4C(C=CC=C5)=C5C2=C34

>  <name>  (449) 
Apogeissoschizin

>  <InChI>  (449) 
InChI=1S/C22H24N2O2/c1-3-14-13-23-10-8-16-15-6-4-5-7-19(15)24-11-9-17(22(25)26-2)18(14)12-20(23)21(16)24/h3-7,9,18,20H,8,10-13H2,1-2H3/b14-3-,17-9+/t18?,20-/m0/s1

>  <rotatable bonds>  (449) 
1

>  <HBD>  (449) 
0

>  <HBA>  (449) 
4

>  <molwt>  (449) 
348.183778008

>  <pubchem cid>  (449) 
None

>  <species>  (449) 
T. bufalina

>  <references>  (449) 
31302343

>  <activities>  (449) 
Inhibitory

$$$$

     RDKit          3D

 51 59  0  0  0  0  0  0  0  0999 V2000
   -7.3515    3.8388   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    3.0169   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9536    1.9521   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002    1.1724   -0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4086    2.0841   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    0.9774   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    1.0059    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    1.1830    1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.2122    2.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    1.0604    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.0337    2.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    0.8537    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    0.7797    2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -0.4314    2.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7519    1.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6636   -0.6213   -0.3181 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4040    0.1079   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118    0.2343   -2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -2.0900   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5361   -2.9741   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953   -4.3472   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208   -2.6081   -0.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.7482    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.5254   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.0714    0.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9150    1.3113    0.7492 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1781    2.4234    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    1.6493    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357    0.7088    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    0.9935    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   -0.0391    2.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.8803    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.8590   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -0.4196   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -1.2034   -1.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -2.4469   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -3.5885   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -4.7883   -2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -4.8398   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -3.7083   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -2.4650   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -1.1922   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -1.0757   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -0.3025    1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4686    1.0075    1.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3111    2.1575    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    3.4155    1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    1.9814    2.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8449    0.3253    0.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6890   -0.8098    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900    1.2758   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 12 23  2  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 10 32  1  0
 32 33  2  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  2  0
 42 43  1  0
 44 43  1  6
 44 45  1  0
 45 46  1  1
 46 47  1  0
 46 48  2  0
 44 49  1  0
 49 50  1  0
 49 51  1  0
 51  3  1  0
 42 41  1  0
 41 36  1  0
 45  4  1  0
 33  7  1  0
 32 23  1  0
 26 13  1  0
 29 15  1  0
 25 16  1  0
M  CHG  1  26   1
M  END
>  <canonical_smiles>  (450) 
C/C=C1[C@H]4CC(C5=CC=C(NC(C7C[C@H]8[C@](CO)9C(OC)=O)=C6C[C@@H]9[N+]7(C)C/C8=C/C)C6=C5)C(NC3=CC=CC=C23)=C2C[C@@H]([C@@H]4C(O)=O)N(C)C/1

>  <name>  (450) 
Bisnaecarpamine A

>  <InChI>  (450) 
InChI=1S/C42H48N4O5/c1-6-22-19-45(3)34-16-29-25-10-8-9-11-32(25)43-38(29)27(15-26(22)37(34)40(48)49)24-12-13-33-28(14-24)30-17-36-42(21-47,41(50)51-5)31-18-35(39(30)44-33)46(36,4)20-23(31)7-2/h6-14,26-27,31,34-37,43-44,47H,15-21H2,1-5H3/p+1/b22-6+,23-7-/t26-,27?,31-,34+,35?,36+,37-,42-,46?/m1/s1

>  <rotatable bonds>  (450) 
4

>  <HBD>  (450) 
4

>  <HBA>  (450) 
5

>  <molwt>  (450) 
689.3697470880901

>  <pubchem cid>  (450) 
None

>  <species>  (450) 
T. macrocarpa

>  <references>  (450) 
33822287

>  <activities>  (450) 
Antimalarial

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
    3.0664   -3.5921   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -2.9210   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -1.6807   -2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -0.7282   -2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652    0.5850   -2.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    1.4229   -3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    1.2157   -1.2985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2364    1.6155   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    1.3174   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    0.3491    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -1.0312   -0.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8658   -1.8762    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.7033    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -3.3775    2.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -3.1863    3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -3.7904    4.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -2.3468    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -1.6938    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.9308    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -1.1313    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.4125    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    0.9056    1.2632 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3293    1.9126    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    1.3219    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    1.0421   -0.1616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6420   -0.0996   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608   -0.8176    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    0.1905   -0.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8926    0.3400   -1.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2578    1.3895   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190    1.2516   -2.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    2.3002   -3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.4953   -1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.9575   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -1.6053   -2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645    1.5390    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4342    2.2621    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5675    1.9604   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -1.9616    2.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -2.4038    3.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -1.7851   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.7444   -1.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3472   -0.1131   -0.3543 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6626   -0.8181   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   -0.1068   -0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -2.0370   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.6933    1.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    1.8920    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.3056    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    3.5238    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    4.3524    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    3.9404    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    2.7279    2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  1
 21 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 29 34  1  6
 34 35  1  0
 28 36  1  0
 36 37  2  0
 37 38  1  0
 20 39  1  0
 39 40  1  0
 11 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  6
 44 45  1  0
 44 46  2  0
 10 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 49  9  1  0
 53 48  1  0
 42  3  1  0
 43  7  1  0
 18 12  2  0
 39 17  1  0
 26 19  1  0
 36 23  1  0
 29 25  1  0
M  CHG  1  22   1
M  END
>  <canonical_smiles>  (451) 
C/C=C3/CN(C)[C@H]4CC1=C([C@H]([C@]5=CC=C(O)C6=C5C7=C(C([N+](C8)(C)[C@H]9C7)C[C@H]([C@@](C(OC)=O)9CO)/C8=C\C)N6C)C[C@H]3[C@H]4C(O)=O)NC2=C1C=CC=C2

>  <name>  (451) 
Bisnaecarpamine B

>  <InChI>  (451) 
InChI=1S/C43H50N4O6/c1-7-22-19-45(3)32-16-28-24-11-9-10-12-31(24)44-38(28)27(15-26(22)37(32)41(50)51)25-13-14-34(49)40-36(25)29-17-35-43(21-48,42(52)53-6)30-18-33(39(29)46(40)4)47(35,5)20-23(30)8-2/h7-14,26-27,30,32-33,35,37,44,48H,15-21H2,1-6H3,(H-,49,50,51)/p+1/b22-7-,23-8-/t26-,27+,30+,32+,33?,35+,37-,43-,47?/m1/s1

>  <rotatable bonds>  (451) 
4

>  <HBD>  (451) 
4

>  <HBA>  (451) 
7

>  <molwt>  (451) 
719.38031177209

>  <pubchem cid>  (451) 
None

>  <species>  (451) 
T. macrocarpa

>  <references>  (451) 
33822287

>  <activities>  (451) 
Antimalarial

$$$$

     RDKit          3D

 55 63  0  0  0  0  0  0  0  0999 V2000
   -1.4544    3.8626    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    3.8248    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    2.8615    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    1.3902    0.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2913    0.8338    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -0.4592    1.8434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0600    0.3289    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.1241    3.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    1.0686    4.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    1.8052    5.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.8793    3.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    1.9160    2.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    1.1491    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.3551    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -0.2866    0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    0.0980   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    0.9907    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.6186    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655    0.8002    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    0.0787   -0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -0.9938   -0.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5263   -0.4514   -1.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7729   -1.2926   -2.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -2.3189   -1.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9421   -2.6651   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -3.1723   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -2.3418   -1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6945   -2.0740   -2.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058   -1.0147   -2.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.1904   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    0.7250   -2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    0.6789   -3.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.8502   -4.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    1.9245   -1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -0.9188    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -0.6682   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    0.5312   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.8092   -1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9763    0.8819    0.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9645    1.8358    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    2.1382    2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -0.3627    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -0.8945    2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -2.1904    2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773   -1.1934    0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    2.3135   -1.4679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    2.6561   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    3.1977   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.8417   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -2.8587   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -2.3081    0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -4.1614   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644   -4.4019   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -3.3725   -3.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -2.0947   -2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 24 30  1  0
 22 31  1  6
 31 32  1  0
 32 33  1  0
 31 34  2  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  1
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 38 46  1  0
 46 47  1  0
 46 48  1  0
 36 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 48  3  1  0
 39  4  1  0
 14  7  1  0
 17 13  1  0
 30 15  1  0
 22 16  1  0
 27 21  1  0
 51 35  1  0
 55 49  1  0
M  END
>  <canonical_smiles>  (452) 
C/C=C1[C@@]2([H])C[C@H](C3=C(OC)C=CC4=C3N5C6=C4CCN[C@@]7([H])[C@]6(C[C@](CC[C@H]7CC)([H])C5)C(OC)=O)C8=C(C[C@]([C@@]2(CO)C(OC)=O)([H])N(C)C\1)C9=C(N8)C=CC=C9

>  <name>  (452) 
Bistabercarpamine A

>  <InChI>  (452) 
InChI=1S/C45H56N4O6/c1-7-26-14-13-25-21-44(42(51)54-5)40(26)46-18-17-30-29-15-16-35(53-4)37(39(29)49(22-25)41(30)44)32-19-33-27(8-2)23-48(3)36(45(33,24-50)43(52)55-6)20-31-28-11-9-10-12-34(28)47-38(31)32/h8-12,15-16,25-26,32-33,36,40,46-47,50H,7,13-14,17-24H2,1-6H3/b27-8-/t25-,26-,32-,33-,36+,40-,44+,45+/m1/s1

>  <rotatable bonds>  (452) 
6

>  <HBD>  (452) 
3

>  <HBA>  (452) 
9

>  <molwt>  (452) 
748.4199855119998

>  <pubchem cid>  (452) 
275377733

>  <species>  (452) 
T. corymbose

>  <references>  (452) 
https://doi.org/10.1016/j.tetlet.2013.10.127

>  <activities>  (452) 
Growth inhibitory

$$$$

     RDKit          3D

 55 63  0  0  0  0  0  0  0  0999 V2000
   -5.9989   -2.7760    4.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -3.0140    2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489   -1.9185    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -0.5751    2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    0.3012    1.7761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126    0.0147    0.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0526    1.0251   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    1.2944   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    0.5971   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.9795   -0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8721   -1.2083    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -2.2063    0.9207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1143   -1.3284    0.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3727   -2.2052    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4881   -1.6590   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333   -1.3150   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.3959   -2.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -2.4406   -2.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -2.5256   -3.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -1.0498    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -2.0361    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -2.1929    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -1.3018    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.3180   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -0.2063   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    0.3930   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.1691    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.1560    0.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    0.1381    0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6943    1.0779    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264    2.5633    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0211    2.3421   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    0.7744   -0.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5485    0.3739   -1.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9283    1.7602   -1.4922 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    2.4740   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.5763   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    1.5115   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    0.9046   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    0.4743   -3.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    1.6553   -2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -1.1146    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621   -1.5546   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -1.8811    1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -3.0692    1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.8206    1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -3.8864    2.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    1.3716   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    2.6367   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    3.8463   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    5.0209   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    5.0476   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    3.8351   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    2.6392   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    1.6557    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 35 37  1  0
 37 38  1  0
 33 39  1  6
 39 40  2  0
 39 41  1  0
 29 42  1  1
 42 43  2  0
 42 44  1  0
 44 45  1  0
 21 46  1  0
 46 47  1  0
  9 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
  5 55  1  0
 12  3  1  0
 13  6  1  0
 54  8  1  0
 25 20  1  0
 28 23  1  0
 38 26  1  0
 34 29  1  0
 36 31  1  0
 54 49  1  0
M  END
>  <canonical_smiles>  (453) 
C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)C(=O)C)C(=O)OC)OC)NC9=CC=CC=C39)C

>  <name>  (453) 
Conodiparine C

>  <InChI>  (453) 
InChI=1S/C44H52N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,24,28,31,33,37,40,45-46,49H,12-14,16-17,19-22H2,1-6H3/b25-7+/t24-,28-,31-,33+,37+,40+,43-,44+/m1/s1

>  <rotatable bonds>  (453) 
6

>  <HBD>  (453) 
3

>  <HBA>  (453) 
9

>  <molwt>  (453) 
748.3836000040001

>  <pubchem cid>  (453) 
101226043

>  <species>  (453) 
T. corymbosa

>  <references>  (453) 
12542336;9873417

>  <activities>  (453) 
Cytotoxicity

$$$$

     RDKit          3D

 55 63  0  0  0  0  0  0  0  0999 V2000
   -5.8115    0.0192    4.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -0.5131    3.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.1218    2.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250    1.3046    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    2.0016    1.4027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    1.4418   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3040    1.9617   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    1.0679   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.2430   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -0.1195    1.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6860    0.7153    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -0.5272    1.5419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5714   -0.1032    0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0718   -0.3762    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347   -1.7078    0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.9366   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -1.9661   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410   -0.6334   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -1.4503   -3.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    0.7994    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    1.8545    2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    2.6421    2.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    2.3246    2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.2574    1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    0.4827    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.4761    0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -0.4159    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    0.6576    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    1.1810    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    0.0860    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -1.1532    1.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.0001    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -3.3426    0.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8429   -3.2247    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758   -2.2120   -0.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1624   -0.8216   -0.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6383   -1.2770   -0.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4943   -2.7045   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.9289   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -1.8013   -2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2964   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.5992   -3.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -1.6315   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615   -1.9495    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -0.6000   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    2.1270    2.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    3.2257    3.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.4173   -1.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -0.0357   -2.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -0.3685   -3.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    0.2526   -4.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    1.1893   -4.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    1.5277   -3.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    0.9000   -2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    3.4136    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  6
 39 40  2  0
 39 41  1  0
 41 42  1  0
 35 43  1  1
 43 44  2  0
 43 45  1  0
 21 46  1  0
 46 47  1  0
  9 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
  5 55  1  0
 12  3  1  0
 13  6  1  0
 54  8  1  0
 25 20  1  0
 28 24  1  0
 37 27  1  0
 36 31  1  1
 38 33  1  0
 54 49  1  0
M  END
>  <canonical_smiles>  (454) 
C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)C(=O)C)OC)NC9=CC=CC=C39)C

>  <name>  (454) 
Conodiparine D

>  <InChI>  (454) 
InChI=1S/C44H52N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,24,29,31-32,35,40,45-46,49H,14-22H2,1-6H3/b25-7+/t24-,29-,31-,32+,35+,40+,43-,44+/m1/s1

>  <rotatable bonds>  (454) 
6

>  <HBD>  (454) 
3

>  <HBA>  (454) 
9

>  <molwt>  (454) 
748.3836000040001

>  <pubchem cid>  (454) 
101226044

>  <species>  (454) 
T. corymbosa

>  <references>  (454) 
12542336;9873417

>  <activities>  (454) 
Cytotoxicity

$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
    4.4712    5.6427   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    4.2650   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    3.2951   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    3.3586    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883    2.3554    1.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    1.0230    0.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4719   -0.0664    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8447    1.6574   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    1.7927   -1.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2728    1.0446   -0.7448 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4894    2.0014   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0707   -0.6941   -2.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630   -0.6762   -0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -1.8811   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    0.5562   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    1.0551    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    1.0714    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.5752    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    0.0618   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    0.0439   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -0.3321   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -0.0665    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    0.4794    1.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -0.2371    0.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7571   -1.3354    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -2.6880    0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3064   -2.3046   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5229   -0.7496   -0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0699   -0.1146   -0.9120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5043   -1.3835   -1.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062   -2.2604   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.8328   -2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.9306   -2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2526   -0.6845   -1.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4860    0.9521   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6411   -0.9743   -1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    1.0004    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178    1.7585    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    1.3213    2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147    2.4846    3.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.5283    1.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    2.0561    2.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.8858   -0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -2.8727   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -4.2514   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -5.0473    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -4.4876    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -3.1158    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -2.3330    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  1  6
 35 36  1  0
 35 37  1  0
 37 38  1  0
 33 39  1  0
 39 40  1  1
 39 41  1  0
 29 42  1  1
 42 43  2  0
 42 44  1  0
 44 45  1  0
 21 46  1  0
 46 47  1  0
  9 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 12  3  1  0
 13  6  1  0
 54  8  1  0
 25 20  1  0
 28 23  1  0
 38 26  1  0
 34 29  1  0
 36 31  1  0
 54 49  1  0
M  END
>  <canonical_smiles>  (455) 
C/C=C/1\CN[C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)OC)NC9=CC=CC=C39

>  <name>  (455) 
Conodiparine E

>  <InChI>  (455) 
InChI=1S/C43H52N4O7/c1-6-24-19-44-36-16-31-25-9-7-8-10-33(25)45-37(31)30(15-32(24)43(36,21-48)41(51)54-5)29-14-28-26-11-12-47-20-23-13-27(22(2)49)39(47)42(18-23,40(50)53-4)38(26)46-34(28)17-35(29)52-3/h6-10,14,17,22-23,27,30,32,36,39,44-46,48-49H,11-13,15-16,18-21H2,1-5H3/b24-6+/t22-,23+,27+,30+,32-,36-,39-,42+,43-/m0/s1

>  <rotatable bonds>  (455) 
6

>  <HBD>  (455) 
5

>  <HBA>  (455) 
9

>  <molwt>  (455) 
736.3836000040001

>  <pubchem cid>  (455) 
101226045

>  <species>  (455) 
T. corymbosa

>  <references>  (455) 
12542336

>  <activities>  (455) 


$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
   -0.4669   -1.6023    3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.8584    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1801   -1.1610    2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -0.1603    2.8173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.2911    1.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9566    1.1881    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    0.5865   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -0.7573   -1.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0677   -1.2228   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -2.0353    0.3694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6158   -1.1986    0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2337   -3.5595   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5  6  1  0
  6  7  1  6
  7  8  1  0
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  9 10  1  0
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 16 17  2  0
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 23 24  1  0
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 31 32  1  0
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 37 39  1  1
 39 40  2  0
 39 41  1  0
 41 42  1  0
 35 43  1  0
 43 44  1  1
 43 45  1  0
 21 46  1  0
 46 47  1  0
  9 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 12  3  1  0
 13  6  1  0
 54  8  1  0
 25 20  1  0
 28 24  1  0
 37 27  1  0
 36 31  1  6
 38 33  1  0
 54 49  1  0
M  END
>  <canonical_smiles>  (456) 
C/C=C/1\CN[C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)OC)NC9=CC=CC=C39

>  <name>  (456) 
Conodiparine F

>  <InChI>  (456) 
InChI=1S/C43H52N4O7/c1-6-24-19-44-34-17-29-25-9-7-8-10-32(25)45-36(29)30(16-31(24)43(34,21-48)41(51)54-5)35-33(52-3)12-11-26-27-13-14-47-20-23-15-28(22(2)49)39(47)42(18-23,40(50)53-4)38(27)46-37(26)35/h6-12,22-23,28,30-31,34,39,44-46,48-49H,13-21H2,1-5H3/b24-6+/t22-,23+,28+,30+,31-,34-,39-,42+,43-/m0/s1

>  <rotatable bonds>  (456) 
6

>  <HBD>  (456) 
5

>  <HBA>  (456) 
9

>  <molwt>  (456) 
736.3836000040001

>  <pubchem cid>  (456) 
101226046

>  <species>  (456) 
T. corymbosa

>  <references>  (456) 
12542336

>  <activities>  (456) 


$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
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   -6.7532    2.1493   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906    1.5041    1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3366    0.1854    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -0.2175    1.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7490   -0.1327   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1012   -0.2096   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9055   -0.0072   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.1571   -2.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    0.9988    0.8100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5027    0.4450    2.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    0.1100    2.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6197   -0.9743    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.5929   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.4650   -1.6036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.7683   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.8282   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -1.1814   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.2246   -2.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.9030   -4.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -1.4895   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -1.9134   -0.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1405   -1.0529   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.8858   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    0.3865    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0938    1.0399   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152    0.2844   -0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    0.6723   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    2.1766   -0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    1.3587   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.2887   -1.8499 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    2.5930   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    0.7222   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.5998   -2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755   -1.4618   -2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -1.0615   -4.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.5033    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.3876    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -0.9104    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -1.5273    2.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -0.6008    3.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.7170    4.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    0.3945    5.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    1.6202    4.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    1.7207    3.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    0.6235    2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   -1.4411    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.0848   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713   -0.3218    2.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 29 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 33 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 24 50  1  0
 50 51  2  0
 13 52  1  0
 12  3  1  0
 52  5  1  0
 17  7  1  0
 51 16  1  0
 51 19  1  0
 42 25  1  0
 37 27  1  0
 49 41  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (457) 
CC[C@H]1C[C@@H]2C[C@@]3(C(OC)=O)[C@@H]1[N@](CCC4=C3NC5=CC(OC)=C([C@H]6CC7[C@@H](C(OC)=O)C(N(C)C/C7=C\C)CC8=C6NC9=CC=CC=C89)C=C45)C2

>  <name>  (457) 
Conoduramine

>  <InChI>  (457) 
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-17-30(36(50-4)19-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24+,28?,31-,35?,37-,40-,43+/m1/s1

>  <rotatable bonds>  (457) 
5

>  <HBD>  (457) 
2

>  <HBA>  (457) 
7

>  <molwt>  (457) 
704.3937707639999

>  <pubchem cid>  (457) 
5387838

>  <species>  (457) 
T. chippii;T. holstii;T. johnstonii;T. van heurkii

>  <references>  (457) 
561182;621649;7997477;4031898

>  <activities>  (457) 
Antibacterial;Anticancer;Antileishmanial;Antileukemic;Antimicrobial;Cytotoxicity;Inhibitory;Reproducible

$$$$

     RDKit          3D

 51 59  0  0  0  0  0  0  0  0999 V2000
   -4.9394   -4.1602    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -3.6828    2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4957    0.4840   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.8664    0.3562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3130   -0.9992    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -2.0302    0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2030   -1.0307   -0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5092   -1.9000   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964   -3.0351   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9816   -1.4445   -2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    0.1034   -2.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.3034   -3.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -0.3216    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    0.2069    2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9661    0.5971    3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    0.0493    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -0.4322    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3239   -0.7112    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -0.1355    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.2239    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    1.1672    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.4115   -0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   -0.2779   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.7621   -0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4002   -1.8604    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -1.1500   -0.9718 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0638    0.3926   -1.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9749    0.0003   -2.5141 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4841   -1.4432   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    0.9322   -2.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5045    2.3430   -2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6410    0.2707    2.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.7658    4.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    0.9309   -1.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    2.0549   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    2.9604   -2.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    4.0599   -3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    4.3416   -2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    3.4565   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    2.3561   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    0.5133    2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  6
 39 41  1  0
 21 42  1  0
 42 43  1  0
  9 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
  5 51  1  0
 12  3  1  0
 13  6  1  0
 50  8  1  0
 25 20  1  0
 28 24  1  0
 35 27  1  1
 36 31  1  1
 38 33  1  0
 50 45  1  0
M  END
>  <canonical_smiles>  (458) 
C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@H]8C[C@@H]6[C@@H]7[C@H](C8)[C@H](C)O)OC)NC9=CC=CC=C39)C

>  <name>  (458) 
Conodutarine A

>  <InChI>  (458) 
InChI=1S/C42H52N4O5/c1-6-24-20-45(3)35-18-29-25-9-7-8-10-33(25)43-38(29)30(17-32(24)42(35,21-47)41(49)51-5)36-34(50-4)12-11-26-27-13-14-46-19-23-15-28(22(2)48)40(46)31(16-23)37(27)44-39(26)36/h6-12,22-23,28,30-32,35,40,43-44,47-48H,13-21H2,1-5H3/b24-6+/t22-,23+,28+,30+,31-,32-,35-,40-,42-/m0/s1

>  <rotatable bonds>  (458) 
5

>  <HBD>  (458) 
4

>  <HBA>  (458) 
7

>  <molwt>  (458) 
692.393770764

>  <pubchem cid>  (458) 
101226047

>  <species>  (458) 
T. corymbosa

>  <references>  (458) 
12542336

>  <activities>  (458) 


$$$$

     RDKit          3D

 51 59  0  0  0  0  0  0  0  0999 V2000
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   -2.4112    3.3225    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    2.9003    1.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    1.4501    0.6667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8144    1.3523   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.0781   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -1.1047   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -1.1756    1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6813    0.3077    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    1.1492    2.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1653    0.6656    1.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8595    1.4087    3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047    1.2168    3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -0.5880    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -0.9141    1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -1.5819    2.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768   -2.8239    3.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.9062    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -3.2466    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -3.9556    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -3.3564    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.9948    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.2745    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.0367    0.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.1367    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -1.1024    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.5125    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.9431   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.3525   -1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    0.5232   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    2.0963   -1.8246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9009    2.4114   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    1.5058    0.7023 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1054    1.1280   -0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2843    2.6787   -0.8540 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4521    2.5989   -2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    2.3708   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995    3.0901   -1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439    1.3327   -2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -4.0025    0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -5.3960    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -2.1534   -0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -1.8699   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -2.6750   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -2.1505   -4.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.8469   -4.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.0421   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -0.5488   -1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    3.6699    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  6
 39 40  2  0
 39 41  1  0
 21 42  1  0
 42 43  1  0
  9 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
  5 51  1  0
 12  3  1  0
 13  6  1  0
 50  8  1  0
 25 20  1  0
 28 24  1  0
 35 27  1  6
 36 31  1  6
 38 33  1  0
 50 45  1  0
M  END
>  <canonical_smiles>  (459) 
C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@H]8C[C@@H]6[C@@H]7[C@H](C8)C(=O)C)OC)NC9=CC=CC=C39)C

>  <name>  (459) 
Conodutarine B

>  <InChI>  (459) 
InChI=1S/C42H50N4O5/c1-6-24-20-45(3)35-18-29-25-9-7-8-10-33(25)43-38(29)30(17-32(24)42(35,21-47)41(49)51-5)36-34(50-4)12-11-26-27-13-14-46-19-23-15-28(22(2)48)40(46)31(16-23)37(27)44-39(26)36/h6-12,23,28,30-32,35,40,43-44,47H,13-21H2,1-5H3/b24-6+/t23-,28-,30-,31+,32+,35+,40+,42+/m1/s1

>  <rotatable bonds>  (459) 
5

>  <HBD>  (459) 
3

>  <HBA>  (459) 
7

>  <molwt>  (459) 
690.3781207000001

>  <pubchem cid>  (459) 
101226048

>  <species>  (459) 
T. corymbosa

>  <references>  (459) 
12542336

>  <activities>  (459) 


$$$$

     RDKit          3D

 23 28  0  0  0  0  0  0  0  0999 V2000
    3.3848    0.9395    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    2.0632    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.5902    0.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    2.8671    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    2.7199    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    1.2905   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    0.4012   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.9454   -0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9475   -0.3525   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4729   -0.4220    1.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6643   -1.2852    0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.3991   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -0.0869   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -1.6230   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.8298   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -2.8711   -1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -0.7596   -0.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -0.6887   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -1.6382   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -1.3344   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -0.0478    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    0.8987    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    0.6227    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 10  1  1  6
  8  3  1  1
 23  6  1  0
 17  7  1  0
 13  9  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (460) 
C1CN2CCC3=C4[C@@H]2[C@@]5([C@H]1OCC5)CC(=O)N4C6=CC=CC=C36

>  <name>  (460) 
Conoduzidine A

>  <InChI>  (460) 
InChI=1S/C19H20N2O2/c22-16-11-19-7-10-23-15(19)6-9-20-8-5-13-12-3-1-2-4-14(12)21(16)17(13)18(19)20/h1-4,15,18H,5-11H2/t15-,18+,19+/m0/s1

>  <rotatable bonds>  (460) 
0

>  <HBD>  (460) 
0

>  <HBA>  (460) 
4

>  <molwt>  (460) 
308.15247788

>  <pubchem cid>  (460) 
139048723

>  <species>  (460) 
T. corymbosa

>  <references>  (460) 
27077800

>  <activities>  (460) 
Growth inhibitory

$$$$

     RDKit          3D

 58 69  0  0  0  0  0  0  0  0999 V2000
    0.7801   -3.5976    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -2.2509    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -1.6860    0.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8462   -2.4637   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -2.3043    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -3.4707    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -3.4151    0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -4.5665    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -4.6076    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -1.0258    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.0764    0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3841    1.2147    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.5497    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    3.4333    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    4.7729    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    2.9897    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.8370    2.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    4.5823    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454    1.6446    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285    1.1937    1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    1.2236    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    0.8193    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174   -0.5804    0.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.1181    0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2744    0.6278   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.3423   -1.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3245   -1.2703   -1.7094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2816   -1.6641   -2.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -1.0691   -2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.5867   -2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.8032   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    0.3633   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    0.8403   -0.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6379    1.9854   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    2.5714   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936    2.9073   -0.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702    1.5805    0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9369    0.9089    0.9404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9950    0.8528   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836   -0.3622   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4306   -1.4998   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9133   -2.5798   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990   -3.7179   -2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6022   -1.6341   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -0.2457   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -1.2205   -1.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024   -0.4911    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -0.3115    2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349    1.0315    2.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771    1.5054    2.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6972    3.0152    2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597    3.4704    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.7580   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.1086   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -1.6848   -0.2860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4995   -3.1418   -0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    1.6379   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    0.5253   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 11 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 40 45  2  0
 45 46  1  0
 38 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 51 52  1  0
 32 53  1  0
 53 54  2  0
 27 55  1  0
 55 56  1  6
 25 57  1  0
 57 58  1  0
 24  3  1  0
 55  3  1  0
 23 10  1  0
 11 58  1  6
 22 12  1  0
 26 54  1  1
 54 29  1  0
 46 31  1  0
 37 33  1  0
 45 33  1  0
 52 36  1  0
 50 38  1  0
M  END
>  <canonical_smiles>  (461) 
CC[C@]12CC(C(OC)=O)=C3[C@]4(C5=CC(O)=C(OC)C(OC)=C5N3)[C@@]1([H])N([C@H]6[C@H](OC7=CC8=C([C@]9%10CCN%11[C@@]9([H])[C@@]%12(CC(C(OC)=O)=C%10N8)CCO[C@H]%12CC%11)C=C67)[C@H]2O)CC4

>  <name>  (461) 
Conofolidine

>  <InChI>  (461) 
InChI=1S/C44H50N4O10/c1-6-41-18-21(37(51)55-4)35-44(24-16-26(49)31(53-2)32(54-3)29(24)46-35)9-13-48(40(41)44)30-20-15-23-25(17-27(20)58-33(30)36(41)50)45-34-22(38(52)56-5)19-42-10-14-57-28(42)7-11-47-12-8-43(23,34)39(42)47/h15-17,28,30,33,36,39-40,45-46,49-50H,6-14,18-19H2,1-5H3/t28-,30+,33-,36+,39-,40-,41+,42+,43-,44-/m0/s1

>  <rotatable bonds>  (461) 
5

>  <HBD>  (461) 
4

>  <HBA>  (461) 
14

>  <molwt>  (461) 
794.3526938000002

>  <pubchem cid>  (461) 
139049279

>  <species>  (461) 
T. corymbosa

>  <references>  (461) 
27759387;30869890

>  <activities>  (461) 
Antiproliferative;Growth inhibitory

$$$$

     RDKit          3D

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.8272    0.9202    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.3304   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -0.0682   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -0.6444   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -1.9381   -0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -2.2618    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -1.3289    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    0.1244    1.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9886    0.9518    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    2.0629    1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.6650    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.4757   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -1.8609   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.2343   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -0.9770   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -0.4502   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    0.8671   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    1.6085   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.0960   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.6132    0.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  8  3  1  0
 13  5  1  0
 20 11  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (462) 
C/C=C\1/CN2CC[C@@H]1C(=O)C3=C(C2)C4=CC=CC=C4N3

>  <name>  (462) 
Conolidine

>  <InChI>  (462) 
InChI=1S/C17H18N2O/c1-2-11-9-19-8-7-12(11)17(20)16-14(10-19)13-5-3-4-6-15(13)18-16/h2-6,12,18H,7-10H2,1H3/b11-2-/t12-/m0/s1

>  <rotatable bonds>  (462) 
0

>  <HBD>  (462) 
1

>  <HBA>  (462) 
2

>  <molwt>  (462) 
266.141913196

>  <pubchem cid>  (462) 
51051652

>  <species>  (462) 
T. bufalina;T. divaricata

>  <references>  (462) 
31302343;21602859;24748755;17191876

>  <activities>  (462) 
Analgesic;Antibacterial;Cytotoxicity;Inhibitory

$$$$

     RDKit          2D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -1.6932   -5.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -6.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -7.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -7.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -8.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -5.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -3.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  1
  4  8  1  0
  3  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  4  6  1  6
 11  8  1  0
 14 12  1  0
 21 13  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (463) 
O=C([C@@]([C@]1([C@H](O1)C)C2)([H])CCN2C3)C4=C3C5=CC=CC=C5N4

>  <name>  (463) 
Conolobine A

>  <InChI>  (463) 
InChI=1S/C17H18N2O2/c1-10-17(21-10)9-19-7-6-13(17)16(20)15-12(8-19)11-4-2-3-5-14(11)18-15/h2-5,10,13,18H,6-9H2,1H3/t10-,13-,17-/m1/s1

>  <rotatable bonds>  (463) 
0

>  <HBD>  (463) 
1

>  <HBA>  (463) 
3

>  <molwt>  (463) 
282.136827816

>  <pubchem cid>  (463) 
None

>  <species>  (463) 
T. divaricata

>  <references>  (463) 
17191876

>  <activities>  (463) 
Cytotoxicity

$$$$

     RDKit          2D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -1.6932   -5.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -6.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -7.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -8.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -7.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -5.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -3.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  4  7  1  6
  4  8  1  0
  3  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  7  5  1  0
 11  8  1  0
 14 12  1  0
 21 13  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (464) 
O=C([C@@]([C@@]([C@@H]1C)(O1)C2)([H])CCN2C3)C4=C3C5=CC=CC=C5N4

>  <name>  (464) 
Conolobine B

>  <InChI>  (464) 
InChI=1S/C17H18N2O2/c1-10-17(21-10)9-19-7-6-13(17)16(20)15-12(8-19)11-4-2-3-5-14(11)18-15/h2-5,10,13,18H,6-9H2,1H3/t10-,13+,17+/m0/s1

>  <rotatable bonds>  (464) 
0

>  <HBD>  (464) 
1

>  <HBA>  (464) 
3

>  <molwt>  (464) 
282.136827816

>  <pubchem cid>  (464) 
None

>  <species>  (464) 
T. divaricata

>  <references>  (464) 
24748755;17191876

>  <activities>  (464) 
Antibacterial;Cytotoxicity

$$$$

     RDKit          2D

 58 69  0  0  0  0  0  0  0  0999 V2000
   -4.8999  -10.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   -9.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -6.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056   -5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322   -6.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2441   -7.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7359   -8.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3460   -6.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7726   -6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8873   -7.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5754   -8.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6901   -9.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3139   -6.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0844   -4.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9697   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5431   -4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2313   -5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7313   -5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677   -4.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4284   -3.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1669   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1669    0.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8586   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    3.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2816   -2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7082   -1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3963   -3.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5110   -4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294   -8.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412  -10.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8678  -10.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -6.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 32 37  1  0
 37 38  1  0
 38 39  1  1
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  6
 29 50  2  0
 23 51  1  0
 51 52  1  6
 16 53  1  1
 53 54  1  0
  7 55  2  0
 55 56  1  0
 56 57  1  0
  4 58  1  0
 55  3  1  0
 18  9  1  0
 18  6  1  0
 17 21  1  6
 51 16  1  0
 22 26  1  1
 50 25  1  0
 42 31  1  0
 42 28  1  0
 41 45  1  6
 48 38  1  0
 49 47  1  0
M  END
>  <canonical_smiles>  (465) 
COC1=C(C=C3C(N=C2C(C(OC)=O)=C[C@]5([C@H]4[C@@]23CCN4[C@H]6[C@H](OC7=[C@]6C=C9C(NC8=C(C(OC)=O)C[C@@]%11(CC)[C@H]%10[C@@]89CCN%10C[C@@H]%12[C@H]%11O%12)=C7)[C@H]5O)CC)=C1OC)O

>  <name>  (465) 
Conolodinine A

>  <InChI>  (465) 
InChI=1S/C44H48N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-16,27,29,32,35-36,39-40,45,49-50H,7-12,17-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43-,44-/m1/s1

>  <rotatable bonds>  (465) 
6

>  <HBD>  (465) 
3

>  <HBA>  (465) 
14

>  <molwt>  (465) 
792.337043736

>  <pubchem cid>  (465) 
None

>  <species>  (465) 
T. divaricata

>  <references>  (465) 
34500306

>  <activities>  (465) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.5077    1.8352    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    1.5129    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    0.1083    1.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1882    0.6586    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    0.1348    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -1.1831    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -0.8756    0.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6268    0.3727    0.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8318    1.5039    0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    1.1105    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    2.3357   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    1.6522   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    0.5190   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -0.5111    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.3077    0.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.8567   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -1.2935    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.5796   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    0.5817   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.0326   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    0.3092   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    1.2762   -1.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    2.4786   -2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316   -1.0004   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -2.1634    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -1.9515   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -3.0721    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.6968   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -2.6726   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
  7 26  1  6
 26 27  2  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (466) 
CC[C@H]1CC2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC

>  <name>  (466) 
Conopharyngine

>  <InChI>  (466) 
InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13?,14-,21-,23+/m0/s1

>  <rotatable bonds>  (466) 
4

>  <HBD>  (466) 
1

>  <HBA>  (466) 
5

>  <molwt>  (466) 
398.2205574399999

>  <pubchem cid>  (466) 
65572

>  <species>  (466) 
T. chippii;T. laeta

>  <references>  (466) 
18797794;4031898

>  <activities>  (466) 
Acetylbutyrylcholinesterase inhibitory;Antimicrobial

$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.7463    2.3079    1.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    1.7306    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.5354    1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    3.8801    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    0.3585    0.7035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3107    0.1893    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -0.5162    0.8844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.5202    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -1.1617    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -1.0186   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -1.6170    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -2.4441    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -0.2268   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -0.0614   -2.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.7214   -3.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    0.4062   -1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    0.2614   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.7973   -0.9254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2829    2.1810   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    0.3809   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.0286   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.3241   -1.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -2.1122   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    0.0874   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0414   -0.5334   -0.1549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2562    0.4271    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890   -0.0311    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -1.9054    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -1.1474    0.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9804   -0.6164    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 22  1  6
 24 25  1  0
 25 26  1  1
 26 27  1  0
 25 28  1  0
 29 28  1  1
 29 30  1  0
 24  5  1  0
 30  5  1  0
 18  6  1  0
 17  8  1  0
 29 23  1  0
M  END
>  <canonical_smiles>  (467) 
O=C(OC)[C@]12C3=NC4=CC(OC)=C(OC)C=C4[C@@]3(O)CCN(C5)[C@@]1([H])[C@H](CC)C[C@H]5C2

>  <name>  (467) 
Conopharyngine-hydroxyindolenine

>  <InChI>  (467) 
InChI=1S/C23H30N2O5/c1-5-14-8-13-11-22(21(26)30-4)19(14)25(12-13)7-6-23(27)15-9-17(28-2)18(29-3)10-16(15)24-20(22)23/h9-10,13-14,19,27H,5-8,11-12H2,1-4H3/t13-,14+,19-,22-,23-/m0/s1

>  <rotatable bonds>  (467) 
4

>  <HBD>  (467) 
1

>  <HBA>  (467) 
7

>  <molwt>  (467) 
414.21547206

>  <pubchem cid>  (467) 
None

>  <species>  (467) 
T. chippii

>  <references>  (467) 
4031898

>  <activities>  (467) 
Antimicrobial

$$$$

     RDKit          2D

 57 67  0  0  0  0  0  0  0  0999 V2000
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -4.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -6.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -6.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338   -4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -8.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -8.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -9.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152  -10.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825  -10.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -8.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -7.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -6.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   -5.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -5.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -6.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325   -3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   -3.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8632   -5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595   -6.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163   -8.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304   -5.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940   -7.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8706   -3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   -2.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862  -11.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226  -12.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534  -10.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571  -11.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480  -10.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517  -11.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808  -10.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 20  1  6
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 37 46  1  0
 28 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 26 51  1  6
 51 52  1  0
 25 53  1  1
  5 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
  8  3  1  0
 30 34  1  6
 40 35  1  0
 14  3  1  0
 17  6  1  0
  7 11  1  6
 21 15  1  0
 24 19  1  0
 32 22  1  0
 31 26  1  0
 41 29  1  0
M  END
>  <canonical_smiles>  (468) 
CC[C@@]12CC(=C3[C@@]4([C@@H]1N(CC4)CC=C2)C5=C(N3)C=C6C(=C5)[C@H]7[C@@H](O6)[C@@H]([C@@]8(CC(=C9[C@@]1([C@@H]8N7CC1)C1=CC(=C(C(=C1N9)OC)OC)O)C(=O)OC)CC)O)C(=O)OC

>  <name>  (468) 
Conophyllidine

>  <InChI>  (468) 
InChI=1S/C44H50N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45-46,49-50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43-,44-/m0/s1

>  <rotatable bonds>  (468) 
6

>  <HBD>  (468) 
4

>  <HBA>  (468) 
13

>  <molwt>  (468) 
778.3577791800003

>  <pubchem cid>  (468) 
44566831

>  <species>  (468) 
T. bufalina;T. corymbosa;T. divaricata

>  <references>  (468) 
31302343;30869890;12929658;34500306;29758521

>  <activities>  (468) 
Antiproliferative;Biological;Cytotoxicity;Growth inhibitory;Inhibitory

$$$$

     RDKit          3D

 57 67  0  0  0  0  0  0  0  0999 V2000
    1.7766   -1.1472   -1.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2064   -2.4171   -0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -1.9146    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.6879    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.5456    0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5983    0.9051    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.0916    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -0.0421    1.8327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    1.9441   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    3.2996   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.4946    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    4.7792    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496    5.1655    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    2.4551    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    2.6138    2.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537    2.5792    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    4.3005   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -1.0817    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -2.2168    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -2.7530    1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -3.9518    0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963   -4.5544    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.1692    2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -2.8866   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.0417   -1.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0646   -1.2447   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -0.3721   -3.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -3.1096   -2.7134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3504   -4.3268   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -2.7889   -2.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1785   -3.0142   -1.4642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7837   -1.7761   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -1.6386   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -0.5228   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    0.3970   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    1.4536   -1.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    1.1927   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191    1.7757   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    1.0005    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    0.4060    1.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7922    0.1620    1.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0394   -0.1005   -0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0991   -1.0996   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -2.0465    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -1.3374    1.5742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -1.4831    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -1.5323    3.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -0.5977    2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.6192    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    1.2205    3.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974    3.0867   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    3.7866   -1.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    5.0736   -2.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    3.6053   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    0.2148   -2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -0.9052   -2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.3167   -3.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 10 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 40 49  1  1
 49 50  1  0
 38 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  2  0
 35 55  2  0
 32 56  2  0
 56 57  1  0
  5  1  1  0
 25  1  1  0
 31  2  1  0
 14  7  1  0
 18  8  1  0
 30 57  1  1
 42 34  1  0
 42 37  1  0
 48 40  1  0
 41 45  1  1
 56 55  1  0
M  END
>  <canonical_smiles>  (469) 
[H][C@]12N3CC[C@@]1(C(C4=N5)=CC(C(OC)=C4OC)=O)C5=C(C(OC)=O)C[C@](CC)2[C@@H](O)[C@H]6[C@@H]3C(C=C7C(NC8=C(C[C@@]9([C@]%10([H])[C@@]87CCN%10CC=C9)CC)C(OC)=O)=C%11)=C%11O6

>  <name>  (469) 
Conophyllidine quinone

>  <InChI>  (469) 
InChI=1S/C44H48N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45,50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43+,44+/m0/s1

>  <rotatable bonds>  (469) 
6

>  <HBD>  (469) 
2

>  <HBA>  (469) 
13

>  <molwt>  (469) 
776.342129116

>  <pubchem cid>  (469) 
None

>  <species>  (469) 
T. corymbosa;T. divaricata

>  <references>  (469) 
30869890;12929658

>  <activities>  (469) 
Antiproliferative;Biological;Growth inhibitory

$$$$

     RDKit          3D

 46 57  0  0  0  0  0  0  0  0999 V2000
   -5.6888    3.6107    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    2.8991   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    2.1117   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    1.8794    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    2.1965    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    1.2677   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    0.0366   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    0.5750    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    1.4725    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    1.9631    2.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    1.5669    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.6833    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.2389    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -0.6562   -0.4902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.4577   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -1.1314   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.2096   -2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    0.0197   -2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    0.9930   -2.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851    1.3982   -2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.5252   -0.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3564    0.0595    0.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5232    0.9269    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    0.1216   -0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7719    0.4465   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    1.2300    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.6647    1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    1.0236    1.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -0.3066    2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.9735    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -1.3748   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.7627   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.4813   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.4322   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -0.3714    0.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    0.4401    1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7433   -0.1070    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193    0.3929    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473   -0.1013   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -0.9837   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -1.8044    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -2.3267   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -3.6703   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -4.5735    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -4.0776    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -2.7180    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 14  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24 31  1  0
 31 32  1  0
 24 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 37 40  2  0
 35 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 13  8  2  0
 22 12  1  0
 34 21  1  0
 28 23  1  0
 22 30  1  1
 32 21  1  0
  7 16  1  0
 42 16  1  0
 19  6  1  0
 20  3  1  0
 36  4  1  0
M  END
>  <canonical_smiles>  (470) 
C\C=C%11/C%12CC%10C(C2=CC=CC3=C2N(CC89CCN%10C%11)[C@]47[C@]63C5[C@@](CCCN5CC6)(CC7)CC4)8N([C@@H]%12C(OC)=O)C1=C9C=CC=C1

>  <name>  (470) 
Contortarine A

>  <InChI>  (470) 
InChI=1S/C40H46N4O2/c1-3-25-23-42-20-17-37-24-43-33-28(39-18-21-41-19-7-12-36(35(39)41)13-15-38(39,43)16-14-36)9-6-10-29(33)40(37)31(42)22-26(25)32(34(45)46-2)44(40)30-11-5-4-8-27(30)37/h3-6,8-11,26,31-32,35H,7,12-24H2,1-2H3/b25-3-/t26?,31?,32-,35?,36-,37?,38-,39+,40?/m0/s1

>  <rotatable bonds>  (470) 
1

>  <HBD>  (470) 
0

>  <HBA>  (470) 
6

>  <molwt>  (470) 
614.362076712

>  <pubchem cid>  (470) 
None

>  <species>  (470) 
T. contorta

>  <references>  (470) 
28950224

>  <activities>  (470) 
Chemopreventive;Inhibitory

$$$$

     RDKit          3D

 26 31  0  0  0  0  0  0  0  0999 V2000
   -4.1333   -1.5111    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173   -0.8368    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.3965    0.9118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5016    0.2690    2.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2386    0.8084    1.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -1.0293    2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -2.0586    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -2.3789    1.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.6397    0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0954   -0.8740   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -1.6942   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -0.7824   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    0.4891   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.6050   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.4560   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    0.1804   -3.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -0.9595   -2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.3310   -0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    1.2386    0.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0518    2.5713    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    3.1764    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    4.4411    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    3.2610   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    0.8242    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -3.1066   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -3.3838    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  4  6  1  1
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 20 23  2  0
 19 24  1  0
 11 25  1  0
 25 26  1  0
  9  3  1  0
 24  3  1  0
 19  5  1  0
 26  8  1  0
 18 10  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (471) 
CC[C@@]12[C@H](O3)C([H])=CN4[C@]1([H])C5=C(C6=C(C=CC=C6)N5[C@@]3(C(OC)=O)C2)CC4

>  <name>  (471) 
Criocerine

>  <InChI>  (471) 
InChI=1S/C21H22N2O3/c1-3-20-12-21(19(24)25-2)23-15-7-5-4-6-13(15)14-8-10-22(18(20)17(14)23)11-9-16(20)26-21/h4-7,9,11,16,18H,3,8,10,12H2,1-2H3/t16-,18-,20-,21+/m1/s1

>  <rotatable bonds>  (471) 
2

>  <HBD>  (471) 
0

>  <HBA>  (471) 
5

>  <molwt>  (471) 
350.16304256399997

>  <pubchem cid>  (471) 
102117083

>  <species>  (471) 
T. bovina

>  <references>  (471) 
34218044

>  <activities>  (471) 
Hypoglycemic

$$$$

     RDKit          3D

 54 63  0  0  0  0  0  0  0  0999 V2000
    2.4047   -1.0265    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.4812    2.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.5006    3.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.5929    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.0949    0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4458    0.3466   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    0.7709   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.8802   -2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.4940   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3622    0.4568   -2.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    0.8094   -3.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    0.7793   -4.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.1329   -5.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    1.2058   -4.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    1.2307   -3.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.0448   -1.7004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9437    1.1855   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    1.3613    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    2.7163    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    3.3466   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    2.3854   -1.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    4.7118   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    5.4472    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    4.7721    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    3.3815    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    0.3681    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -1.0247    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -1.6583    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7798   -1.0740   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -0.8903    0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514   -0.3401    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -0.7566   -1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.9961   -0.8900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2207   -1.0811   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -3.3276   -0.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8339   -4.4075   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -4.2096   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -3.2884    1.3119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7295   -1.7529    1.6270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -1.9176    3.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -3.5746    1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.9933    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.1250   -1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.1902   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    0.4510    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.6749    0.6473 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0413   -0.7037    2.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4423   -1.4119    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556   -1.6151    3.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    0.7168    2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.8680    1.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2848    1.1252    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    1.7130    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  5  1  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 17 11  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 30 33  2  0
 29 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  6
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  6
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  6
 49 50  1  0
 48 51  1  0
 52 51  1  1
 52 53  1  0
 52 54  1  0
 47  5  1  0
 53  5  1  0
 10  6  1  0
  8 16  1  0
 35 17  1  0
 22 18  1  0
 20 26  1  0
 40 28  1  0
 43 29  1  0
 54 46  1  0
M  END
>  <canonical_smiles>  (472) 
C(OC)(=O)[C@]12C3=C(C=4C(N3)=C(C(OC)=CC4)[C@@H]5C6=C(C=7C(N6)=CC=CC7)CC8([C@@]9(C(OC)=O)[C@@](C5)([C@H](CC)[C@@](N8C)(OC9)[H])[H])[H])CC[N@@]%10[C@]1([C@@H](CC)C[C@](C2)(C%10)[H])[H]

>  <name>  (472) 
Tabernaricatine B

>  <InChI>  (472) 
InChI=1S/C44H54N4O6/c1-7-24-17-23-20-43(41(49)52-5)38-28(15-16-48(21-23)39(24)43)27-13-14-33(51-4)35(37(27)46-38)30-18-31-25(8-2)40-47(3)34(44(31,22-54-40)42(50)53-6)19-29-26-11-9-10-12-32(26)45-36(29)30/h9-14,23-25,30-31,34,39-40,45-46H,7-8,15-22H2,1-6H3/t23-,24+,25+,30-,31+,34?,39+,40+,43-,44+/m1/s1

>  <rotatable bonds>  (472) 
6

>  <HBD>  (472) 
2

>  <HBA>  (472) 
8

>  <molwt>  (472) 
734.404335448

>  <pubchem cid>  (472) 
None

>  <species>  (472) 
T. corymbosa;T. divaricata

>  <references>  (472) 
25449423;23944995

>  <activities>  (472) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 54 63  0  0  0  0  0  0  0  0999 V2000
    1.3158    3.4925   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.3676   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    2.7981   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.2333    0.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6481    1.2811    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    0.4815   -0.5119 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5380    0.3067    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    0.2063    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    0.2628    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.1708    3.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    0.0510    2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.0021    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358    0.0991   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    0.0050   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    0.0663   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    1.1167   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068    0.7923   -1.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4490   -0.2825   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359    1.1340   -0.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4651   -0.2748    0.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1201   -0.2374    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506   -1.2429    2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7315   -1.1088    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8190    0.7602    2.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990   -1.5409   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5965   -0.3285   -0.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0851   -0.4623   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    0.9822    0.0423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9924    1.8392   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127    3.1697   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -0.1388    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -0.1493    1.6973 N   0  0  0  0  0  2  0  0  0  0  0  0
   -0.5875    0.2553   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -0.9573   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -1.3898   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -0.8494   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    0.6218   -1.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8986    1.1660   -0.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4008    0.2540    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -0.5125   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002   -1.4997    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441    0.0212    1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    2.1596   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    1.6221   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    1.1829   -2.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    1.4432   -2.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.7057   -2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -2.6618   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -2.9057    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -1.8088    0.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -4.1385    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -5.1188    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -4.8354    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -3.6064   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 17  1  6
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 21 24  2  0
 20 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 14 31  2  0
 31 32  1  0
 13 33  1  0
  6 34  1  0
 34 35  2  0
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 39 42  2  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 37 46  1  0
 46 47  1  0
 35 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 47  3  1  0
 38  4  1  0
 33  7  2  0
 32 12  1  0
 26 18  1  0
 28 19  1  0
 31 20  1  0
 50 34  1  0
 46 45  1  0
 54 48  1  0
M  RAD  1  32   2
M  END
>  <canonical_smiles>  (473) 
C/C=C1[C@@]2([H])C[C@@](C3=C(OC)C=C4C(C(CCN(C5)[C@]6([H])[C@@]7(C(OC)=O)C[C@]5([H])C[C@]6([H])CC)=C7[N]4)=C3)([H])C8=C(C[C@]([C@@]2(C(OC)=O)COC9)([H])[N@]9C\1)C%10=C(N8)C=CC=C%10

>  <name>  (473) 
Tabernaricatine C

>  <InChI>  (473) 
InChI=1S/C44H51N4O6/c1-6-25-14-24-19-43(41(49)52-4)39-28(12-13-47(20-24)40(25)43)29-15-30(36(51-3)18-35(29)46-39)31-16-33-26(7-2)21-48-23-54-22-44(33,42(50)53-5)37(48)17-32-27-10-8-9-11-34(27)45-38(31)32/h7-11,15,18,24-25,31,33,37,40,45H,6,12-14,16-17,19-23H2,1-5H3/b26-7-/t24-,25-,31+,33+,37-,40-,43+,44+/m0/s1

>  <rotatable bonds>  (473) 
5

>  <HBD>  (473) 
1

>  <HBA>  (473) 
8

>  <molwt>  (473) 
731.3808603519999

>  <pubchem cid>  (473) 
102220195

>  <species>  (473) 
T. corymbosa;T. divaricata

>  <references>  (473) 
32356659;23944995;29319316

>  <activities>  (473) 
Antiproliferative;Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.4256   -9.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -7.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -6.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840   -6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4298   -7.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -9.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -8.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  6
 16 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 17  3  1  0
  4 10  1  6
 18  5  1  0
 21  6  1  0
 27 19  1  0
M  END
>  <canonical_smiles>  (474) 
CC[C@]1([H])[C@@]2([H])[C@]3([H])C4=C(CCN2[C@@](CC(C)=O)([H])[C@](C1)([H])C3)C5=C(N4)C=CC(OC)=C5

>  <name>  (474) 
Tabernaricatine G

>  <InChI>  (474) 
InChI=1S/C23H30N2O2/c1-4-14-10-15-11-19-22-17(18-12-16(27-3)5-6-20(18)24-22)7-8-25(23(14)19)21(15)9-13(2)26/h5-6,12,14-15,19,21,23-24H,4,7-11H2,1-3H3/t14-,15-,19-,21+,23-/m0/s1

>  <rotatable bonds>  (474) 
4

>  <HBD>  (474) 
1

>  <HBA>  (474) 
3

>  <molwt>  (474) 
366.2307282

>  <pubchem cid>  (474) 
None

>  <species>  (474) 
T. divaricata

>  <references>  (474) 
23944995

>  <activities>  (474) 
Cytotoxicity

$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  2  0
 21  3  1  0
 11  6  1  0
 18 13  1  0
 18 10  1  0
M  END
>  <canonical_smiles>  (475) 
NC(C1=CC(C2=NCCC4=C2NC3=CC=CC=C34)=CN=C1)=O

>  <name>  (475) 
Taberniacin A

>  <InChI>  (475) 
InChI=1S/C17H14N4O/c18-17(22)11-7-10(8-19-9-11)15-16-13(5-6-20-15)12-3-1-2-4-14(12)21-16/h1-4,7-9,21H,5-6H2,(H2,18,22)

>  <rotatable bonds>  (475) 
2

>  <HBD>  (475) 
2

>  <HBA>  (475) 
3

>  <molwt>  (475) 
290.11676106799996

>  <pubchem cid>  (475) 
None

>  <species>  (475) 
T. divaricata

>  <references>  (475) 
30847757

>  <activities>  (475) 
Vasorelaxant

$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  2  0
  2 22  2  0
 21  3  1  0
 13  8  1  0
 20 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (476) 
NC(C1=CN=CC(C2=NC=CC3=C2NC4=CC=CC=C34)=C1)=O

>  <name>  (476) 
Taberniacin B

>  <InChI>  (476) 
InChI=1S/C17H12N4O/c18-17(22)11-7-10(8-19-9-11)15-16-13(5-6-20-15)12-3-1-2-4-14(12)21-16/h1-9,21H,(H2,18,22)

>  <rotatable bonds>  (476) 
2

>  <HBD>  (476) 
2

>  <HBA>  (476) 
3

>  <molwt>  (476) 
288.10111100399996

>  <pubchem cid>  (476) 
None

>  <species>  (476) 
T. divaricata

>  <references>  (476) 
30847757

>  <activities>  (476) 
Vasorelaxant

$$$$

     RDKit          3D

 19 22  0  0  0  0  0  0  0  0999 V2000
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    4.5120    0.9245   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.3298    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.2297    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  8  9  1  0
  8 10  1  0
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  5 13  1  0
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 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7  2  1  0
 15  4  1  0
 12  6  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (477) 
CC1=CC2=C(C3=C1C(C)NCC3)CC4=C2C=CC=C4

>  <name>  (477) 
Tabernine A

>  <InChI>  (477) 
InChI=1S/C18H19N/c1-11-9-16-14-6-4-3-5-13(14)10-17(16)15-7-8-19-12(2)18(11)15/h3-6,9,12,19H,7-8,10H2,1-2H3

>  <rotatable bonds>  (477) 
0

>  <HBD>  (477) 
1

>  <HBA>  (477) 
1

>  <molwt>  (477) 
249.151749608

>  <pubchem cid>  (477) 
44179503

>  <species>  (477) 
T. elegans

>  <references>  (477) 
19473031

>  <activities>  (477) 
Antiproliferative

$$$$

     RDKit          3D

 19 22  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0
 12  2  1  0
 15  4  1  0
 13 10  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (478) 
CC1=CC2=C(C(CCNC3C)=N1)C3C4=C2C=CC=C4

>  <name>  (478) 
Tabernine B

>  <InChI>  (478) 
InChI=1S/C17H18N2/c1-10-9-14-12-5-3-4-6-13(12)16-11(2)18-8-7-15(19-10)17(14)16/h3-6,9,11,16,18H,7-8H2,1-2H3

>  <rotatable bonds>  (478) 
0

>  <HBD>  (478) 
1

>  <HBA>  (478) 
2

>  <molwt>  (478) 
250.146998576

>  <pubchem cid>  (478) 
44179504

>  <species>  (478) 
T. elegans

>  <references>  (478) 
19473031

>  <activities>  (478) 
Antiproliferative

$$$$

     RDKit          3D

 17 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  6 10  2  0
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 16 17  2  0
 10  2  1  0
 13  4  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (479) 
CC1=CC2=C(C(CCN)=N1)NC3=C2C=CC=C3

>  <name>  (479) 
Tabernine C

>  <InChI>  (479) 
InChI=1S/C14H15N3/c1-9-8-11-10-4-2-3-5-12(10)17-14(11)13(16-9)6-7-15/h2-5,8,17H,6-7,15H2,1H3

>  <rotatable bonds>  (479) 
2

>  <HBD>  (479) 
2

>  <HBA>  (479) 
2

>  <molwt>  (479) 
225.12659748

>  <pubchem cid>  (479) 
44179505

>  <species>  (479) 
T. elegans

>  <references>  (479) 
19473031

>  <activities>  (479) 
Antiproliferative

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
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   -1.0081   -4.5417   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -4.0409   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -2.6927   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.9166    0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    0.4440    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -0.6851    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    1.5698    1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    1.4056    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 14  3  1  0
 21  6  1  0
  7 11  1  1
 20 15  1  0
M  END
>  <canonical_smiles>  (480) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC

>  <name>  (480) 
Tabersonine

>  <InChI>  (480) 
InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1

>  <rotatable bonds>  (480) 
2

>  <HBD>  (480) 
1

>  <HBA>  (480) 
4

>  <molwt>  (480) 
336.18377800799993

>  <pubchem cid>  (480) 
20485

>  <species>  (480) 
T. arborea;T. corymbosa;T. dichotoma;T. heyneana

>  <references>  (480) 
27448833;11509989;6635015;29758521

>  <activities>  (480) 
Antiaddictive;Cytotoxicity;Spasmolytic;Uterotrophic

$$$$

     RDKit          3D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -3.1018    2.5950   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.4098   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    0.2619   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.8667    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -2.1383    0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0658   -1.8701   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.3393   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.6666    0.1173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7153   -1.5985   -0.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -2.5788   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -2.0809   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.3910    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -0.0367    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -0.7345   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    0.0917    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    1.2456    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    1.1589    0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.2945    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    2.1614    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    0.9988    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -0.0304   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9228    1.4355   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  3  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  2  0
 12  5  1  0
  9  6  1  0
 14 11  1  0
 17 13  1  0
 21 15  1  0
M  END
>  <canonical_smiles>  (481) 
CC(C(C[C@@]1([H])C2)=C[C@](N2CC3)(C1)C4=C3C5=C(N4)C=CC=C5)=O

>  <name>  (481) 
Tabertinggine

>  <InChI>  (481) 
InChI=1S/C19H20N2O/c1-12(22)14-8-13-9-19(10-14)18-16(6-7-21(19)11-13)15-4-2-3-5-17(15)20-18/h2-5,10,13,20H,6-9,11H2,1H3/t13-,19-/m1/s1

>  <rotatable bonds>  (481) 
1

>  <HBD>  (481) 
1

>  <HBA>  (481) 
2

>  <molwt>  (481) 
292.15756325999996

>  <pubchem cid>  (481) 
139041255

>  <species>  (481) 
T. corymbosa

>  <references>  (481) 
23991636

>  <activities>  (481) 
Cytotoxicity

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.8658   -2.9557    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -2.7816    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -3.8188    0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -5.0668    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.5160   -0.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6407   -0.5875   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.7968   -0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.1533   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.2648   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.2926   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    2.1899    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    3.2302    1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    3.3762    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    2.0598    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.0284    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    0.5999    0.8263 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6987    0.2194    2.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    1.6287    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    1.2584    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    0.2768   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.4677   -1.3619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5288    1.4236   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.5999   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    2.6613   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    3.5655   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -1.0380    0.5951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8097   -2.1194   -0.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0734   -1.6339    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -1.9680    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -1.2717   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.8802   -2.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8024   -1.8621   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 20  1  6
 26 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 31 30  1  1
 31 32  1  0
 26  5  1  0
 32  5  1  0
 16  6  1  0
 15  8  1  0
 31 21  1  0
M  END
>  <canonical_smiles>  (482) 
O=C(OC)[C@]12C3=NC4=CC=C(OC)C=C4[C@@]3(O)CCN([C@@H]5CC(C)=O)[C@@]1([H])[C@@H](CC)C[C@]5([H])C2

>  <name>  (482) 
Tabervarine A

>  <InChI>  (482) 
InChI=1S/C25H32N2O5/c1-5-15-11-16-13-24(23(29)32-4)21(15)27(20(16)10-14(2)28)9-8-25(30)18-12-17(31-3)6-7-19(18)26-22(24)25/h6-7,12,15-16,20-21,30H,5,8-11,13H2,1-4H3/t15-,16+,20+,21-,24-,25-/m0/s1

>  <rotatable bonds>  (482) 
5

>  <HBD>  (482) 
1

>  <HBA>  (482) 
7

>  <molwt>  (482) 
440.23112212399997

>  <pubchem cid>  (482) 
None

>  <species>  (482) 
T. divaricata

>  <references>  (482) 
30445827

>  <activities>  (482) 
Cytotoxicity

$$$$

     RDKit          2D

 51 62  0  0  0  0  0  0  0  0999 V2000
   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    3.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8586   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321    0.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -6.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -6.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -7.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -8.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -9.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -7.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -5.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -4.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -4.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -6.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -8.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -7.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -8.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  5 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 25 29  1  1
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  0
 38 43  1  0
 34 44  1  0
 44 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 12  3  1  0
 27  3  1  0
  4 24  1  6
 15  5  1  0
 14 21  1  0
 26 28  1  6
 29 51  1  0
 49 31  2  0
 32 42  1  1
 46 32  1  0
 33 40  1  1
 37 43  1  1
M  END
>  <canonical_smiles>  (483) 
C(C)[C@@]12[C@]3([C@@]4(C(=C(C(OC)=O)C1)NC=5C4=CC=C(OC)C5)CCN3[C@@H]([C@@]6([C@]2(O6)[H])[H])C=7C=C8[C@@]9%10[C@@]%11([C@@](CC)([C@]%12([C@@](CN%11CC9)(O%12)[H])[H])CC[C@@]%10(N(C)C8=CC7)[H])[H])[H]

>  <name>  (483) 
Taberyunine E

>  <InChI>  (483) 
InChI=1S/C42H50N4O5/c1-6-39-13-12-30-41(14-16-45(37(39)41)21-29-34(39)50-29)26-18-22(8-11-28(26)44(30)3)31-32-35(51-32)40(7-2)20-24(36(47)49-5)33-42(15-17-46(31)38(40)42)25-10-9-23(48-4)19-27(25)43-33/h8-11,18-19,29-32,34-35,37-38,43H,6-7,12-17,20-21H2,1-5H3/t29-,30+,31-,32-,34-,35-,37+,38+,39-,40-,41+,42+/m1/s1

>  <rotatable bonds>  (483) 
5

>  <HBD>  (483) 
1

>  <HBA>  (483) 
9

>  <molwt>  (483) 
690.3781207000001

>  <pubchem cid>  (483) 
None

>  <species>  (483) 
T. corymbosa;T. divaricata

>  <references>  (483) 
34500306;29758521

>  <activities>  (483) 
Cytotoxicity

$$$$

     RDKit          2D

 53 64  0  0  0  0  0  0  0  0999 V2000
  -11.1137    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321    0.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8586   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    3.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -7.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -8.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -6.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -6.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -7.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -7.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -5.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -4.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -4.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -8.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -9.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -8.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119    3.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017    4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  1
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 34 42  1  6
 42 43  1  0
 34 44  1  0
 44 45  1  0
 28 46  1  0
 46 47  2  0
 24 48  1  0
 48 49  1  0
 49 50  1  6
  7 51  2  0
 51 52  1  0
 52 53  1  0
 51  3  1  0
 20  6  1  0
 20  9  1  0
 49 16  1  0
 19 23  1  6
 47 25  1  0
 31 45  1  6
 46 32  1  0
 32 41  1  1
 33 39  1  1
 38 37  1  1
 48 50  1  6
M  END
>  <canonical_smiles>  (484) 
COC1=CC=C2C(NC3=C(C(OC)=O)C[C@@]4(CC)[C@H]5[C@]32CCN5[C@@](C6=CC=C(N(C)[C@]7([H])[C@@]89[C@@H]%10[C@](C[C@H](O%11)[C@H]%11N%10CC9)(CC)CC7)C8=C6)([H])[C@@H]%12[C@H]4O%12)=C1OC

>  <name>  (484) 
Taberyunine F

>  <InChI>  (484) 
InChI=1S/C43H52N4O6/c1-7-40-14-13-29-42(15-18-47(38(40)42)36-28(21-40)52-36)25-19-22(9-11-26(25)45(29)3)31-33-35(53-33)41(8-2)20-23(37(48)51-6)34-43(16-17-46(31)39(41)43)24-10-12-27(49-4)32(50-5)30(24)44-34/h9-12,19,28-29,31,33,35-36,38-39,44H,7-8,13-18,20-21H2,1-6H3/t28-,29-,31+,33+,35+,36-,38-,39-,40+,41+,42-,43-/m0/s1

>  <rotatable bonds>  (484) 
6

>  <HBD>  (484) 
1

>  <HBA>  (484) 
10

>  <molwt>  (484) 
720.388685384

>  <pubchem cid>  (484) 
None

>  <species>  (484) 
T. corymbosa

>  <references>  (484) 
29758521

>  <activities>  (484) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.3432    3.2769   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571    2.0744    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    1.3796   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067    0.1097    0.8421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2890   -0.6156    0.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2232    0.1995    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -1.8837    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.7409    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -1.9415    1.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8893   -0.8082   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.5084    0.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3122    0.2946    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.0032   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.4567   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0692    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    0.7391   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.6645    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    1.4335    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    2.2482   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698    2.3048   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    1.5360   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.3562   -1.5835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -0.9311    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -2.0907    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.7941    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -2.7783    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -3.9701    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.0812   -2.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    1.8353   -0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 13 28  2  0
  3 29  2  0
 10  4  1  0
 26  9  1  0
 25 11  1  0
 22 14  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (485) 
COC([C@H]1[C@H](O)CC[C@]2([H])C1[C@]3(O)C(C4=C(C5=CC=CC=C5N4)CCN3C2=O)=O)=O

>  <name>  (485) 
Criofolinine

>  <InChI>  (485) 
InChI=1S/C21H22N2O6/c1-29-20(27)15-14(24)7-6-12-16(15)21(28)18(25)17-11(8-9-23(21)19(12)26)10-4-2-3-5-13(10)22-17/h2-5,12,14-16,22,24,28H,6-9H2,1H3/t12-,14-,15+,16?,21+/m1/s1

>  <rotatable bonds>  (485) 
1

>  <HBD>  (485) 
3

>  <HBA>  (485) 
6

>  <molwt>  (485) 
398.14778642399995

>  <pubchem cid>  (485) 
139044490

>  <species>  (485) 
T. corymbosa

>  <references>  (485) 
25454201

>  <activities>  (485) 
Cytotoxicity

$$$$

     RDKit          3D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.7085   -2.0378    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.7094   -0.6750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3527   -2.4879    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -2.0872   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -0.6654    0.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2594    0.1838   -0.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1648   -0.2348    0.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2347    0.6092   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    1.9309   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    2.3692    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    1.5500    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    3.6837    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.3483    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.3287   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.0102    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -1.4375   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  1
  5 14  1  6
 14 15  1  0
 14 16  1  0
  7  2  1  0
  6 11  1  1
M  END
>  <canonical_smiles>  (486) 
C[C@@H]1CC[C@H]([C@H]2[C@]1(CCC(=C2)C)O)C(C)C

>  <name>  (486) 
Cubenol

>  <InChI>  (486) 
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1

>  <rotatable bonds>  (486) 
1

>  <HBD>  (486) 
1

>  <HBA>  (486) 
1

>  <molwt>  (486) 
222.198365452

>  <pubchem cid>  (486) 
11770062

>  <species>  (486) 
T. catharinensis

>  <references>  (486) 
22273350

>  <activities>  (486) 
Antioxidant

$$$$

     RDKit          3D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.5287    2.3153   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.4582    0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8927    0.3994   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.8959    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -0.6172    1.3788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8071    0.4809    0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2927    1.0469    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.5637    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.9552    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.2884   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    2.0306    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -0.5004   -0.4087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4978    0.0076   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -1.6089    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -1.8431    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -3.1945    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.8862   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 12 17  1  6
  6  2  1  0
 15  5  1  0
 13  6  1  0
M  END
>  <canonical_smiles>  (487) 
C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O

>  <name>  (487) 
Curcumenol

>  <InChI>  (487) 
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1

>  <rotatable bonds>  (487) 
0

>  <HBD>  (487) 
1

>  <HBA>  (487) 
2

>  <molwt>  (487) 
234.161979944

>  <pubchem cid>  (487) 
167812

>  <species>  (487) 
T. catharinensis

>  <references>  (487) 
22273350

>  <activities>  (487) 
Antioxidant

$$$$

     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.5894   -2.0897   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -1.1995   -2.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2320    0.3113   -1.8990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4670    0.2806   -3.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.2308   -3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    0.4922   -1.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0406    1.9813   -2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.0081   -0.9292 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9572   -1.2324   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    1.0897    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.6751    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    0.6232    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5018    0.2377   -1.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3882   -1.3630   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -1.8026    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.5288    0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4649    0.5275    0.9170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4037    1.5912    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    1.4850    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871    0.1025    0.8521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2948   -0.0201    2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -0.9053    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -0.4442    2.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -2.2705    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.0119    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.5543   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -0.8392   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -0.0004    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.7736    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    1.7721    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -0.1117    1.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    1.4909   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 22 24  1  0
 17 25  1  0
  2 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  8  3  1  0
 13  6  1  0
 17 12  1  0
 25 12  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (488) 
C[C@@H]([C@H]1CC[C@]2(C)[C@]1(C)CC[C@]34[C@@H]2CC[C@@H]5[C@@]3(CC[C@H](O)C5(C)C)C4)C/C=C/C(C)(O)C

>  <name>  (488) 
Cycloart-23Z-en-3β,25-diol

>  <InChI>  (488) 
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23-,24+,27-,28+,29-,30+/m1/s1

>  <rotatable bonds>  (488) 
4

>  <HBD>  (488) 
2

>  <HBA>  (488) 
2

>  <molwt>  (488) 
442.38108084

>  <pubchem cid>  (488) 
None

>  <species>  (488) 
T. bufalina

>  <references>  (488) 
30411487

>  <activities>  (488) 
Cytotoxicity

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13  3  1  0
M  END
>  <canonical_smiles>  (489) 
CO[C@@H]1[C@@H](O)C(O)[C@@H](O)[C@H](OC)C1O

>  <name>  (489) 
Dambonitol

>  <InChI>  (489) 
InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3?,4-,5+,6?,7+,8-

>  <rotatable bonds>  (489) 
2

>  <HBD>  (489) 
4

>  <HBA>  (489) 
6

>  <molwt>  (489) 
208.094688232

>  <pubchem cid>  (489) 
21627888

>  <species>  (489) 
T. inconspicua

>  <references>  (489) 
35052998

>  <activities>  (489) 
Antimicrobial

$$$$

     RDKit          2D

 27 32  0  0  0  0  0  0  0  0999 V2000
   -0.5864  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -6.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097   -6.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -8.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -7.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8  3  1  0
 14  5  1  1
  6 19  1  1
 17  9  1  0
 23 18  1  0
 27 22  1  0
M  END
>  <canonical_smiles>  (490) 
C/C=C1C[N@@]2[C@H]3C[C@@H]/1[C@@]4(C(OC)=O)[C@@H]2[C@H](OC4)C5=C3N(C)C6=C5C=CC=C6

>  <name>  (490) 
Dehydrovoachalotine

>  <InChI>  (490) 
InChI=1S/C22H24N2O3/c1-4-12-10-24-16-9-14(12)22(21(25)26-3)11-27-19(20(22)24)17-13-7-5-6-8-15(13)23(2)18(16)17/h4-8,14,16,19-20H,9-11H2,1-3H3/b12-4-/t14-,16-,19+,20-,22+/m0/s1

>  <rotatable bonds>  (490) 
1

>  <HBD>  (490) 
0

>  <HBA>  (490) 
5

>  <molwt>  (490) 
364.178692628

>  <pubchem cid>  (490) 
101289798

>  <species>  (490) 
T. laeta

>  <references>  (490) 
18797794

>  <activities>  (490) 
Acetylbutyrylcholinesterase inhibitory

$$$$

     RDKit          3D

 34 39  0  0  0  0  0  0  0  0999 V2000
    0.5874   -4.5501    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -3.9186    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -2.6752   -0.7850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2591   -2.2358   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -1.7031    0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -1.9492    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -0.6858    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    0.3500    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    1.0688    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    1.9922    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    2.1925   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.4491   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    0.5910    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.3692    1.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8041   -0.3427   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -1.6373    0.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3473   -1.3191   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.3328    0.7586 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2132    0.0794    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -0.5560    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -1.8959    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -2.4053    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -1.4830    1.6936 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    0.2236   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334    0.0720   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    1.0529   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    2.1930   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    2.3533   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.3747   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.2484   -0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    3.1274   -1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    3.4407   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2434    2.7291   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    2.5208    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  6
 18 17  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 10 33  1  0
 33 34  1  0
 16  3  1  0
 14  5  1  0
 13  8  1  0
 23 18  1  0
 30 19  1  0
 29 24  1  0
M  END
>  <canonical_smiles>  (491) 
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC

>  <name>  (491) 
Deoxytubulosine

>  <InChI>  (491) 
InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1

>  <rotatable bonds>  (491) 
5

>  <HBD>  (491) 
2

>  <HBA>  (491) 
4

>  <molwt>  (491) 
459.288577424

>  <pubchem cid>  (491) 
165003

>  <species>  (491) 
T. bufalina;T. divaricata

>  <references>  (491) 
30169038;35074605

>  <activities>  (491) 
Antimicrobial;Antiproliferative;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.9369    2.0578    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    0.6092    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.6833   -1.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9018   -0.8659   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -1.5279   -1.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -2.2003   -2.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.6749   -1.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5273   -1.3914   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.1553    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.1979    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    1.7059    0.5029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.7513    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    0.7136    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -0.4424    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.6254    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -1.5867   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -0.4222    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    2.1420    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.0978    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    1.0912   -0.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9873    0.0297    0.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7380   -0.9698    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.7657    2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -1.6439    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.0998    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    3.2920    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 22 25  2  0
 18 26  2  0
 20  3  1  0
 21  7  1  0
 17  9  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (492) 
CC[C@@H]1CN(C)[C@]2([H])CC3=C(NC4=CC=CC=C34)C(C[C@@]1([H])[C@H]2C(OC)=O)=O

>  <name>  (492) 
Dregamine

>  <InChI>  (492) 
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19-/m1/s1

>  <rotatable bonds>  (492) 
2

>  <HBD>  (492) 
1

>  <HBA>  (492) 
4

>  <molwt>  (492) 
354.1943426919999

>  <pubchem cid>  (492) 
6711192

>  <species>  (492) 
T. corymbosa;T. divaricata;T. elegans;T. officinalis

>  <references>  (492) 
33189435;22313627;23872252;25687604;29758521;19525111;26169128;29233614;25333996;37764440

>  <activities>  (492) 
Antibacterial;Anticancer;Apoptosis;BCRP efflux;Caspase-3/7;Collateral sensitivity;Cytotoxicity;Inhibition of MRP1;Inhibitory;P-gp

$$$$

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.9332   -1.6373    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593   -0.6490    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -0.1027    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.8667   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    0.1829   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.9306   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -0.3194   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.7191   -2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    1.2420   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    2.2654   -2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    2.8583   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    3.5387   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    2.5642    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    1.6150    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    0.8454   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -0.1065   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999    0.5693   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -0.4974   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -1.5388    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360   -0.9846    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -1.7444    2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.1037    3.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -2.1716    4.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    0.2587    1.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  2  0
M  END
>  <canonical_smiles>  (493) 
CCCCCCCCCCCCCCCCCCCC(OCC)=O

>  <name>  (493) 
Eicosanoic acid ethyl ester

>  <InChI>  (493) 
InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h3-21H2,1-2H3

>  <rotatable bonds>  (493) 
19

>  <HBD>  (493) 
0

>  <HBA>  (493) 
2

>  <molwt>  (493) 
340.334130648

>  <pubchem cid>  (493) 
None

>  <species>  (493) 
T. catharinensis

>  <references>  (493) 
24660464

>  <activities>  (493) 
Antioxidant

$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.5181    0.8680    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.3707    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -0.2700    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -1.2655    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.8093   -0.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.0049   -1.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7769   -1.1530    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.1860    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.1612    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.8202    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.9573   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -0.2825   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.3858   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -1.1931   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    0.0553   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.1497   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.6618    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    0.7239    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.1016    0.6959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7248    0.6433   -0.9083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2383    0.4292   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.6855   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950   -0.7587   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    1.5090   -1.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    2.8793    0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -2.4887   -1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -3.1059   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 21 24  2  0
 17 25  2  0
  6 26  1  6
 26 27  1  0
 19  3  1  0
 20  5  1  0
 12  8  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (494) 
C/C=C1CN2[C@](CC3=C(NC4=C3C=CC=C4)C(C[C@@]/1([H])[C@]2([H])C(OC)=O)=O)([H])OC

>  <name>  (494) 
Eleganine A

>  <InChI>  (494) 
InChI=1S/C21H24N2O4/c1-4-12-11-23-18(26-2)10-15-13-7-5-6-8-16(13)22-19(15)17(24)9-14(12)20(23)21(25)27-3/h4-8,14,18,20,22H,9-11H2,1-3H3/b12-4-/t14-,18-,20-/m1/s1

>  <rotatable bonds>  (494) 
2

>  <HBD>  (494) 
1

>  <HBA>  (494) 
5

>  <molwt>  (494) 
368.1736072479999

>  <pubchem cid>  (494) 
None

>  <species>  (494) 
T. elegans

>  <references>  (494) 
19525111

>  <activities>  (494) 
Apoptosis

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
    9.5729    1.1508    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.0334    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399    0.5750    0.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1151    1.8934   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    2.2348   -0.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289    1.3910    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.0451    0.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1787   -0.4925    0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    0.1396   -1.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    1.2402   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -1.0063   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.8874   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -0.3679   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -0.0156   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.4025    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    0.3185   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    0.6427   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    0.4888   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    0.0017   -2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -0.3332   -2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -0.1604   -1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.1710   -3.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.6430   -4.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    0.8598   -0.9334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2811    1.0207    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    1.9722    1.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4207    1.0230    2.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6597   -0.3574    2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.2396    1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012    1.0156    0.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2523    2.1068    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    3.3441    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    4.2189    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    3.7157    2.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570    4.9462    2.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    0.4077   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -0.6034   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -0.4812   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -1.6401   -1.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -2.5642   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -3.9537   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -4.6116   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -3.9079   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992   -2.5005   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -1.9438   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -0.8667    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    0.5881    3.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -0.2866    4.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -1.0280    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.9670    2.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -2.2934    1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -3.4536    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 24 18  1  1
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 30 36  1  6
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 29 46  1  0
 27 47  1  1
 47 48  1  0
  7 49  1  1
 49 50  2  0
 49 51  1  0
 51 52  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 21 13  1  0
 21 16  1  0
 38 24  1  0
 31 26  1  0
 45 37  1  0
 45 40  1  0
M  END
>  <canonical_smiles>  (495) 
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@@H]6C[C@@H]7[C@@H](CN([C@@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC

>  <name>  (495) 
Ervadivaricatine B

>  <InChI>  (495) 
InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25-,28-,31+,35-,37?,40+,43-/m1/s1

>  <rotatable bonds>  (495) 
6

>  <HBD>  (495) 
2

>  <HBA>  (495) 
7

>  <molwt>  (495) 
706.4094208280001

>  <pubchem cid>  (495) 
183141

>  <species>  (495) 
T. bufalina;T. divaricata;T. officinalis

>  <references>  (495) 
29689587;25687604;30445827;35074605

>  <activities>  (495) 
Acetylcholinesterase inhibitory;Antiinflammatory;Antimicrobial;Butyrylcholinesterase;Cytotoxicity;α-glucosidase inhibitory

$$$$

     RDKit          3D

 50 58  0  0  0  0  0  0  0  0999 V2000
    9.7660   -0.7069   -2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5888   -0.5609   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618    0.6775   -1.8289 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2847    0.3084   -3.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -0.7803   -3.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8923   -0.0536   -2.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.0010   -1.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4084    0.2359   -0.8255 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2574   -1.2205   -1.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -1.7320   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156   -1.7596   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -0.8535    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.0288    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    0.7572   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.3214   -0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    0.9120   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    1.1363    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.5558    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.3090    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.5454    1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.0453    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -0.9017    3.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.7786    4.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    0.9386    1.6507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8845    1.5199    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    1.5302    0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7318    3.0370    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    3.9988    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    5.4219    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    3.1495    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569    1.9794    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116    0.7109    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    1.1196   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    2.2261   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    2.7831   -1.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.0137   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -0.9383   -1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.2050   -1.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.3778   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -0.1156    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.7430    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.4742    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.5279    1.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -2.5643    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -3.9140    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -4.8499    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -4.3809    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701   -3.0420    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -2.1129    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2781    2.1248    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 24 18  1  6
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 32 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 31 50  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  1
 21 13  1  0
 21 16  1  0
 42 24  1  0
 33 26  1  0
 49 41  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (496) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@H]7/C(=C/C)/CN(C(C7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C

>  <name>  (496) 
Ervatensine A

>  <InChI>  (496) 
InChI=1S/C42H52N4O4/c1-6-24-14-23-15-32-38-27(12-13-46(20-23)40(24)32)28-18-36(49-4)29(17-35(28)44-38)30-16-33-25(7-2)21-45(3)37(42(33,22-47)41(48)50-5)19-31-26-10-8-9-11-34(26)43-39(30)31/h7-11,17-18,23-24,30,32-33,37,40,43-44,47H,6,12-16,19-22H2,1-5H3/b25-7+/t23-,24+,30-,32+,33+,37?,40+,42?/m1/s1

>  <rotatable bonds>  (496) 
5

>  <HBD>  (496) 
3

>  <HBA>  (496) 
6

>  <molwt>  (496) 
676.3988561439999

>  <pubchem cid>  (496) 
122397671

>  <species>  (496) 
T. corymbosa

>  <references>  (496) 
25919190

>  <activities>  (496) 
Growth inhibitory

$$$$

     RDKit          3D

 48 56  0  0  0  0  0  0  0  0999 V2000
    8.1927   -2.8456    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -1.7660    1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -2.0682    2.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7796   -0.9284    3.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424    0.5663    3.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0816    0.6382    2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -0.8322    2.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6747   -1.4578    1.5775 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4031   -0.2255    1.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    0.4572    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    0.1427   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.1148   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    0.3410    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -0.4428    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -0.9291    1.5964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -0.4374    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -0.5540    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.0914   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    0.9040   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.0127   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.3797   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656    1.5478   -2.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    2.3772   -3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -0.0340   -1.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2420   -0.8402   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -2.0475   -0.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6301   -2.6359    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -3.9171    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -4.6476    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -1.8640    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -0.4527    1.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.2785   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -1.1886   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -0.4366   -2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -2.1320   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202   -2.8179   -2.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -2.9876   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3557   -3.8266   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.1859   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    1.7829   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    1.3806   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    2.3572   -0.9283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    3.4372   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    4.7495   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    5.6833    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    5.3010    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    4.0084    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    3.1346   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 24 18  1  1
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 32 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 21 13  1  0
 21 16  1  0
 41 24  1  0
 33 26  1  0
 48 40  1  0
 48 43  1  0
M  END
>  <canonical_smiles>  (497) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@H]7/C(=C/C)/CNC(C7(C)C(=O)OC)CC8=C6NC9=CC=CC=C89

>  <name>  (497) 
Ervatensine B

>  <InChI>  (497) 
InChI=1S/C41H50N4O3/c1-6-23-14-22-15-31-37-26(12-13-45(21-22)39(23)31)27-18-35(47-4)28(17-34(27)44-37)29-16-32-24(7-2)20-42-36(41(32,3)40(46)48-5)19-30-25-10-8-9-11-33(25)43-38(29)30/h7-11,17-18,22-23,29,31-32,36,39,42-44H,6,12-16,19-21H2,1-5H3/b24-7+/t22-,23+,29-,31+,32+,36?,39+,41?/m1/s1

>  <rotatable bonds>  (497) 
4

>  <HBD>  (497) 
3

>  <HBA>  (497) 
5

>  <molwt>  (497) 
646.38829146

>  <pubchem cid>  (497) 
122397672

>  <species>  (497) 
T. corymbosa

>  <references>  (497) 
25919190

>  <activities>  (497) 
Growth inhibitory

$$$$

     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (498) 
C[C@@H]([C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O

>  <name>  (498) 
Heyneanine

>  <InChI>  (498) 
InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12-,15-,16-,19-/m0/s1

>  <rotatable bonds>  (498) 
1

>  <HBD>  (498) 
2

>  <HBA>  (498) 
2

>  <molwt>  (498) 
296.18886338799996

>  <pubchem cid>  (498) 
44566753

>  <species>  (498) 
T. heyneana;T. divaricata;T. corymbosa;T. penduliflora;T. laeta;T. catharinensis;T. albiflora;T. calcarea;T. officinalis;T. bufalina

>  <references>  (498) 
31302343;32356659;25687604;12713407;24773071;23569415;10763593;11509989;17401820;29754315;18797794;17191876

>  <activities>  (498) 
Acetylbutyrylcholinesterase inhibitory;Antitumor;Apoptotic;Cidal;Cytotoxicity;Estrogenic;Genotoxicity;Growth inhibitory;Inhibitory;Lysosomal acidification;Uterotrophic

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  6
  7 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  2 27  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (499) 
C[C@@H]([C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=CC=CC=C54)O)C(=O)OC)O

>  <name>  (499) 
Heyneanine hydroxyindolenine

>  <InChI>  (499) 
InChI=1S/C21H26N2O4/c1-12(24)14-9-13-10-20(19(25)27-2)17(14)23(11-13)8-7-21(26)15-5-3-4-6-16(15)22-18(20)21/h3-6,12-14,17,24,26H,7-11H2,1-2H3/t12-,13-,14+,17-,20-,21+/m0/s1

>  <rotatable bonds>  (499) 
2

>  <HBD>  (499) 
2

>  <HBA>  (499) 
6

>  <molwt>  (499) 
370.1892573119999

>  <pubchem cid>  (499) 
157416

>  <species>  (499) 
T. bufalina;T. corymbosa

>  <references>  (499) 
31302343;32356659

>  <activities>  (499) 
Cytotoxicity;Inhibitory;Lysosomal acidification

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.4429    3.8494    0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    2.9972    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    3.4849    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    4.8639    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    1.5859    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.6641    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.6798   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3851   -1.0369   -1.1169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2161    0.4323   -1.2339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7150   -0.1081   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -0.4421    0.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4991    0.9060    0.8985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3895    0.1984    2.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.7882    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -1.3689    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -1.1910    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.8427   -0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -2.5983    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -1.3867    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    0.9459    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7839   -0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.4957   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.3858   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -2.6811   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -3.1214   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -2.2322   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -0.9295   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 11 15  1  6
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20  5  1  0
 23  7  1  0
  7 19  1  1
  8 17  1  1
 27 22  1  0
M  END
>  <canonical_smiles>  (500) 
O=C(OC)C1=C([C@]23[C@@]4([H])[C@@](C[C@]([C@@H](O)C)(O)CN4CC3)([H])C1)NC5=C2C=CC=C5

>  <name>  (500) 
Hydroxy-19 épi-20 pandoline

>  <InChI>  (500) 
InChI=1S/C21H26N2O4/c1-12(24)20(26)10-13-9-14(19(25)27-2)17-21(7-8-23(11-20)18(13)21)15-5-3-4-6-16(15)22-17/h3-6,12-13,18,22,24,26H,7-11H2,1-2H3/t12-,13-,18+,20-,21+/m0/s1

>  <rotatable bonds>  (500) 
2

>  <HBD>  (500) 
3

>  <HBA>  (500) 
6

>  <molwt>  (500) 
370.189257312

>  <pubchem cid>  (500) 
None

>  <species>  (500) 
T. albiflora

>  <references>  (500) 
17401839

>  <activities>  (500) 


$$$$

     RDKit          3D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.2661   -1.8466   -3.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -1.3111   -1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -1.8375   -0.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9726   -1.1795    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -0.6916    1.6389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7680   -1.5118    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.1650    0.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4647   -2.4899   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -2.5471   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -3.8104   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -3.5764    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -0.2190    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.5266    0.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092    0.5553    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.7085    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    1.8885    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    2.9736    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    2.7963    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.6391    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    1.1602   -0.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3630    0.9968   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    2.1181    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.7642   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    0.5846   -0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.6979    1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5908    1.7073    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    1.3437    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    1.7149   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    0.7244    1.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -0.6609   -0.9539 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 24  1  1
 30  3  1  0
 25  5  1  0
 30  7  1  0
 20 12  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (501) 
CC[C@@]1([H])C[C@]2([H])C[C@@]3(C(OC)=O)C4=NC5=CC=CC=C5[C@@]4(O)CCN([C@@H]2CC(C)=O)[C@]31[H]

>  <name>  (501) 
Hydroxy-3-(2-oxopropyl)coronaridineindolenine

>  <InChI>  (501) 
InChI=1S/C24H30N2O4/c1-4-15-12-16-13-23(22(28)30-3)20(15)26(19(16)11-14(2)27)10-9-24(29)17-7-5-6-8-18(17)25-21(23)24/h5-8,15-16,19-20,29H,4,9-13H2,1-3H3/t15-,16+,19+,20-,23-,24-/m0/s1

>  <rotatable bonds>  (501) 
4

>  <HBD>  (501) 
1

>  <HBA>  (501) 
6

>  <molwt>  (501) 
410.22055744

>  <pubchem cid>  (501) 
None

>  <species>  (501) 
T. divaricata

>  <references>  (501) 
30169038

>  <activities>  (501) 
Antiproliferative

$$$$

     RDKit          3D

 22 26  0  0  0  0  0  0  0  0999 V2000
    4.0318    0.5825    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    2.0205   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595    0.0171   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -0.1839   -0.7202 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6929    0.7433   -0.3233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7231    0.1448   -1.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6782    0.1715   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    0.8331    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    1.8088    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.0723    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    0.0730    0.9011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -1.1635    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.8911   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -1.4301   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -1.4762    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.4557    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -0.4541   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.6023   -1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -1.0387   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -0.6957    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    0.2157    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    0.7972    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  1  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15  4  1  0
  5 11  1  1
 14  6  1  0
 18  7  1  0
 16 22  1  0
M  END
>  <canonical_smiles>  (502) 
C(C)(O)[C@@H]1[C@]2([C@@]3(C4=C(CC[N@]2CC(C3)(C1)[H])C=5C(N4)=CC=CC5)[H])[H]

>  <name>  (502) 
Hydroxyibogamine

>  <InChI>  (502) 
InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11?,12?,15-,16+,19+/m1/s1

>  <rotatable bonds>  (502) 
1

>  <HBD>  (502) 
2

>  <HBA>  (502) 
2

>  <molwt>  (502) 
296.18886338799996

>  <pubchem cid>  (502) 
None

>  <species>  (502) 
T. heyneana

>  <references>  (502) 
11509989

>  <activities>  (502) 
Uterotrophic

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -4.9262    2.3553    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    0.9928   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    0.1263    0.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8424   -1.1917   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.9693   -0.1400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0734   -1.3289    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    0.1882    1.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4409    0.8673   -0.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9782    0.0637   -1.2043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.1278   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    0.8572   -2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.3555   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.5983   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.1296    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.5119    1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.4565    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.2648   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.4804   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -0.0122   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.7241    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.9282    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    0.2121   -1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637   -0.2408   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (503) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC

>  <name>  (503) 
Ibogaine

>  <InChI>  (503) 
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1

>  <rotatable bonds>  (503) 
2

>  <HBD>  (503) 
1

>  <HBA>  (503) 
2

>  <molwt>  (503) 
310.20451345199996

>  <pubchem cid>  (503) 
197060

>  <species>  (503) 
T. coronaria;T. citrifolia;T. corymbosa;T. divaricata;T. arborea;T. penduliflora;T. australis;T. alba

>  <references>  (503) 
31724098;32392600;32392600;26918761;34029654;27448833;27448833;9626931;15911323;23944995;29310671;17191876;37423501

>  <activities>  (503) 
Ambulatory;Antiaddictive;Anticholinesterase;Antidepressant;Antimycobacterial;Antinociceptive;Antituberculosis;Cidal;Cytotoxicity;Growth inhibitory;Inhibitory

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.1729   -0.9382   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -1.6062    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -2.4847    0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9328   -3.2006    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -2.2984    2.8276 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8463   -1.9555    2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -2.2031    0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3521   -1.2521    0.1649 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5357   -0.3920    1.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -0.8701    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    0.8720    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.9083    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    0.1337    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -1.1243    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -1.4165   -0.9080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -0.3279   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992   -0.0291   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.2141   -1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    2.2233   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    1.9411   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    0.6819   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    3.4555   -1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    4.4971   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    1.5117   -2.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    0.4980   -3.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 21 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (504) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC

>  <name>  (504) 
Ibogaline

>  <InChI>  (504) 
InChI=1S/C21H28N2O2/c1-4-13-7-12-8-16-20-14(5-6-23(11-12)21(13)16)15-9-18(24-2)19(25-3)10-17(15)22-20/h9-10,12-13,16,21-22H,4-8,11H2,1-3H3/t12-,13+,16+,21+/m1/s1

>  <rotatable bonds>  (504) 
3

>  <HBD>  (504) 
1

>  <HBA>  (504) 
3

>  <molwt>  (504) 
340.21507813599993

>  <pubchem cid>  (504) 
193302

>  <species>  (504) 
T. australis;T. chippii

>  <references>  (504) 
15911323;4031898

>  <activities>  (504) 
Anticholinesterase;Antimicrobial

$$$$

     RDKit          2D

 53 63  0  0  0  0  0  0  0  0999 V2000
  -11.1137    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321    0.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8586   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5838   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -7.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -8.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -6.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -7.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -6.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   -7.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -5.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -5.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -4.6297    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1135   -4.1389    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1863   -3.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -7.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -8.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -8.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 34 44  1  6
 44 45  1  0
 34 46  1  0
 46 47  1  0
 28 48  1  0
 48 49  2  0
 24 50  1  0
 50 51  1  0
 51 52  1  6
  7 53  2  0
 53  3  1  0
 20  6  1  0
 20  9  1  0
 51 16  1  0
 19 23  1  6
 49 25  1  0
 31 47  1  6
 48 32  1  0
 32 43  1  1
 33 40  1  1
 50 52  1  6
M  CHG  2  40   1  41  -1
M  END
>  <canonical_smiles>  (505) 
COC1=CC=C2C(NC3=C(C(OC)=O)C[C@@]4(CC)[C@H]5[C@]32CCN5[C@@](C6=CC=C(N(C)[C@]7([H])[C@@]89[C@@H]%10[C@]([C@H](O)[C@@H](O)C[N@+]%10([O-])CC9)(CC)CC7)C8=C6)([H])[C@@H]%11[C@H]4O%11)=C1

>  <name>  (505) 
Taberyunine G

>  <InChI>  (505) 
InChI=1S/C42H52N4O7/c1-6-39-13-12-30-41(15-17-46(50,38(39)41)21-29(47)34(39)48)26-18-22(8-11-28(26)44(30)3)31-32-35(53-32)40(7-2)20-24(36(49)52-5)33-42(14-16-45(31)37(40)42)25-10-9-23(51-4)19-27(25)43-33/h8-11,18-19,29-32,34-35,37-38,43,47-48H,6-7,12-17,20-21H2,1-5H3/t29-,30-,31+,32+,34+,35+,37-,38-,39+,40+,41-,42-,46+/m0/s1

>  <rotatable bonds>  (505) 
5

>  <HBD>  (505) 
3

>  <HBA>  (505) 
10

>  <molwt>  (505) 
724.383600004

>  <pubchem cid>  (505) 
None

>  <species>  (505) 
T. corymbosa

>  <references>  (505) 
29758521

>  <activities>  (505) 
Cytotoxicity

$$$$

     RDKit          3D

 53 61  0  0  0  0  0  0  0  0999 V2000
    5.8089    0.4579   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    1.6324   -2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    2.2813   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4113   -0.3374   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3486   -1.4851    0.2808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3794   -1.5172   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9584   -0.6005   -1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.9485    0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9808   -1.8531   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -1.6041    2.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1308   -3.0996    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -3.7525    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8295    0.8908    1.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7599    2.1328    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    3.1662    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -0.3126    2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -0.3842    1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8529   -1.3605    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -0.7303    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  5  1  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 18 16  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 31 34  2  0
 30 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  6
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 46 45  1  1
 46 47  1  0
 47 48  1  1
 48 49  1  0
 47 50  1  0
 51 50  1  1
 51 52  1  0
 51 53  1  0
 46  5  1  0
 52  5  1  0
  6 11  2  0
  9 17  1  0
 36 18  1  0
 23 19  1  0
 21 27  1  0
 41 29  1  0
 53 45  1  0
M  END
>  <canonical_smiles>  (506) 
C(OC)(=O)[C@]12C=3[C@@](O)(C=4C(N3)=CC(OC)=C(C4)[C@@H]5C6=C(C=7C(N6)=CC=CC7)C[C@]8([C@@H](C(OC)=O)[C@](C5)([C@H](CC)CN8C)[H])[H])CC[N@@]9[C@]1([C@@H](CC)C[C@@](C2)(C9)[H])[H]

>  <name>  (506) 
Taberyunine H

>  <InChI>  (506) 
InChI=1S/C43H54N4O6/c1-7-24-15-23-20-42(41(49)53-6)38(24)47(21-23)14-13-43(50)31-17-28(35(51-4)19-33(31)45-40(42)43)29-16-27-25(8-2)22-46(3)34(36(27)39(48)52-5)18-30-26-11-9-10-12-32(26)44-37(29)30/h9-12,17,19,23-25,27,29,34,36,38,44,50H,7-8,13-16,18,20-22H2,1-6H3/t23-,24-,25+,27+,29+,34-,36-,38-,42-,43-/m0/s1

>  <rotatable bonds>  (506) 
6

>  <HBD>  (506) 
2

>  <HBA>  (506) 
9

>  <molwt>  (506) 
722.404335448

>  <pubchem cid>  (506) 
None

>  <species>  (506) 
T. corymbosa

>  <references>  (506) 
29758521

>  <activities>  (506) 
Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.7786    3.8240   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    2.7132   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    1.4518   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    0.2387   -1.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2272   -0.0104   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    0.2711    0.4525 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4486    0.2816    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -0.8036    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -0.3840    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -1.0567    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -0.3812    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963    0.9983    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.6826    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    1.0219    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.4254    0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -2.1833    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -2.0771    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -1.2302    0.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -1.4988    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.9582   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -1.3444   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -2.3541   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838   -2.7190   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -0.7340   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    1.3176    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    2.5090    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  3 25  2  0
 25 26  1  0
 20  4  1  0
 18  6  1  0
 15  7  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (507) 
O=C/C([C@@]1([H])C[C@]2([H])C3=C(C4=CC=CC=C4N3)CCN2C=C1C(OC)=O)=C\C

>  <name>  (507) 
Isovallesiachotamine

>  <InChI>  (507) 
InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3+/t16-,19-/m1/s1

>  <rotatable bonds>  (507) 
3

>  <HBD>  (507) 
1

>  <HBA>  (507) 
4

>  <molwt>  (507) 
350.1630425639999

>  <pubchem cid>  (507) 
6442678

>  <species>  (507) 
T. bufalina;T. corymbosa;T. psorocarpa

>  <references>  (507) 
31302343;17405098;29758521

>  <activities>  (507) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -1.6772   -1.4992    2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -0.5600    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    0.6065    2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    0.7793    3.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.5733    0.4022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8882    0.7826   -0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3364    0.2937   -1.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -0.5769   -1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.0927   -2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.5610   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.7453   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -1.7355   -0.4851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6430   -0.8653    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    0.6730    0.7340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3812    1.1736   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    2.5800   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -0.3397    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    0.1431   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.2277   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    0.6348   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.6099   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    0.1648   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    0.1248    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4394   -0.3277    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.2422    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -0.2321    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -0.5652    0.8926 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 19 26  2  0
 26 27  1  0
 14  6  1  0
 12  8  1  0
 18 10  1  0
 27 17  1  0
 26 25  1  0
M  END
>  <canonical_smiles>  (508) 
O=C(OC)[C@]([C@H]1[N@@](C2)CC3)(C[C@@]2([H])C[C@@H]1CC)C4=C3C(C=CC(OC)=C5)=C5N4

>  <name>  (508) 
Isovoacangina

>  <InChI>  (508) 
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1

>  <rotatable bonds>  (508) 
3

>  <HBD>  (508) 
1

>  <HBA>  (508) 
4

>  <molwt>  (508) 
368.209992756

>  <pubchem cid>  (508) 
None

>  <species>  (508) 
T. crassa

>  <references>  (508) 
36675001

>  <activities>  (508) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -5.2857    1.9553    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    1.7535    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    0.3845    1.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9774    0.8659   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    0.8989   -0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8475    0.0194   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -0.3344   -0.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7871    0.5917    1.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6428    2.0509    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    2.3927   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    2.6072    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.2861    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.8635   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.2365   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -1.3346   -0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.9641   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.4093   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    1.0846   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    0.3693   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.9986   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -1.6587   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547   -1.6934   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787   -1.0204   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -1.6560    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -1.8100    1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -2.7736   -0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -4.0523   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  7 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (509) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC

>  <name>  (509) 
Isovoacangine

>  <InChI>  (509) 
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1

>  <rotatable bonds>  (509) 
3

>  <HBD>  (509) 
1

>  <HBA>  (509) 
4

>  <molwt>  (509) 
368.2099927559999

>  <pubchem cid>  (509) 
363281

>  <species>  (509) 
T. divaricata;T. corymbosa;T. chippii;T. laeta;T. calcarea;T. johnstonii;T. officinalis

>  <references>  (509) 
32356659;25687604;621649;12713407;23944995;24773071;29754315;29758521;26231157;18797794;4031898;30445827;17191876

>  <activities>  (509) 
Acetylbutyrylcholinesterase inhibitory;Anticancer;Antileukemic;Antimicrobial;Cidal;Cytotoxicity;Growth inhibitory;Inhibitory;Lysosomal acidification;Reproducible

$$$$

     RDKit          2D

 57 65  0  0  0  0  0  0  0  0999 V2000
    1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    5.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    5.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    4.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    3.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    7.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    7.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    4.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    5.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8825    4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3314    4.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    6.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812    3.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6418    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    6.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    7.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4072   -7.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  5  1  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 18 16  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 31 34  2  0
 30 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  6
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  6
 48 49  1  0
 47 50  1  0
 51 50  1  6
 51 52  1  0
 51 53  1  0
 53 54  1  1
 54 55  1  0
 55 56  1  0
 55 57  2  0
 46  5  1  0
 52  5  1  0
  6 11  2  0
  9 17  1  0
 36 18  1  0
 23 19  1  0
 21 27  1  0
 41 29  1  0
 53 45  1  0
M  END
>  <canonical_smiles>  (510) 
C(OC)(=O)[C@]12C=3[C@@](O)(C=4C(N3)=CC(OC)=C(C4)[C@@H]5C6=C(C=7C(N6)=CC=CC7)C[C@]8([C@@H](C(OC)=O)[C@](C5)([C@H](CC)CN8C)[H])[H])CC[N@@]9[C@]1([C@@H](CC)C[C@@](C2)([C@H]9CC(C)=O)[H])[H]

>  <name>  (510) 
Taberyunine I

>  <InChI>  (510) 
InChI=1S/C46H58N4O7/c1-8-25-17-27-22-45(44(53)57-7)41(25)50(36(27)16-24(3)51)15-14-46(54)33-19-30(38(55-5)21-35(33)48-43(45)46)31-18-29-26(9-2)23-49(4)37(39(29)42(52)56-6)20-32-28-12-10-11-13-34(28)47-40(31)32/h10-13,19,21,25-27,29,31,36-37,39,41,47,54H,8-9,14-18,20,22-23H2,1-7H3/t25-,26+,27-,29+,31+,36+,37-,39-,41-,45-,46-/m0/s1

>  <rotatable bonds>  (510) 
8

>  <HBD>  (510) 
2

>  <HBA>  (510) 
10

>  <molwt>  (510) 
778.430550196

>  <pubchem cid>  (510) 
None

>  <species>  (510) 
T. corymbosa

>  <references>  (510) 
29758521

>  <activities>  (510) 
Cytotoxicity

$$$$

     RDKit          2D

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 23 24  1  0
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 21 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  6
 30 31  1  0
 11 32  2  0
 32 33  1  0
 10 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  2  0
 40 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  6
 49 50  1  0
 50 51  1  0
 49 52  2  0
 40 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
  4  3  1  6
 45  4  1  0
 48  5  1  0
 36  8  1  0
 33  9  1  0
 27 15  1  0
 29 20  1  0
 32 21  1  0
 55 39  1  0
 48 42  1  0
 59 53  1  0
M  END
>  <canonical_smiles>  (511) 
C[C@H](O1)[C@]21[C@@]3([H])C[C@@H](C4=C5C(C(CCN([C@@]6(CC(C)=O)[H])[C@]7([H])[C@@]8(C(OC)=O)C[C@@]6([H])C[C@]7([H])CC)=C8N5)=CC=C4OC)C9=C(C[C@]%10([H])N(C)[C@H]2OC[C@@]%103C(OC)=O)C%11=C(N9)C=CC=C%11

>  <name>  (511) 
Taburnaemine A

>  <InChI>  (511) 
InChI=1S/C47H56N4O8/c1-8-25-18-26-21-45(43(53)56-6)40-29(15-16-51(41(25)45)33(26)17-23(2)52)28-13-14-34(55-5)37(39(28)49-40)31-19-35-46(44(54)57-7)22-58-42(47(35)24(3)59-47)50(4)36(46)20-30-27-11-9-10-12-32(27)48-38(30)31/h9-14,24-26,31,33,35-36,41-42,48-49H,8,15-22H2,1-7H3/t24-,25-,26+,31-,33+,35-,36-,41-,42-,45+,46-,47-/m0/s1

>  <rotatable bonds>  (511) 
7

>  <HBD>  (511) 
2

>  <HBA>  (511) 
10

>  <molwt>  (511) 
804.409814752

>  <pubchem cid>  (511) 
None

>  <species>  (511) 
T. corymbosa

>  <references>  (511) 
29319316

>  <activities>  (511) 
Antiproliferative

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -2.2625    0.4041   -0.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0884   -0.5342   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5565   -1.4299    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.1941    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
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 18 19  1  0
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 13 24  1  0
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 25 26  1  0
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 24  3  1  0
 23 12  1  0
 13 30  1  1
 22 14  1  0
M  END
>  <canonical_smiles>  (512) 
CC[C@]1(C=O)CC(C(OC)=O)=C2[C@]3(C4=CC(O)=C(OC)C=C4N2)C1N(C(C)=O)CC3

>  <name>  (512) 
Jerantiphylline A

>  <InChI>  (512) 
InChI=1S/C22H26N2O6/c1-5-21(11-25)10-13(19(28)30-4)18-22(6-7-24(12(2)26)20(21)22)14-8-16(27)17(29-3)9-15(14)23-18/h8-9,11,20,23,27H,5-7,10H2,1-4H3/t20?,21-,22+/m1/s1

>  <rotatable bonds>  (512) 
4

>  <HBD>  (512) 
2

>  <HBA>  (512) 
7

>  <molwt>  (512) 
414.17908655200006

>  <pubchem cid>  (512) 
102508393

>  <species>  (512) 
T. corymbose

>  <references>  (512) 
19217125

>  <activities>  (512) 
Biological

$$$$

     RDKit          3D

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   -2.5398    0.3917    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -0.2135   -0.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3958   -0.9627   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -2.2171   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -2.9773   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -4.2366   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.0328   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.8452   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -0.8760   -0.9520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1798   -2.3279   -0.4744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -2.6827    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -1.4607    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 24  1  6
 24 25  1  0
 19 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 10  5  2  0
 12  6  1  0
 26 11  1  0
 11 29  1  1
 27 22  1  0
M  END
>  <canonical_smiles>  (513) 
COC(C=C1N2)=C(O)C=C1[C@@]34C2=C(C(OC)=O)C[C@@](C=CC5=O)(CC)[C@]3([H])N5CC4

>  <name>  (513) 
Jerantiphylline B

>  <InChI>  (513) 
InChI=1S/C22H24N2O5/c1-4-21-6-5-17(26)24-8-7-22(20(21)24)13-9-15(25)16(28-2)10-14(13)23-18(22)12(11-21)19(27)29-3/h5-6,9-10,20,23,25H,4,7-8,11H2,1-3H3/t20-,21-,22-/m0/s1

>  <rotatable bonds>  (513) 
3

>  <HBD>  (513) 
2

>  <HBA>  (513) 
6

>  <molwt>  (513) 
396.16852186799997

>  <pubchem cid>  (513) 
102508394

>  <species>  (513) 
T. corymbosa;T. corymbose

>  <references>  (513) 
19217125;19217125;18778099

>  <activities>  (513) 
Biological;Cytotoxicity

$$$$

     RDKit          3D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.6268    0.7909   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    0.8322   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -0.0144   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -0.8837    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.9103    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.0656   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -0.1050    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.9830    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.0355    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -1.8255    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -0.1707    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.1971    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    0.6581   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    1.5376   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    1.5444   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    0.7039   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674    0.6811   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206    2.3857   -1.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -1.0723    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -1.8217    1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870   -0.0490   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
  3 21  1  0
  6  1  1  0
 17  7  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (514) 
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

>  <name>  (514) 
Kaempferol

>  <InChI>  (514) 
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

>  <rotatable bonds>  (514) 
1

>  <HBD>  (514) 
4

>  <HBA>  (514) 
6

>  <molwt>  (514) 
286.04773803999996

>  <pubchem cid>  (514) 
5280863

>  <species>  (514) 
T. catharinensis;T. pandacaqui

>  <references>  (514) 
https://doi.org/10.1177/1934578X20911488;https://doi.org/10.1016/j.jab.2014.01.004

>  <activities>  (514) 
Acetylcholinesterase inhibitory;Antiherpes;Antiherpetic;Antimicrobial;Antimycobacterial;Antiviral;Cytotoxicity

$$$$

     RDKit          2D

 51 58  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367   -2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2184   -1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9818    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5919   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7102   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3203   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8121   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6938   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0837   -0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1855   -2.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0672   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4571    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3388    1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8306    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4407    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5590   -1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9325   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7123    2.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7287    3.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9653    0.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4386   -4.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0487   -5.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5405   -5.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1506   -7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689   -8.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7772   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1671   -6.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8955   -9.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8790   -9.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6424   -7.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4222   -4.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285   -2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  6
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 29 33  1  6
 28 34  1  1
 27 35  1  1
 21 36  1  6
 37 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  6
 40 44  1  6
 39 45  1  6
 38 46  1  1
 20 47  1  6
 12 48  1  6
  6 49  1  1
  5 50  1  0
 50 51  1  0
 51  2  1  0
  9  5  1  0
 12  7  1  0
 16 11  1  0
 20 15  1  0
 24 19  1  0
 31 26  1  0
 42 37  1  0
M  END
>  <canonical_smiles>  (515) 
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O)C)C)C)OC1

>  <name>  (515) 
Lirioresinol B

>  <InChI>  (515) 
InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19-,20+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+/m0/s1

>  <rotatable bonds>  (515) 
4

>  <HBD>  (515) 
6

>  <HBA>  (515) 
12

>  <molwt>  (515) 
722.4241274240001

>  <pubchem cid>  (515) 
11604108

>  <species>  (515) 
T. bufalina

>  <references>  (515) 
30411487

>  <activities>  (515) 
Cytotoxicity

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -5.4451    0.0922    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    0.7349    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.3357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    0.9762   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    0.6342   -0.7733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.9544    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7123   -0.6122    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.0503    0.4559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3699   -1.7654   -0.9117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0234   -0.6826   -1.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1584   -1.2453    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.1565    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9517    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    1.9178    0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.4181    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    0.1162    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.7165   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376   -0.2048    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    1.0981    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.9110    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661   -1.0481   -0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178   -0.7003   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.2076   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -1.7510   -3.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
  9 23  1  6
 23 24  1  0
  8  3  1  0
 10  5  1  0
  6 13  1  6
 16 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (516) 
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)OC)CO

>  <name>  (516) 
Lochnerine

>  <InChI>  (516) 
InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-14-6-12(24-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t13-,16+,18-,19-/m0/s1

>  <rotatable bonds>  (516) 
2

>  <HBD>  (516) 
2

>  <HBA>  (516) 
3

>  <molwt>  (516) 
324.18377800799993

>  <pubchem cid>  (516) 
6436184

>  <species>  (516) 
T. bufalina;T. dichotoma

>  <references>  (516) 
31302343;22350216

>  <activities>  (516) 
Inhibitory;Vasorelaxant

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.4418   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  7 14  1  1
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 21 22  1  0
 18 23  1  1
 17 24  1  6
 16 25  1  1
  3 26  1  1
  6  2  1  0
 10  5  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (517) 
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

>  <name>  (517) 
Loganic acid

>  <InChI>  (517) 
InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1

>  <rotatable bonds>  (517) 
4

>  <HBD>  (517) 
6

>  <HBA>  (517) 
9

>  <molwt>  (517) 
376.13694696799985

>  <pubchem cid>  (517) 
89640

>  <species>  (517) 
T. divaricata

>  <references>  (517) 
37764440

>  <activities>  (517) 
Cytotoxicity

$$$$

     RDKit          2D

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  9 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 32 33  2  0
 32 34  1  0
 34 35  1  0
 29 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
  8  3  1  0
 37 26  1  0
 46 41  1  0
 14  3  1  0
 47 29  1  0
 25  5  1  1
 36 40  1  1
 22  6  1  0
  7 11  1  1
 15 13  1  0
 21 16  1  0
 38 23  1  0
 31 26  1  0
M  END
>  <canonical_smiles>  (518) 
CC[C@]12CC3=C4[C@@]5([C@H]1N(CC5)C[C@H]6[C@@H]2O6)C7=CC=CC=C7N4[C@@H]8C[C@@H]3C91CCC2([C@@H](C9)C(=O)OC)[C@@]3([C@H]1N8CC3)C1=CC=CC=C1N2

>  <name>  (518) 
Meloyine

>  <InChI>  (518) 
InChI=1S/C40H44N4O3/c1-3-36-19-22-25-18-30(44-28-11-7-5-9-24(28)38(31(22)44)14-16-42(34(36)38)21-29-32(36)47-29)43-17-15-39-23-8-4-6-10-27(23)41-40(39)13-12-37(25,35(39)43)20-26(40)33(45)46-2/h4-11,25-26,29-30,32,34-35,41H,3,12-21H2,1-2H3/t25-,26-,29-,30+,32-,34-,35-,36+,37?,38-,39+,40?/m0/s1

>  <rotatable bonds>  (518) 
2

>  <HBD>  (518) 
1

>  <HBA>  (518) 
7

>  <molwt>  (518) 
628.341341268

>  <pubchem cid>  (518) 
102342397

>  <species>  (518) 
T. bufalina

>  <references>  (518) 
31302343

>  <activities>  (518) 
Inhibitory

$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    4.4366   -0.2871   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.4437   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.0598   -1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    2.1380   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
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  5 22  1  0
  8  3  1  0
 14  7  1  0
 21 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (519) 
C/C=C\1/CN(C[C@@H]2[C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C

>  <name>  (519) 
Methuenine

>  <InChI>  (519) 
InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15+/m1/s1

>  <rotatable bonds>  (519) 
0

>  <HBD>  (519) 
1

>  <HBA>  (519) 
2

>  <molwt>  (519) 
294.173213324

>  <pubchem cid>  (519) 
6441095

>  <species>  (519) 
T. divaricata

>  <references>  (519) 
17191876

>  <activities>  (519) 
Cytotoxicity

$$$$

     RDKit          2D

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 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 32 40  1  6
 40 41  1  0
 32 42  1  0
 42 43  1  0
 26 44  1  0
 44 45  2  0
 21 46  1  0
 46 47  2  0
  8  3  1  0
 14  3  1  0
 19  7  1  0
  7 11  1  6
 15 13  1  0
 47 18  1  0
 45 23  1  0
 30 25  1  0
 29 43  1  6
 30 39  1  1
 31 37  1  1
 33 35  1  1
M  END
>  <canonical_smiles>  (520) 
CC[C@]12CC[C@]([C@@]34[C@@]1([H])N(CC4)C[C@@H]5[C@H]2O5)([H])N(C)C6=C3C=C(CC7=CC8=C(N(C)[C@]9([H])[C@@]8%10[C@]%11([H])[C@]([C@H]%12[C@H](O%12)CN%11CC%10)(CC)CC9)C=C7)C=C6

>  <name>  (520) 
Methylenebismehranine

>  <InChI>  (520) 
InChI=1S/C41H52N4O2/c1-5-38-13-11-32-40(15-17-44(36(38)40)22-30-34(38)46-30)26-20-24(7-9-28(26)42(32)3)19-25-8-10-29-27(21-25)41-16-18-45-23-31-35(47-31)39(6-2,37(41)45)14-12-33(41)43(29)4/h7-10,20-21,30-37H,5-6,11-19,22-23H2,1-4H3/t30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+/m1/s1

>  <rotatable bonds>  (520) 
4

>  <HBD>  (520) 
0

>  <HBA>  (520) 
6

>  <molwt>  (520) 
632.4090269039999

>  <pubchem cid>  (520) 
100927795

>  <species>  (520) 
T. bovina

>  <references>  (520) 
11711104

>  <activities>  (520) 


$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.3255   -0.8459   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -1.5804   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.2892    0.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.3756    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -0.3195    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -0.4607    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -1.7020    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -1.9192   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.8901   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.1384   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    0.7197   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2883    1.8460   -0.9936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0500    3.0481   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    2.0686   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.0239    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.2488    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    2.5422    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    3.6183    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    3.3487   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -2.7935    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -2.6427    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -3.7841    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 21  4  1  0
 15  5  1  0
 11  6  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (521) 
CCOC1=C2C3=C(CCC[C@@H]3[C@@H](O)C4=C2C=CC=C4)C=C1C

>  <name>  (521) 
N-Oxyoliveroline

>  <InChI>  (521) 
InChI=1S/C20H22O2/c1-3-22-20-12(2)11-13-7-6-10-16-17(13)18(20)14-8-4-5-9-15(14)19(16)21/h4-5,8-9,11,16,19,21H,3,6-7,10H2,1-2H3/t16-,19-/m0/s1

>  <rotatable bonds>  (521) 
2

>  <HBD>  (521) 
1

>  <HBA>  (521) 
2

>  <molwt>  (521) 
294.161979944

>  <pubchem cid>  (521) 
None

>  <species>  (521) 
T. bufalina

>  <references>  (521) 
31302343

>  <activities>  (521) 
Inhibitory

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.1460    2.2477    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    2.9123    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    2.3086    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    3.1031    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    3.0581    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.8029    1.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6193    0.0819    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -1.0366    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -0.4804    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -1.2681    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -0.7037    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -2.5173    0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.8213   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6814   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    2.4075   -2.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    0.7444   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    0.8044    1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    1.6585    1.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    1.2004    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.2081   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -0.7180   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -2.0383   -0.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -2.3994   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -1.2592   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -1.3229   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -2.5415   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -3.6871   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -3.6519   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  3  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 18  5  1  0
 21  7  1  0
 24 20  1  0
 28 23  1  0
M  END
>  <canonical_smiles>  (522) 
C/C=C(CC1)\[C@](C2(COC(C)=O)C(OC)=O)([H])CN1CC3=C2NC4=C3C=CC=C4

>  <name>  (522) 
O-Acetylvallesamine

>  <InChI>  (522) 
InChI=1S/C22H26N2O4/c1-4-15-9-10-24-11-17-16-7-5-6-8-19(16)23-20(17)22(18(15)12-24,21(26)27-3)13-28-14(2)25/h4-8,18,23H,9-13H2,1-3H3/b15-4-/t18-,22?/m0/s1

>  <rotatable bonds>  (522) 
3

>  <HBD>  (522) 
1

>  <HBA>  (522) 
5

>  <molwt>  (522) 
382.189257312

>  <pubchem cid>  (522) 
101287841

>  <species>  (522) 
T. bufalina;T. dichotoma;T. divaricata;T. elegans

>  <references>  (522) 
31302343;17262332;6484030;24196295;17191876

>  <activities>  (522) 
Convulsive;Cytotoxicity;Inhibitory;Spasmolytic

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.3882    4.0583    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    2.8780   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    1.8732   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    1.7728    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.1805    0.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.3824    1.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598   -0.9116   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -0.2928   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    1.0829   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.5336   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    0.7355   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.5445   -1.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4090   -0.4883    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.8391   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -2.5887    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.4041   -1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -3.7486   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.5249   -0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    0.5067    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    0.3991    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.8583    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -2.0039    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -1.9184    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.6539    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  3  1  0
 10  5  1  0
 13  6  1  0
 24  8  1  0
 24 19  1  0
M  END
>  <canonical_smiles>  (523) 
C/C=C/1\CN2[C@@H]3CC4=C(C2C[C@H]1C3C(=O)OC)NC5=CC=CC=C45

>  <name>  (523) 
Pericyclivine

>  <InChI>  (523) 
InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3+/t13-,16-,17?,18?/m1/s1

>  <rotatable bonds>  (523) 
1

>  <HBD>  (523) 
1

>  <HBA>  (523) 
3

>  <molwt>  (523) 
322.168127944

>  <pubchem cid>  (523) 
11969544

>  <species>  (523) 
T. alba;T. arborea;T. chippii;T. divaricata;T. holstii;T. johnstonii;T. laeta

>  <references>  (523) 
27448833;27448833;561182;621649;17265301;18797794;4031898;17191876

>  <activities>  (523) 
Acetylbutyrylcholinesterase inhibitory;Antiaddictive;Anticancer;Antileukemic;Antimicrobial;Cytotoxicity;Inhibitory;Reproducible

$$$$

     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.3439    1.5147   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.2232    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -0.0960    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -1.3447    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.9882    1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.8473    1.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7229   -1.3243    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    0.0118    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    1.3150   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    2.0634   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    3.2966   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.7649   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    0.7569    0.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9493   -0.2027   -0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7019   -1.2949   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -1.5688   -1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -2.0630   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -3.0062   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    2.0018   -0.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    1.1708    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    1.3868    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.3386    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.9136    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -1.0976    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -0.0970    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13  3  1  0
 14  6  1  0
 25  8  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (524) 
C/C=C\1/CN[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34

>  <name>  (524) 
Perivine

>  <InChI>  (524) 
InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1

>  <rotatable bonds>  (524) 
1

>  <HBD>  (524) 
2

>  <HBA>  (524) 
4

>  <molwt>  (524) 
338.163042564

>  <pubchem cid>  (524) 
6473766

>  <species>  (524) 
T. dichotoma;T. divaricata;T. elegans;T. holstii;T. johnstonii

>  <references>  (524) 
561182;621649;17262332;17265301;17405059;17404903

>  <activities>  (524) 
Anticancer;Antileukemic;Cytotoxicity;Inhibitory;Reproducible

$$$$

     RDKit          3D

 46 57  0  0  0  0  0  0  0  0999 V2000
    6.2767   -0.0722   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    1.0900   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767    1.1611   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    2.4390   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    2.3005   -0.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    3.3365   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.8487    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    1.4285    0.5648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6416    0.9694    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    0.1020    0.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.6204   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -1.5005   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.2479   -2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -2.1377   -2.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -1.2297   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -0.4434   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    0.5050   -0.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3753    1.5653   -1.7408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2436    0.6058   -2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -0.0683   -2.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425   -0.9351   -0.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3207    0.1214    0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.7824    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.8041    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090    1.5677    3.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    2.3789    3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    2.3950    2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374    1.5955    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -1.7578   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -1.6167    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -2.7007   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337   -3.5604   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -1.3945   -0.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8713   -0.2321    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5040   -0.4952    2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -0.6342    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    0.0128    0.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7868    0.9760    0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0113    1.7562    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -0.7834   -0.9892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3923   -2.0359   -0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654   -1.5685   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9894   -0.1631   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    0.6807   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649   -2.6360    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -2.5887    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  1
 29 30  2  0
 29 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  1
 37 40  1  0
 40 41  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 41 45  1  0
 45 46  1  0
 20  3  1  1
 33 46  1  1
 18  5  1  0
 38 34  1  0
 17  8  1  0
 44 37  1  0
 28  8  1  0
 34 10  1  0
 16 11  1  0
 22 17  1  0
 28 23  1  0
 40 33  1  0
M  END
>  <canonical_smiles>  (525) 
C/C=C\1/CN2CC[C@@]34CN5C6=C(C=CC=C6[C@@]37[C@@H]2C[C@@H]1[C@H](N7C8=CC=CC=C48)C(=O)OC)[C@@]91[C@@]52CC[C@@]3([C@H]2C)[C@@H]9N(CCC3)CC1

>  <name>  (525) 
Pleiomutinine

>  <InChI>  (525) 
InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26+,31+,32+,35+,36+,37+,38-,39+,40-/m1/s1

>  <rotatable bonds>  (525) 
1

>  <HBD>  (525) 
0

>  <HBA>  (525) 
6

>  <molwt>  (525) 
614.362076712

>  <pubchem cid>  (525) 
137628469

>  <species>  (525) 
T. contorta

>  <references>  (525) 
28950224

>  <activities>  (525) 
Chemopreventive;Inhibitory

$$$$

     RDKit          3D

 57 68  0  0  0  0  0  0  0  0999 V2000
   -4.8538   -4.3799   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -3.0366   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -2.5999   -0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2104   -2.5251    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -1.7461    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -0.5562    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -0.2048   -0.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8028   -1.2573   -1.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2626   -1.2225   -1.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    0.1494   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.0401    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -1.9231    0.2820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7267   -3.5181   -0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1636   -3.6242   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6317   -4.8259   -0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -3.1052   -1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -2.3440   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.2399   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -1.4235   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.6866    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.7949    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -1.6045    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    0.0020    0.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2847   -0.7128    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.0452    2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    1.2921    2.7915 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    1.5117    1.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1365    2.2559    1.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2980    1.5841    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.5874   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -0.1136   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.1293   -1.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2034    1.1306   -1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418   -0.5247   -2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063   -0.6924   -3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    3.4363    2.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4318    2.6369    3.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3228    1.0911    3.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595    3.1049    2.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    3.1216   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    3.9486    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    1.1199   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.9608   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    3.2398   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    4.0570   -2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722    3.5565   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    2.7322   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    1.4548   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    0.4921    0.4083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    3.0714   -0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7811    2.8295   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    4.7696   -1.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -2.2032    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -3.3220    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8286   -1.4195    1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9754   -1.8412    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 13 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 28 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 28 41  1  6
 41 42  1  0
  7 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 48 51  1  0
 51 52  1  0
 47 53  1  0
  5 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
  8  3  1  0
 39 26  1  0
 49 43  1  0
 14  3  1  0
 37 40  1  6
 50  6  1  0
  7 11  1  1
 12 22  1  6
 22 17  1  0
 32 19  1  0
 27 23  1  0
 31 23  1  0
M  END
>  <canonical_smiles>  (526) 
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=O)C(=C(C1=N3)OC)O)C(=O)OC

>  <name>  (526) 
Polyervinine

>  <InChI>  (526) 
InChI=1S/C43H46N4O10/c1-6-40-15-19(36(51)54-4)33-43(22-13-24(48)29(49)30(53-3)27(22)45-33)9-11-47(39(40)43)28-18-12-21-23(14-25(18)56-31(28)34(40)50)44-32-20(37(52)55-5)16-41(7-2)35-26(57-35)17-46-10-8-42(21,32)38(41)46/h12-14,26,28,31,34-35,38-39,44,49-50H,6-11,15-17H2,1-5H3/t26-,28-,31+,34-,35-,38+,39+,40-,41-,42+,43+/m1/s1

>  <rotatable bonds>  (526) 
5

>  <HBD>  (526) 
3

>  <HBA>  (526) 
14

>  <molwt>  (526) 
778.3213936720001

>  <pubchem cid>  (526) 
155538782

>  <species>  (526) 
T. corymbosa

>  <references>  (526) 
30869890

>  <activities>  (526) 
Antiproliferative;Growth inhibitory

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.6629    0.7493   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -0.5585    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -0.3041    1.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4483   -0.2550   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.6509   -0.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -2.5816    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -1.4458    0.9391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2805   -1.8340    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -0.8639    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.0543    0.5699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3964    1.4400    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.3287   -0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    3.7025    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    1.8160    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.0568   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -0.2842   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -1.3812   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -1.0774    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.3924   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.9867   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -0.2282   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -0.8624   -0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   -0.2510   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    1.0923   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    1.6894   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.9335   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2078   -0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 11 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  8  3  1  0
 17  5  1  0
 10  9  1  0
 27 15  1  0
 26 19  1  0
M  END
>  <canonical_smiles>  (527) 
CC[C@@H]1C([N@@]2C[C@@H](C1)C3)[C@]3(C(OC)=O)C4(CC2)CC5=CC(OC)=CC=C5N4

>  <name>  (527) 
Rupicoline

>  <InChI>  (527) 
InChI=1S/C22H30N2O3/c1-4-15-9-14-11-22(20(25)27-3)19(15)24(13-14)8-7-21(22)12-16-10-17(26-2)5-6-18(16)23-21/h5-6,10,14-15,19,23H,4,7-9,11-13H2,1-3H3/t14-,15-,19?,21?,22+/m0/s1

>  <rotatable bonds>  (527) 
3

>  <HBD>  (527) 
1

>  <HBA>  (527) 
5

>  <molwt>  (527) 
370.22564282

>  <pubchem cid>  (527) 
633439

>  <species>  (527) 
T. australis;T. cymosa

>  <references>  (527) 
34205626;15911323;34201900

>  <activities>  (527) 
Anticancer;Anticholinesterase;Antiinflammatory;Antioxidant;Antiviral

$$$$

     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
  -12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 22 29  1  0
 18 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 32 37  1  0
 13 38  1  6
 12 39  1  1
 11 40  1  6
  5 41  1  1
  4 42  1  1
  3 43  1  6
  7  2  1  0
 15 10  1  0
 26 17  1  0
 25 20  1  0
 35 30  1  0
M  END
>  <canonical_smiles>  (528) 
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O

>  <name>  (528) 
Rutin

>  <InChI>  (528) 
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

>  <rotatable bonds>  (528) 
6

>  <HBD>  (528) 
10

>  <HBA>  (528) 
16

>  <molwt>  (528) 
610.1533848800001

>  <pubchem cid>  (528) 
5280805

>  <species>  (528) 
T. catharinensis;T. heyneana

>  <references>  (528) 
https://doi.org/10.1016/j.jab.2014.01.004;25969771

>  <activities>  (528) 
Antiherpes;Antiherpetic;Antihypercholesterolemic;Antimicrobial;Antimycobacterial;Antioxidant;Antithrombogenic;Antiviral;Cytotoxicity

$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -0.5864  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -6.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -7.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857   -8.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -8.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  8  3  1  0
 14  5  1  0
  6 17  1  1
 20 16  1  0
 25 19  1  0
M  CHG  1   5   1
M  END
>  <canonical_smiles>  (529) 
C/C=C1C=[N+]2[C@H]3C[C@H]/1[C@H](C(OC)=O)[C@@H]2CC4=C3NC5=C4C=C(O)C=C5

>  <name>  (529) 
Sarpagan-17-oic acid methyl ester

>  <InChI>  (529) 
InChI=1S/C20H20N2O3/c1-3-10-9-22-16-8-14-13-6-11(23)4-5-15(13)21-19(14)17(22)7-12(10)18(16)20(24)25-2/h3-6,9,12,16-18,21H,7-8H2,1-2H3/p+1/b10-3-/t12-,16+,17+,18+/m1/s1

>  <rotatable bonds>  (529) 
1

>  <HBD>  (529) 
2

>  <HBA>  (529) 
3

>  <molwt>  (529) 
337.15466895209

>  <pubchem cid>  (529) 
6473772

>  <species>  (529) 
T. catharinensis

>  <references>  (529) 
24660464

>  <activities>  (529) 
Antioxidant

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.3577   -1.2724    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -1.5884    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -0.4097    1.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7281   -0.9527    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -0.0404    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.0554    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -0.8206    1.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -0.7364    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -1.4966    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -1.4236    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -0.6055   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.1549   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    0.0765   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.8566   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.7511   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.5213   -1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    1.5523   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.3073    0.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1850    0.6564    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    2.1609   -2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    1.7593   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.5523   -0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -1.3559   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 16 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  1  0
 19  3  1  0
 18  5  1  0
 15  6  1  0
 13  8  1  0
 21 14  1  0
M  END
>  <canonical_smiles>  (530) 
CC[C@@H]1C=C2C3=NC4=CC=C(C=C4C5=C3N(C[C@]2([H])C1)C=C5)OC

>  <name>  (530) 
Taberbovine C

>  <InChI>  (530) 
InChI=1S/C20H20N2O/c1-3-12-8-13-11-22-7-6-15-17-10-14(23-2)4-5-18(17)21-19(20(15)22)16(13)9-12/h4-7,9-10,12-13H,3,8,11H2,1-2H3/t12-,13-/m0/s1

>  <rotatable bonds>  (530) 
2

>  <HBD>  (530) 
0

>  <HBA>  (530) 
3

>  <molwt>  (530) 
304.15756325999996

>  <pubchem cid>  (530) 
None

>  <species>  (530) 
T. bovina

>  <references>  (530) 
31179705

>  <activities>  (530) 
Inhibitory

$$$$

     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0992   -1.9788   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -0.6770   -1.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -0.0548   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    1.2333   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    1.8967   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    1.2584   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    1.6813    0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    0.6914    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    0.5488    1.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7761    1.2991    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.2157   -0.5573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2506   -0.6059    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    0.5555    0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5400   -0.3333    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691   -1.4490    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.6053   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.5168   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.8590   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.9168    1.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.6867    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -1.6590    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -0.4004    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -0.0512    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -0.6713   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  6  1  0
 19 18  1  0
 22 21  1  0
M  END
>  <canonical_smiles>  (531) 
COC1=CC=C2NC([C@](C[C@H](C[C@H](CC)CO)C3)([H])N3CC4)=C4C2=C1

>  <name>  (531) 
Taberbufamine A

>  <InChI>  (531) 
InChI=1S/C20H28N2O2/c1-3-13(12-23)8-14-9-19-20-16(6-7-22(19)11-14)17-10-15(24-2)4-5-18(17)21-20/h4-5,10,13-14,19,21,23H,3,6-9,11-12H2,1-2H3/t13-,14-,19+/m0/s1

>  <rotatable bonds>  (531) 
5

>  <HBD>  (531) 
2

>  <HBA>  (531) 
3

>  <molwt>  (531) 
328.215078136

>  <pubchem cid>  (531) 
None

>  <species>  (531) 
T. bufalina

>  <references>  (531) 
35074605

>  <activities>  (531) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.3469    0.3310    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    0.8742   -0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    0.7268   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    1.3530   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1509   -2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    0.3196   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -0.0786   -1.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -0.9400   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.6333   -0.6525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9628   -0.2724   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.3431    1.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4531    0.1000    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.5633    0.9482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0803    1.8439    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604    0.9282    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    1.1438   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    0.3822   -0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -1.9259    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -2.2242    0.7473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -1.7562    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -1.9365    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -1.0651   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -0.3009   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -0.1148    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  6  1  0
 19 18  1  0
 22 21  1  0
M  END
>  <canonical_smiles>  (532) 
COC1=CC=C2NC([C@@](C[C@@H](C[C@H](CC)CO)C3)([H])N3CC4)=C4C2=C1

>  <name>  (532) 
Taberbufamine B

>  <InChI>  (532) 
InChI=1S/C20H28N2O2/c1-3-13(12-23)8-14-9-19-20-16(6-7-22(19)11-14)17-10-15(24-2)4-5-18(17)21-20/h4-5,10,13-14,19,21,23H,3,6-9,11-12H2,1-2H3/t13-,14+,19-/m0/s1

>  <rotatable bonds>  (532) 
5

>  <HBD>  (532) 
2

>  <HBA>  (532) 
3

>  <molwt>  (532) 
328.215078136

>  <pubchem cid>  (532) 
None

>  <species>  (532) 
T. bufalina

>  <references>  (532) 
35074605

>  <activities>  (532) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
    5.4797    0.8484    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    0.4095    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -0.1673   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.3126    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -0.8835    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.6092   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1833   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.3374   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -1.8674   -1.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -1.2792   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.1688   -0.5540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6874    0.8962    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    2.1087    0.8968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0490    2.2918   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    1.2212   -1.3055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3855    1.4625   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    2.8857   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -0.2131   -0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8905   -0.0373    0.8635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.1633    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.1316    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -2.0414    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -1.1460    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.2470    2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 11 18  1  0
 18 19  1  1
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23  5  1  0
  8  5  1  0
 22 10  1  0
 20 13  1  0
 18 15  1  0
M  END
>  <canonical_smiles>  (533) 
COC(C=C12)=CC=C2NC3([C@H](C[C@@]4([H])C[C@@H]5CC)[C@@]5([H])N(C4)CC3)C1=O

>  <name>  (533) 
Taberbufamine C

>  <InChI>  (533) 
InChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3/t12-,13+,16-,18+,20?/m1/s1

>  <rotatable bonds>  (533) 
2

>  <HBD>  (533) 
1

>  <HBA>  (533) 
4

>  <molwt>  (533) 
326.19942807199993

>  <pubchem cid>  (533) 
None

>  <species>  (533) 
T. bufalina

>  <references>  (533) 
35074605

>  <activities>  (533) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.0487    1.2275    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    1.2220    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.8804    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    0.5595    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.2331    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    0.8841   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.5680   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.2430   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.1206   -1.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -0.0379   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.3060   -0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6232   -0.6457   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -1.2598   -1.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6760   -2.5374   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -2.3254    0.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6186   -1.6730    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -1.4617    3.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.9380    0.8781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3063    0.1277    0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754   -0.1316   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    1.2087   -1.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5009    2.1968   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    1.2337   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.2814    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    1.2224   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.1519    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.4993    1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 11 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 19 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  2  0
 26  5  1  0
  8  5  1  0
 25 10  1  0
 20 13  1  0
 18 15  1  0
M  END
>  <canonical_smiles>  (534) 
COC(C=C12)=CC=C2NC3([C@@](C[C@@]4([H])C[C@@H]5CC)([H])[C@@]5([H])N(C4[C@@](O)([H])C)CC3)C1=O

>  <name>  (534) 
Taberbufamine D

>  <InChI>  (534) 
InChI=1S/C22H30N2O3/c1-4-13-9-14-10-17-20(13)24(19(14)12(2)25)8-7-22(17)21(26)16-11-15(27-3)5-6-18(16)23-22/h5-6,11-14,17,19-20,23,25H,4,7-10H2,1-3H3/t12-,13+,14-,17-,19?,20+,22?/m1/s1

>  <rotatable bonds>  (534) 
3

>  <HBD>  (534) 
2

>  <HBA>  (534) 
5

>  <molwt>  (534) 
370.2256428199999

>  <pubchem cid>  (534) 
None

>  <species>  (534) 
T. bufalina

>  <references>  (534) 
35074605

>  <activities>  (534) 
Antimicrobial;Butyrylcholinesterase;α-glucosidase inhibitory

$$$$

     RDKit          2D

 55 65  0  0  0  0  0  0  0  0999 V2000
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   -3.7492   -8.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1286   -6.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
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  5  6  1  6
  6  7  1  0
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 12 13  2  0
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 41  4  1  0
 44  5  1  0
 15  8  1  0
 18 14  1  0
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 30 22  1  0
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 51 35  1  0
 44 38  1  0
 55 49  1  0
M  END
>  <canonical_smiles>  (535) 
C[C@@H](O1)[C@@]21[C@@]3([H])C[C@@H](C4=C(OC)C=CC5=C4NC6=C5CCN(C7)[C@]8([H])[C@@]6(C(OC)=O)C[C@]7([H])C[C@]8([H])CC)C9=C(C[C@]%10([H])N(C)[C@@]2([H])OC[C@@]%103C(OC)=O)C%11=C(N9)C=CC=C%11

>  <name>  (535) 
Tabercorine C

>  <InChI>  (535) 
InChI=1S/C44H52N4O7/c1-7-24-16-23-19-42(40(49)52-5)37-27(14-15-48(20-23)38(24)42)26-12-13-31(51-4)34(36(26)46-37)29-17-32-43(41(50)53-6)21-54-39(44(32)22(2)55-44)47(3)33(43)18-28-25-10-8-9-11-30(25)45-35(28)29/h8-13,22-24,29,32-33,38-39,45-46H,7,14-21H2,1-6H3/t22-,23+,24+,29+,32+,33+,38+,39+,42-,43+,44-/m1/s1

>  <rotatable bonds>  (535) 
5

>  <HBD>  (535) 
2

>  <HBA>  (535) 
9

>  <molwt>  (535) 
748.3836000040001

>  <pubchem cid>  (535) 
None

>  <species>  (535) 
T. corymbosa

>  <references>  (535) 
25449423

>  <activities>  (535) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -1.8365   -3.7298    0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -2.7531    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -2.7407    1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -3.7893    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -1.5882    0.9477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1115   -1.8793   -0.4106 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0378   -0.6294    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.1543   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    1.5853    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.1356   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    1.3299   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0219    5.3669   -2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    3.4423    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    2.2844    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    1.3734    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    0.1601    1.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 10 16  2  0
  7 17  1  0
 17 18  1  0
  5 19  1  0
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 21 22  1  0
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  5 25  1  0
 25 26  2  0
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 30 31  1  0
 29 32  1  0
 32 33  2  0
 27 34  2  0
 34 35  1  0
 22  6  1  0
 20  8  1  0
 26 18  1  0
 35 25  1  0
 34 33  1  0
M  END
>  <canonical_smiles>  (536) 
O=C(OC)[C@]([C@H]1[N@@]([C@@H]2CC(CC(C)(O)C)=O)CC3)(C[C@@]2([H])C[C@@H]1CC)C4=C3C(C=C(OC)C=C5)=C5N4

>  <name>  (536) 
Tabercrassine B

>  <InChI>  (536) 
InChI=1S/C28H38N2O5/c1-6-16-11-17-14-28(26(32)35-5)24-20(21-13-19(34-4)7-8-22(21)29-24)9-10-30(25(16)28)23(17)12-18(31)15-27(2,3)33/h7-8,13,16-17,23,25,29,33H,6,9-12,14-15H2,1-5H3/t16-,17+,23+,25-,28+/m0/s1

>  <rotatable bonds>  (536) 
7

>  <HBD>  (536) 
2

>  <HBA>  (536) 
6

>  <molwt>  (536) 
482.27807231599996

>  <pubchem cid>  (536) 
None

>  <species>  (536) 
T. crassa

>  <references>  (536) 
36675001

>  <activities>  (536) 
Cytotoxicity

$$$$

     RDKit          3D

 85102  0  0  0  0  0  0  0  0999 V2000
    3.9869    1.1961    3.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1452    1.6156    3.6635 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  1
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 59 60  2  0
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 62 63  1  0
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 66 67  1  6
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 72 73  1  0
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 78 53  1  0
 70 56  1  0
 70 59  1  0
 76 66  1  0
 69 73  1  1
 77 75  1  0
M  END
>  <canonical_smiles>  (537) 
OC1=C(OC)C(OC)=C(NC2=C(C(OC)=O)C[C@@]3(CC)[C@H]4[C@]25CCN4[C@H]6[C@H](OC7=C6C=C8C(NC9=C(C(OC)=O)C[C@@]%10(CC)[C@H]%11[C@]98CCN%11[C@H]%12[C@H](OC%13=C%12C=C%14C(NC%15=C(C(OC)=O)C[C@@]%16(CC)[C@H]%17[C@]%15%14CCN%17C[C@@H]%18[C@H]%16O%18)=C%13)[C@H]%10O)=C7)[C@H]3O)C5=C1

>  <name>  (537) 
Taberdivarine A

>  <InChI>  (537) 
InChI=1S/C65H72N6O14/c1-9-60-23-29(54(75)80-6)49-64(13-16-70(58(60)64)42-27-18-32-35(21-38(27)83-46(42)51(60)73)66-48-31(56(77)82-8)25-62(11-3)53-40(85-53)26-69-15-12-63(32,48)57(62)69)33-19-28-39(22-36(33)67-49)84-47-43(28)71-17-14-65-34-20-37(72)44(78-4)45(79-5)41(34)68-50(65)30(55(76)81-7)24-61(10-2,52(47)74)59(65)71/h18-22,40,42-43,46-47,51-53,57-59,66-68,72-74H,9-17,23-26H2,1-8H3/t40-,42-,43-,46+,47+,51-,52-,53-,57+,58+,59+,60-,61-,62-,63+,64+,65+/m1/s1

>  <rotatable bonds>  (537) 
8

>  <HBD>  (537) 
6

>  <HBA>  (537) 
20

>  <molwt>  (537) 
1160.510650984

>  <pubchem cid>  (537) 
122397414

>  <species>  (537) 
T. divaricata;T. officinalis

>  <references>  (537) 
25687604;34500306

>  <activities>  (537) 
Cytotoxicity

$$$$

     RDKit          3D

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M  END
>  <canonical_smiles>  (538) 
OC1=C(OC)C(OC)=C(NC2=C(C(OC)=O)C[C@@]3(CC)[C@H]4[C@]25CCN4[C@H](C6=C(C=C(NC7=C(C(OC)=O)C[C@@]8(CC)[C@H]9[C@]7%10CCN9[C@H]%11[C@H](OC%12=C%11C=C%13C(NC%14=C(C(OC)=O)C[C@@]%15(CC)[C@H]%16[C@]%14%13CCN%16CC=C%15)=C%12)[C@H]8O)C%10=C6)OC)[C@@H]%17[C@H]3O%17)C5=C1

>  <name>  (538) 
Taberdivarine B

>  <InChI>  (538) 
InChI=1S/C66H74N6O13/c1-10-61-14-13-18-70-19-15-64(58(61)70)35-23-31-42(26-39(35)68-50(64)32(27-61)55(75)81-7)84-48-44(31)71-20-16-65-36-22-30(41(78-4)25-38(36)67-51(65)33(56(76)82-8)28-62(11-2,53(48)74)59(65)71)45-49-54(85-49)63(12-3)29-34(57(77)83-9)52-66(17-21-72(45)60(63)66)37-24-40(73)46(79-5)47(80-6)43(37)69-52/h13-14,22-26,44-45,48-49,53-54,58-60,67-69,73-74H,10-12,15-21,27-29H2,1-9H3/t44-,45-,48+,49-,53-,54-,58+,59+,60+,61+,62-,63-,64+,65+,66+/m1/s1

>  <rotatable bonds>  (538) 
10

>  <HBD>  (538) 
5

>  <HBA>  (538) 
19

>  <molwt>  (538) 
1158.5313864280001

>  <pubchem cid>  (538) 
122397415

>  <species>  (538) 
T. corymbosa;T. divaricata;T. officinalis

>  <references>  (538) 
25687604;34500306;29758521

>  <activities>  (538) 
Cytotoxicity

$$$$

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 46 47  1  0
 46 48  1  1
 28 49  1  0
 49 50  2  0
 26 51  1  0
 51 52  1  0
 24 53  1  0
 53 54  1  0
 54 55  1  6
  7 56  1  0
 56 57  2  0
 57  2  1  0
 20  9  1  0
 54 16  1  0
 19 23  1  1
 56 20  1  0
 50 25  1  0
 41 30  1  0
 48 37  1  0
 40 44  1  1
 49 41  1  0
 45 47  1  1
M  END
>  <canonical_smiles>  (539) 
OC1=C(OC)C=C(NC2=C(C(OC)=O)C[C@@]3(CC)[C@H]4[C@]25CCN4[C@H](C6=C(C=C(NC7=C(C(OC)=O)C[C@@]8(CC)[C@H]9[C@]7%10CCN9[C@@H]%11[C@@H](O%11)C8)C%10=C6)OC)C[C@H]3O)C5=C1

>  <name>  (539) 
Taberdivarine E

>  <InChI>  (539) 
InChI=1S/C44H52N4O9/c1-7-41-18-22(37(51)55-5)34-43(10-12-48(39(41)43)36-32(20-41)57-36)24-13-21(30(53-3)15-26(24)45-34)28-17-33(50)42(8-2)19-23(38(52)56-6)35-44(9-11-47(28)40(42)44)25-14-29(49)31(54-4)16-27(25)46-35/h13-16,28,32-33,36,39-40,45-46,49-50H,7-12,17-20H2,1-6H3/t28-,32-,33+,36-,39-,40-,41+,42+,43-,44-/m0/s1

>  <rotatable bonds>  (539) 
7

>  <HBD>  (539) 
4

>  <HBA>  (539) 
13

>  <molwt>  (539) 
780.373429244

>  <pubchem cid>  (539) 
122397418

>  <species>  (539) 
T. bufalina;T. divaricata;T. officinalis

>  <references>  (539) 
29689587;30169038;25687604;34500306

>  <activities>  (539) 
Acetylcholinesterase inhibitory;Antiinflammatory;Antiproliferative;Cytotoxicity

$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
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   -0.6907    0.9288   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0656    0.1636   -1.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7693    0.6241    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.4163    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.9408    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  6
 10 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  9  2  1  0
 22  3  1  0
 15  6  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (540) 
O=C1C2=C(CN3CC[C@@]1([H])[C@@](C(C)O)(O)C3)C4=CC=CC=C4N2

>  <name>  (540) 
Taberhaine D

>  <InChI>  (540) 
InChI=1S/C17H20N2O3/c1-10(20)17(22)9-19-7-6-13(17)16(21)15-12(8-19)11-4-2-3-5-14(11)18-15/h2-5,10,13,18,20,22H,6-9H2,1H3/t10?,13-,17-/m1/s1

>  <rotatable bonds>  (540) 
1

>  <HBD>  (540) 
3

>  <HBA>  (540) 
4

>  <molwt>  (540) 
300.1473925

>  <pubchem cid>  (540) 
None

>  <species>  (540) 
T. bufalina

>  <references>  (540) 
31302343

>  <activities>  (540) 
Inhibitory

$$$$

     RDKit          2D

 46 57  0  0  0  0  0  0  0  0999 V2000
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  1
  6 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  6
 33 34  1  0
 25 35  1  0
 35 36  1  0
 19 37  1  0
 37 38  2  0
  6 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
  8  3  1  0
 14  3  1  0
 42  7  1  0
  7 11  1  1
 15 13  1  0
 38 16  1  0
 23 18  1  0
 22 36  1  6
 23 32  1  1
 24 30  1  1
 26 28  1  1
 46 41  1  0
M  END
>  <canonical_smiles>  (541) 
CC[C@]12CC[C@]([C@@]34[C@@]1([H])N(CC4)C[C@@H]5[C@H]2O5)(C6=CC7=C(N(C)[C@]8([H])[C@@]79[C@]%10([H])[C@]([C@H]%11[C@H](O%11)CN%10CC9)(CC)CC8)C=C6)N(C)C%12=C3C=CC=C%12

>  <name>  (541) 
Tabernaebovine

>  <InChI>  (541) 
InChI=1S/C40H50N4O2/c1-5-36-14-13-31-38(17-19-43(34(36)38)22-29-32(36)45-29)26-21-24(11-12-27(26)41(31)3)40-16-15-37(6-2)33-30(46-33)23-44-20-18-39(40,35(37)44)25-9-7-8-10-28(25)42(40)4/h7-12,21,29-35H,5-6,13-20,22-23H2,1-4H3/t29-,30-,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-/m1/s1

>  <rotatable bonds>  (541) 
3

>  <HBD>  (541) 
0

>  <HBA>  (541) 
6

>  <molwt>  (541) 
618.39337684

>  <pubchem cid>  (541) 
100927794

>  <species>  (541) 
T. bovina

>  <references>  (541) 
11711104

>  <activities>  (541) 


$$$$

     RDKit          3D

 54 62  0  0  0  0  0  0  0  0999 V2000
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 53  5  1  0
 10  6  1  0
  8 16  1  0
 37 17  1  0
 22 18  1  0
 20 26  1  0
 42 28  1  0
 54 46  1  0
M  END
>  <canonical_smiles>  (542) 
C(OC)(=O)[C@@]12C3=C(C=4C(N3)=C(C(OC)=CC4)[C@@H]5C6=C(C=7C(N6)=CC=CC7)C[C@]8([C@@](C(OC)=O)(CO)[C@@](C5)(/C(=C\C)/CN8C)[H])[H])CC[N@]9[C@]1([C@@H](CC)C[C@](C2)(C9)[H])[H]

>  <name>  (542) 
Tabernaecorymbosine A

>  <InChI>  (542) 
InChI=1S/C44H54N4O6/c1-7-25-17-24-20-43(41(50)53-5)39-29(15-16-48(21-24)40(25)43)28-13-14-34(52-4)36(38(28)46-39)31-18-32-26(8-2)22-47(3)35(44(32,23-49)42(51)54-6)19-30-27-11-9-10-12-33(27)45-37(30)31/h8-14,24-25,31-32,35,40,45-46,49H,7,15-23H2,1-6H3/b26-8-/t24-,25+,31-,32+,35+,40+,43+,44-/m1/s1

>  <rotatable bonds>  (542) 
6

>  <HBD>  (542) 
3

>  <HBA>  (542) 
8

>  <molwt>  (542) 
734.4043354479999

>  <pubchem cid>  (542) 
168011937

>  <species>  (542) 
T. bufalina;T. corymbosa;T. divaricata

>  <references>  (542) 
29689587;32356659;23944995;24773071;35074605;29319316

>  <activities>  (542) 
Acetylcholinesterase inhibitory;Antiinflammatory;Antimicrobial;Antiproliferative;Butyrylcholinesterase;Cytotoxicity;Growth inhibitory;Lysosomal acidification;α-glucosidase inhibitory

$$$$

     RDKit          3D

 58 66  0  0  0  0  0  0  0  0999 V2000
   -3.6650    4.7400   -2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    3.4330   -2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    2.3353   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    1.0568   -2.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2825    1.4772   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.4409   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    1.1545    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    0.8166    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.5001    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.9065    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.3169    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1671    1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -0.9258    1.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539   -1.0730    0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0655    0.4442    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168    0.4751    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810   -0.6849   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    1.5152    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -1.7637    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -0.9329   -0.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9988   -1.4843   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -0.7197   -2.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -1.1790   -4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -2.5955   -1.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.0063   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -0.7905   -1.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5522   -2.2502   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -2.9043   -0.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1898   -3.9744   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -5.1236   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.0527    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.1490   -0.1830 N   0  0  0  0  0  2  0  0  0  0  0  0
    1.1399    2.5068    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    2.8574    2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    2.1738    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    2.4702    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    3.5028    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -0.0393    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -0.3143    2.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -0.7355    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -1.1436    4.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -1.5255    5.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -1.4993    4.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -1.0947    2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -0.7087    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -0.2827    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090   -0.1808    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.9991   -0.8573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0257    0.0947   -2.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8473    0.0630   -3.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828   -0.6743   -3.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -1.1966   -1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -1.7744   -2.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -3.0942   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.9323   -1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    1.5348   -1.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3717    2.4998   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165    2.3118   -2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 21 24  2  0
 20 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 10 31  2  0
 31 32  1  0
  9 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  2  0
 46 47  1  0
 48 47  1  1
 48 49  1  0
 49 50  1  6
 50 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  2  0
 48 56  1  0
 56 57  1  0
 56 58  1  0
 58  3  1  0
 46 45  1  0
 45 40  1  0
 49  4  1  0
 35  7  2  0
 32  8  1  0
 31 20  1  0
 28 19  1  0
 26 14  1  0
M  RAD  1  32   2
M  END
>  <canonical_smiles>  (543) 
C/C=C1[C@H]4CC(C5=C6C(C(CCN([C@@H]9CC(C)=O)C8[C@@]([C@](OC)=O)7C[C@@H]9C[C@@H]8CC)=C7[N]6)=CC=C5OC)C(NC3=CC=CC=C23)=C2C[C@@H]([C@@](CO)4C(OC)=O)N(C)C/1

>  <name>  (543) 
Tabernaecorymbosine B

>  <InChI>  (543) 
InChI=1S/C47H57N4O7/c1-8-26-19-28-22-46(44(54)57-6)42-31(16-17-51(43(26)46)36(28)18-25(3)53)30-14-15-37(56-5)39(41(30)49-42)33-20-34-27(9-2)23-50(4)38(47(34,24-52)45(55)58-7)21-32-29-12-10-11-13-35(29)48-40(32)33/h9-15,26,28,33-34,36,38,43,48,52H,8,16-24H2,1-7H3/b27-9+/t26-,28-,33?,34+,36+,38-,43?,46-,47+/m0/s1

>  <rotatable bonds>  (543) 
8

>  <HBD>  (543) 
2

>  <HBA>  (543) 
9

>  <molwt>  (543) 
789.4227251640001

>  <pubchem cid>  (543) 
None

>  <species>  (543) 
T. corymbosa;T. divaricata

>  <references>  (543) 
25449423;23944995

>  <activities>  (543) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
    7.2420   -0.1877   -3.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -0.1371   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.4778   -1.6232 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6800   -2.0157   -2.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -1.7199   -1.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0001   -2.8842   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -1.6105    0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1472   -2.0947    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -1.2544    2.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.6656    4.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -3.3018    1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -1.0222   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.6218    0.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    0.7060    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    1.3609   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.7698    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.5904    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -0.6688    0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    0.5410    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    1.4499    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    2.7731   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    3.2527   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    2.3007   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    2.6602   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    4.0437   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    0.9985    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -0.0841    0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9871    0.6416    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -0.6199    2.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8271    0.3551    3.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6664   -0.5994    4.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.6455    4.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056   -0.1495    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731    0.3112    1.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    1.4803    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    0.7900    0.9861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6807    0.9870   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    0.7706   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    0.3867   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.3860   -2.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.7814   -3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.9472   -4.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.3673   -5.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.6196   -4.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    1.4520   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173    1.0277   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -0.6727    0.7268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6439   -1.7981    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497   -1.9690    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6068   -3.0042    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -2.5413    1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -1.8241   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 27 26  1  6
 27 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  1
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  1
 48 49  1  0
 49 50  1  0
 48 51  2  0
 13 52  1  0
 12  3  1  0
 52  5  1  0
 17  7  1  0
 20 16  1  0
 26 19  1  0
 39 27  1  0
 47 29  1  0
 46 38  1  0
 46 41  1  0
M  END
>  <canonical_smiles>  (544) 
CC[C@H]1C[C@H]2C[C@@]3(C(OC)=O)C1[N@](CCC4=C3NC5=C4C=CC(OC)=C5[C@H]6C[C@H]7[C@H](CC)CN(C)[C@H](CC8=C6NC9=CC=CC=C89)[C@@H]7C(OC)=O)C2

>  <name>  (544) 
Tabernaelegantine B

>  <InChI>  (544) 
InChI=1S/C43H54N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h9-14,23-25,29,31,33,35,40,44-45H,7-8,15-22H2,1-6H3/t23-,24-,25+,29-,31+,33+,35+,40?,43-/m0/s1

>  <rotatable bonds>  (544) 
6

>  <HBD>  (544) 
2

>  <HBA>  (544) 
7

>  <molwt>  (544) 
706.4094208280002

>  <pubchem cid>  (544) 
102080179

>  <species>  (544) 
T. bufalina;T. corymbosa

>  <references>  (544) 
29689587;32356659;29758521

>  <activities>  (544) 
Acetylcholinesterase inhibitory;Antiinflammatory;Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
    7.7423   -1.2914   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -1.5942   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -2.1928   -0.5883 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5862   -2.4650    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -1.2302    1.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9734   -0.7348    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -1.0323    0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0045   -0.7790   -0.9179 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7426    0.2290   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.1675    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    1.4847   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.7336   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -2.3933   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -2.7079    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -3.9695    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -3.2908   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.0276   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.1862   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    1.8632   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    3.0942   -2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    3.4575   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    2.6354   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    3.0411   -2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    4.2918   -2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    1.4265   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    0.5957   -0.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1376    1.4973    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    1.4547    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    0.6892    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076   -0.3952   -0.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1263   -0.9832    0.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9619   -2.1832    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -1.8840    1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -2.8519    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -3.3246    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -1.5219   -0.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281   -1.1991   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -2.5253   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -1.7574   -1.6847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8085   -3.0419   -2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -4.0804   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -1.8192   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9421   -0.5887   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    2.3628    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    2.7782    2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    3.7659    3.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    4.3309    3.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    3.8878    2.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    2.9299    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    2.3661    0.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    1.0255   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.0946   -0.5333 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
  7 13  1  1
 13 14  1  0
 14 15  1  0
 13 16  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 32 35  2  0
 30 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  6
 40 41  1  0
 39 42  1  0
 42 43  1  6
 28 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 25 51  2  0
 51 52  1  0
  8  3  1  0
 10  5  1  0
 18 12  1  0
 52 17  1  0
 51 19  1  0
 43 26  1  0
 50 27  1  0
 42 31  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (545) 
CC[C@@]1([H])C[C@]2([H])C[C@@]([C@@]1([H])[N@](C2)CC3)(C(OC)=O)C4=C3C5=CC=C(OC)C([C@@H]6C7=C(C[C@@H]([C@H]8C(OC)=O)N(C)C[C@H](CC)[C@H]8C6)C9=CC=CC=C9N7)=C5N4

>  <name>  (545) 
Tabernaelegantine C

>  <InChI>  (545) 
InChI=1S/C43H54N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h9-14,23-25,29,31,33,35,40,44-45H,7-8,15-22H2,1-6H3/t23-,24+,25+,29-,31-,33+,35+,40+,43-/m1/s1

>  <rotatable bonds>  (545) 
6

>  <HBD>  (545) 
2

>  <HBA>  (545) 
7

>  <molwt>  (545) 
706.409420828

>  <pubchem cid>  (545) 
None

>  <species>  (545) 
T. bufalina;T. elegans

>  <references>  (545) 
29689587;23872252

>  <activities>  (545) 
Acetylcholinesterase inhibitory;Anticancer;Antiinflammatory;Cytotoxicity

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
   -0.7310   -4.1715   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -2.8072   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -2.5301   -1.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5404   -1.0776   -0.7949 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4621    1.3588   -1.6381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9621    1.4588   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    2.6754   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.7675   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    5.0010   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    2.8590   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.8707   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    0.6594   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.1200   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -1.5148   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -2.3884   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -1.7310    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -0.8053    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911   -1.2987   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.0801   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.4280   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    0.1554   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231    0.5396   -3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    1.0284   -2.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    0.8077    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    0.1793    1.9575 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6635   -0.9215    2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -1.7636    0.9489 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2256   -0.7448    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115   -1.0854    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    0.5683   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    1.8224   -0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.4432   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.4232   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    2.5903   -0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.6997    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    3.6054    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6709    3.4631    2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679    2.3679    3.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406    1.4478    3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    1.5721    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    0.8034    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -0.4280    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -1.6431    1.2628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0811   -0.9878   -0.2367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9656   -1.9682   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290   -2.2698   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -3.1961   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -2.4700   -1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -2.6806    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -3.4912    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -3.4016   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 20 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 14 31  2  0
 31 32  1  0
 13 33  2  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  2  0
 42 43  1  0
 44 43  1  1
 44 45  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 46 49  2  0
 44 50  1  0
 50 51  1  0
 50 52  1  0
 52  3  1  0
 33  7  1  0
 42 41  1  0
 41 36  1  0
 45  4  1  0
 32 12  1  0
 31 20  1  0
 28 19  1  0
 26 18  1  0
M  END
>  <canonical_smiles>  (546) 
CC[C@@H]1[C@H]5C[C@H]([C@]2=C(OC)C=C6C(C(CCN(C9)C8C(C(OC)=O)7C[C@@H]9C[C@@H]8CC)=C7N6)=C2)C(NC4=CC=CC=C34)=C3C[C@@H]([C@@H]5C(OC)=O)N(C)C1

>  <name>  (546) 
Tabernaelegantine D

>  <InChI>  (546) 
InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-17-30(36(50-4)19-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24-,25-,28+,31+,35-,37+,40?,43?/m0/s1

>  <rotatable bonds>  (546) 
6

>  <HBD>  (546) 
2

>  <HBA>  (546) 
7

>  <molwt>  (546) 
706.4094208280001

>  <pubchem cid>  (546) 
None

>  <species>  (546) 
T. elegans;T. officinalis

>  <references>  (546) 
27704811;25687604

>  <activities>  (546) 
Cytotoxicity

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
    5.6966    3.4752    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.8299    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941    1.2454    1.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7018    0.8612    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -0.4180    2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -1.2488    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -0.5817    0.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3591    1.0121    0.5215 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4827    1.1219    1.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.0345    2.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.4306    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.1115    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -0.7117   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -1.9393   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -2.1454   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793    0.2440   -1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.9652   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -0.6911    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.3209   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -1.4484   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.7511    0.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3086   -0.2394   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -0.0705   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -0.2220   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.2586    1.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0829    1.2147    0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9283    2.3004    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    2.6125    2.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788    3.6711    3.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126    3.0175    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    0.1496    2.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -0.9306    2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    0.2092    3.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.2370    2.4573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9596    0.1225    3.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.8166    4.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    1.1951    1.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8429    0.7088    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    0.3786   -2.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    0.7375   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180    1.1691   -4.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    1.2510   -4.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.8969   -4.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    0.4639   -3.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    0.0682   -2.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -2.2806   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -2.4270   -1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -3.2617   -3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -2.9567   -2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -2.8192   -2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -2.0110   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.7803   -1.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
  7 13  1  6
 13 14  1  0
 14 15  1  0
 13 16  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21 20  1  6
 21 22  1  0
 22 23  2  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 27 30  2  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 34 37  1  0
 37 38  1  6
 23 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 20 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
  8  3  1  0
 10  5  1  0
 18 12  1  0
 52 17  1  0
 51 19  1  0
 38 21  1  0
 45 22  1  0
 37 26  1  0
 44 39  1  0
M  END
>  <canonical_smiles>  (547) 
CC[C@H]1CC2([H])C[C@@]([C@@]1([H])[N@](C2)CC3)(C(OC)=O)C4=C3C5=C([C@@H]6C7=C(C[C@@H]([C@H]8C(OC)=O)N(C)C[C@H](CC)[C@H]8C6)C9=CC=CC=C9N7)C(OC)=CC=C5N4

>  <name>  (547) 
Tabernaelegantinine B

>  <InChI>  (547) 
InChI=1S/C43H54N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-27(15-16-47(21-23)40(24)43)35-32(45-39)13-14-34(50-4)37(35)30-18-28-25(8-2)22-46(3)33(36(28)41(48)51-5)19-29-26-11-9-10-12-31(26)44-38(29)30/h9-14,23-25,28,30,33,36,40,44-45H,7-8,15-22H2,1-6H3/t23?,24-,25-,28+,30+,33-,36-,40-,43+/m0/s1

>  <rotatable bonds>  (547) 
6

>  <HBD>  (547) 
2

>  <HBA>  (547) 
7

>  <molwt>  (547) 
706.4094208280001

>  <pubchem cid>  (547) 
None

>  <species>  (547) 
T. elegans

>  <references>  (547) 
23872252

>  <activities>  (547) 
Anticancer;Cytotoxicity

$$$$

     RDKit          3D

 55 62  0  0  0  0  0  0  0  0999 V2000
   -8.4124   -0.0387    0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0665   -0.2373    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842    1.2898    0.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0564    0.8933   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551    2.1437   -0.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.9161    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    2.8649   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.3166    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.9097    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.0892   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -2.3923   -0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -3.1104    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -2.1824    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -2.6683    1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -4.0166    2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -4.9429    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -4.4539    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.1731   -0.8662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2924    1.2482   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    2.3335   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    3.2664    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    4.3894    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    4.8285    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.1469   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.4711   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.4323   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.0449    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.2897    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    0.2215    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.5327    1.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    0.9250    3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -0.0524    1.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.3972    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.6950   -0.8015 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9320    0.0347   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -0.4437   -2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204    0.3151   -1.8713 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491   -0.4647   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389   -0.2370    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759   -0.4195    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -0.5612    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8114   -1.9421   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -2.7934    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -4.1729    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -2.6377   -1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598    0.6391   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    1.8455    0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7659    2.7793   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556    4.0492   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937    1.2929    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.0970   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0888    1.3472   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    0.5328   -2.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139    0.6818   -3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9218    2.2469   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 42 45  2  0
 41 46  1  0
 46 47  1  0
 47 48  1  6
 48 49  1  0
 47 50  1  0
 34 51  1  6
  3 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  2  0
 21  6  1  0
 13  9  1  0
 17 12  1  0
 29 24  1  0
 34 26  1  0
 41 33  1  0
 46 37  1  0
 50 39  1  0
M  END
>  <canonical_smiles>  (548) 
OC[C@@H](C(N(C/1)C)CC2=C(NC3=C2C=CC=C3)[C@@H](CCC1=C/C)C4=CC5=C(C=C4OC)N=C6[C@@]5(CCN7CC8C[C@@](C(OC)=O)6C7[C@H](CC)C8)O)C(OC)=O

>  <name>  (548) 
Tabernaemine I

>  <InChI>  (548) 
InChI=1S/C44H56N4O7/c1-7-25-13-14-29(38-31(28-11-9-10-12-34(28)45-38)19-36(47(3)22-25)32(24-49)40(50)54-5)30-18-33-35(20-37(30)53-4)46-41-43(42(51)55-6)21-26-17-27(8-2)39(43)48(23-26)16-15-44(33,41)52/h7,9-12,18,20,26-27,29,32,36,39,45,49,52H,8,13-17,19,21-24H2,1-6H3/b25-7+/t26?,27-,29+,32+,36?,39?,43+,44+/m1/s1

>  <rotatable bonds>  (548) 
7

>  <HBD>  (548) 
3

>  <HBA>  (548) 
10

>  <molwt>  (548) 
752.4149001320001

>  <pubchem cid>  (548) 
None

>  <species>  (548) 
T. corymbosa

>  <references>  (548) 
32356659

>  <activities>  (548) 
Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -4.5482    2.1786   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    1.7767    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    0.3093    0.2944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    0.0591    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -1.1268    1.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -0.1053    1.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6786   -0.9584    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.0565    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.2910   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    2.0865   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    3.1249   -0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    2.0380    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.8858   -0.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9570   -0.2377   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -1.5263   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -2.2427   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -2.1629   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -3.4194   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    1.7167   -0.8939 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.7794   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.6587   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145   -0.4081   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.4237   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -1.3451    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.2463    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -1.7587    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 13  3  1  0
 14  6  1  0
 25  8  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (549) 
CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@H]1C2C(=O)OC)NC4=CC=CC=C34)C

>  <name>  (549) 
Tabernaemontine

>  <InChI>  (549) 
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17+,19?/m1/s1

>  <rotatable bonds>  (549) 
2

>  <HBD>  (549) 
1

>  <HBA>  (549) 
4

>  <molwt>  (549) 
354.194342692

>  <pubchem cid>  (549) 
None

>  <species>  (549) 
T. corymbosa;T. divaricata;T. penduliflora

>  <references>  (549) 
34029654;25333996;30445827

>  <activities>  (549) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          2D

 46 54  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    4.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    5.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    6.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6590    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8825    4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    6.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    5.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    5.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    3.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    4.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    7.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    7.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    5.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 24 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 28 35  1  1
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 19 45  2  0
  9 46  1  0
  8  3  1  0
 46  5  1  0
  7 13  1  6
 16 12  1  0
 45 15  1  0
 37 20  1  0
 32 22  1  0
 44 36  1  0
 44 39  1  0
M  END
>  <canonical_smiles>  (550) 
CC[C@@H]1C[C@]2([H])C[C@@]3([H])[C@]1([H])N(CCC4=C3NC5=C4C=CC([C@@H]6C[C@]7([H])[C@@H](C(OC)=O)[C@](N(C)C/C7=C/C)([H])CC8=C6NC9=CC=CC=C89)=C5)C2([H])[H]

>  <name>  (550) 
Tabernamine

>  <InChI>  (550) 
InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29+,30+,32-,35+,36-,39-/m1/s1

>  <rotatable bonds>  (550) 
3

>  <HBD>  (550) 
2

>  <HBA>  (550) 
4

>  <molwt>  (550) 
616.3777267759999

>  <pubchem cid>  (550) 
5476758

>  <species>  (550) 
T. bufalina;T. chippii;T. corymbosa;T. divaricata;T. johnstonii;T. laeta

>  <references>  (550) 
http://dx.doi.org/10.1590/S0103-50532001000300008;27077800;30169038;621649;18797794;4031898;35074605

>  <activities>  (550) 
Acetylbutyrylcholinesterase inhibitory;Anticancer;Antileukemic;Antimicrobial;Antiproliferative;Butyrylcholinesterase;Cytotoxicity;Growth inhibitory;Reproducible;α-glucosidase inhibitory

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -5.5755    0.0215    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.6035    1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.7328    1.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8540   -1.3904    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   -0.5710   -0.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0677   -0.8030   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -1.2992    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8428   -0.0203    1.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3705    1.0330    0.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.9385   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    1.9771    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    1.5990   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.3950   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -0.7805   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.6386    0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.9971   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.2738   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.1885   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    0.8547   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -0.4159   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -1.3429   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -0.7477   -0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658    0.1763   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  8  3  1  0
 10  5  1  0
  7 14  1  6
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (551) 
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC

>  <name>  (551) 
Tabernanthine

>  <InChI>  (551) 
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1

>  <rotatable bonds>  (551) 
2

>  <HBD>  (551) 
1

>  <HBA>  (551) 
2

>  <molwt>  (551) 
310.20451345199996

>  <pubchem cid>  (551) 
6326116

>  <species>  (551) 
T. divaricata

>  <references>  (551) 
31724098;23944995

>  <activities>  (551) 
Cytotoxicity

$$$$

     RDKit          3D

 54 63  0  0  0  0  0  0  0  0999 V2000
   -0.3258   -0.2387    3.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.2332    3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    1.0404    2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    1.5747    1.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0352    0.3911    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.0463    1.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3464   -1.9699    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -1.4796    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -2.2966    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -1.3537   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -1.8984   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -1.4893   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.1418   -1.7845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.2380   -2.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    0.5397   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4952    1.1268   -0.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7438    1.8700    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.9132    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    3.6417    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5093    2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    2.0320   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    1.3605   -1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0516    2.3019   -2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    2.0552   -0.8877 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9871    1.2669   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    2.2743   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.0901    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.1309    0.4201 N   0  0  0  0  0  2  0  0  0  0  0  0
    1.7046   -3.6506    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -4.1988    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -3.3398    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -3.7651    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -5.1726    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -1.3204   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.6885   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    0.3934   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    0.6316    1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8332    1.9589    0.6877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4674    1.9669   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    2.2155   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.2425   -3.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    1.7504   -1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    3.1552    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    3.3164    0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857    2.2908    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    1.2678    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    1.4454    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -1.2934   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -2.2488   -2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.2412   -1.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -3.0161   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -2.8709   -4.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -1.9246   -4.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -1.1375   -2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 13  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 17 20  2  0
 16 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 10 27  2  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  0
 39 42  2  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 37 46  1  0
 46 47  1  0
 35 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 47  3  1  0
 38  4  1  0
 31  7  2  0
 28  8  1  0
 22 14  1  0
 24 15  1  0
 27 16  1  0
 50 34  1  0
 46 45  1  0
 54 48  1  0
M  RAD  1  28   2
M  END
>  <canonical_smiles>  (552) 
C/C=C1[C@@]2([H])C[C@@](C3=C4C(C(CCN(C5)[C@]6([H])[C@@]7(C(OC)=O)C[C@]5([H])C[C@]6([H])CC)=C7[N]4)=CC=C3OC)([H])C8=C(C[C@]([C@@]2(C(OC)=O)COC9)([H])[N@]9C\1)C%10=C(N8)C=CC=C%10

>  <name>  (552) 
Tabernaricatine D

>  <InChI>  (552) 
InChI=1S/C44H51N4O6/c1-6-25-16-24-19-43(41(49)52-4)39-29(14-15-47(20-24)40(25)43)28-12-13-34(51-3)36(38(28)46-39)31-17-32-26(7-2)21-48-23-54-22-44(32,42(50)53-5)35(48)18-30-27-10-8-9-11-33(27)45-37(30)31/h7-13,24-25,31-32,35,40,45H,6,14-23H2,1-5H3/b26-7-/t24-,25-,31+,32+,35-,40-,43+,44+/m0/s1

>  <rotatable bonds>  (552) 
5

>  <HBD>  (552) 
1

>  <HBA>  (552) 
8

>  <molwt>  (552) 
731.3808603519999

>  <pubchem cid>  (552) 
None

>  <species>  (552) 
T. corymbosa;T. divaricata

>  <references>  (552) 
32356659;25449423;23944995;29319316

>  <activities>  (552) 
Antiproliferative;Cytotoxicity;Inhibitory;Lysosomal acidification

$$$$

     RDKit          3D

 58 66  0  0  0  0  0  0  0  0999 V2000
    7.1433    0.4800    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187    0.5962    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.4213    0.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2179   -0.8447    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -1.2632    1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -2.6381    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -1.7492    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839    0.9301   -1.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1616   -0.5454   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -0.8250   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -0.1218   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.3557   -0.6209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2128    1.2689    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.5652    1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0120    2.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    2.3287    3.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    1.4255    2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.9888    1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.6850    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.2768    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.1196   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    0.6433   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077    0.1522   -0.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489   -0.7954   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6505   -0.6525   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594   -2.0509   -3.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927   -3.1775   -2.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -2.2455   -3.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663    0.8336    0.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5218    0.0193    1.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9529    0.1727    2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   -0.0717    3.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672    0.0662    4.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    0.5537    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -1.3100    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904   -0.5222   -0.1902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2618   -1.2367    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8854    0.1032    1.0728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9774    1.0126    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7642    2.4062    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    0.3438    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    0.7699    2.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.8406   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    2.0636    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    1.6111    0.9382 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5743   -0.9556   -0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -2.1890   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -2.1208   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -3.2840   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -4.4970   -2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -4.5418   -1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -3.4083   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    1.3786   -1.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    0.3341   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    2.4701   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    2.7165    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    3.9445    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    4.3955    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  3  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 23  1  6
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 31 34  2  0
 30 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  6
 39 40  1  0
 20 41  2  0
 41 42  1  0
 19 43  2  0
 12 44  1  0
 45 44  1  6
 11 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
  8 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 45  3  1  0
 48 10  1  0
 43 13  1  0
 42 18  1  0
 36 24  1  0
 38 29  1  0
 41 30  1  0
 56 45  1  0
 52 47  1  0
M  END
>  <canonical_smiles>  (553) 
OC[C@]1(C(OC)=O)[C@@](CC2=C([C@](C3=C(OC)C=C4C(C(CCN(C5CC(C)=O)[C@]6([H])[C@@]7(C(OC)=O)C[C@]5([H])C[C@]6([H])CC)=C7N4)=C3)([H])C[C@]/81[H])NC9=C2C=CC=C9)([H])N(C)CC8=C\C

>  <name>  (553) 
Tabernaricatine E

>  <InChI>  (553) 
InChI=1S/C47H58N4O7/c1-8-26-17-28-22-46(44(54)57-6)42-30(14-15-51(43(26)46)38(28)16-25(3)53)31-18-32(39(56-5)21-37(31)49-42)33-19-35-27(9-2)23-50(4)40(47(35,24-52)45(55)58-7)20-34-29-12-10-11-13-36(29)48-41(33)34/h9-13,18,21,26,28,33,35,38,40,43,48-49,52H,8,14-17,19-20,22-24H2,1-7H3/b27-9-/t26-,28-,33+,35+,38?,40-,43-,46+,47+/m0/s1

>  <rotatable bonds>  (553) 
8

>  <HBD>  (553) 
3

>  <HBA>  (553) 
9

>  <molwt>  (553) 
790.4305501959999

>  <pubchem cid>  (553) 
None

>  <species>  (553) 
T. corymbosa;T. divaricata

>  <references>  (553) 
23944995;29319316

>  <activities>  (553) 
Antiproliferative;Cytotoxicity

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -1.4256   -9.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -7.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -6.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -7.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -9.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -8.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  1
 20 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 21  3  1  0
  4 14  1  1
 22  5  1  0
 10  6  1  0
 28  8  1  0
M  END
>  <canonical_smiles>  (554) 
CC[C@]1([H])[C@@]2([H])[C@]3([H])C4=NC5=C([C@@]4(O)CCN2[C@@](CC(C)=O)([H])[C@](C1)([H])C3)C=C(OC)C=C5

>  <name>  (554) 
Tabernaricatine F

>  <InChI>  (554) 
InChI=1S/C23H30N2O3/c1-4-14-10-15-11-17-21(14)25(20(15)9-13(2)26)8-7-23(27)18-12-16(28-3)5-6-19(18)24-22(17)23/h5-6,12,14-15,17,20-21,27H,4,7-11H2,1-3H3/t14-,15-,17+,20+,21-,23-/m0/s1

>  <rotatable bonds>  (554) 
4

>  <HBD>  (554) 
1

>  <HBA>  (554) 
5

>  <molwt>  (554) 
382.22564281999996

>  <pubchem cid>  (554) 
None

>  <species>  (554) 
T. divaricata

>  <references>  (554) 
23944995

>  <activities>  (554) 
Cytotoxicity

$$$$

     RDKit          3D

 59 70  0  0  0  0  0  0  0  0999 V2000
   -6.9529   -0.7002   -6.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    0.3753   -5.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    0.1376   -4.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -0.2655   -4.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.4509   -6.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -0.4889   -3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.3147   -2.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    0.0809   -2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403    0.0335   -1.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -0.4325   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.8856    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.0073    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888   -1.5143    3.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099   -1.6213    3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -0.6595    1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -1.3829    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -2.1485    0.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4647   -3.1901   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -4.0510    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.4991   -1.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1689   -0.3165   -1.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3651    0.9353   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    0.5379   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.6717   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -0.5541    0.7938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4256    0.3515    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    1.6379    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    1.9486    1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    3.2267    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    2.5377    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    2.2101    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.9453    1.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    1.9940    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    2.1240    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    3.2628    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755    3.3704    1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531    4.4981    2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    4.2884    2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    0.8362    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347   -0.2139    1.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1360    0.1997    3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    0.5464    3.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -0.5340    1.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1405    0.7966    0.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2495    0.4946   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.0215   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494   -1.3530    0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -2.6802    0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9323   -2.7471    1.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0041   -3.5079    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221   -1.4702    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.9339    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    0.0243    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -2.0242    0.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1810   -3.0984    0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8169   -2.6345    2.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    0.3084   -3.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754    0.7091   -3.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655    2.0945   -3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 34 39  1  0
 39 40  1  0
 40 41  1  1
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  6
 31 52  1  0
 52 53  2  0
 25 54  1  0
 54 55  1  0
 55 56  1  1
  8 57  2  0
 57 58  1  0
 58 59  1  0
 57  3  1  0
 21  7  1  0
 21 10  1  0
 55 17  1  0
 20 24  1  1
 53 26  1  0
 44 33  1  0
 51 40  1  0
 43 47  1  6
 52 44  1  0
 48 50  1  6
 54 56  1  1
M  END
>  <canonical_smiles>  (555) 
COC1=C(O)C=C2C(NC3=C(C(OC)=O)C[C@@]4(CC)[C@H]5[C@]32CCN5[C@H](C6=C(OC)C=C(NC7=C(C(OC)=O)C[C@@]8(CC)[C@H]9[C@]7%10CCN9[C@@H]%11[C@@H](O%11)C8)C%10=C6)[C@@H]%12[C@H]4O%12)=C1OC

>  <name>  (555) 
Taberyunine D

>  <InChI>  (555) 
InChI=1S/C45H52N4O10/c1-8-42-17-21(38(51)56-6)34-44(11-13-49(40(42)44)37-28(19-42)58-37)23-14-20(27(53-3)16-25(23)46-34)30-33-36(59-33)43(9-2)18-22(39(52)57-7)35-45(10-12-48(30)41(43)45)24-15-26(50)31(54-4)32(55-5)29(24)47-35/h14-16,28,30,33,36-37,40-41,46-47,50H,8-13,17-19H2,1-7H3/t28-,30+,33+,36+,37-,40-,41-,42+,43+,44-,45-/m0/s1

>  <rotatable bonds>  (555) 
8

>  <HBD>  (555) 
3

>  <HBA>  (555) 
14

>  <molwt>  (555) 
808.368343864

>  <pubchem cid>  (555) 
None

>  <species>  (555) 
T. corymbosa;T. divaricata

>  <references>  (555) 
34500306;29758521

>  <activities>  (555) 
Cytotoxicity

$$$$

     RDKit          2D

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M  END
>  <canonical_smiles>  (556) 
C[C@@H](O1)[C@@]21[C@@]3([H])C[C@@H](C4=C5C(C(CCN([C@@]6(CC(C)=O)[H])[C@]7([H])[C@@]8(C(OC)=O)C[C@@]6([H])C[C@]7([H])CC)=C8N5)=CC=C4OC)C9=C(C[C@]%10([H])N(C)[C@H]2OC[C@@]%103C(OC)=O)C%11=C(N9)C=CC=C%11

>  <name>  (556) 
Taburnaemine B

>  <InChI>  (556) 
InChI=1S/C47H56N4O8/c1-8-25-18-26-21-45(43(53)56-6)40-29(15-16-51(41(25)45)33(26)17-23(2)52)28-13-14-34(55-5)37(39(28)49-40)31-19-35-46(44(54)57-7)22-58-42(47(35)24(3)59-47)50(4)36(46)20-30-27-11-9-10-12-32(27)48-38(30)31/h9-14,24-26,31,33,35-36,41-42,48-49H,8,15-22H2,1-7H3/t24-,25+,26-,31+,33-,35+,36+,41+,42+,45-,46+,47-/m1/s1

>  <rotatable bonds>  (556) 
7

>  <HBD>  (556) 
2

>  <HBA>  (556) 
10

>  <molwt>  (556) 
804.409814752

>  <pubchem cid>  (556) 
None

>  <species>  (556) 
T. corymbosa

>  <references>  (556) 
29319316

>  <activities>  (556) 
Antiproliferative

$$$$

     RDKit          2D

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M  END
>  <canonical_smiles>  (557) 
C[C@H](O1)[C@]21[C@@]3([H])C[C@@H](C4=C5C(C(CCN(C6=O)[C@]7([H])[C@@]8(C(OC)=O)C[C@@]6([H])C[C@]7([H])CC)=C8N5)=CC=C4OC)C9=C(C[C@]%10([H])N(C)[C@H]2OC[C@@]%103C(OC)=O)C%11=C(N9)C=CC=C%11

>  <name>  (557) 
Taburnaemine C

>  <InChI>  (557) 
InChI=1S/C44H50N4O8/c1-7-22-16-23-19-42(40(50)53-5)36-26(14-15-48(37(22)42)38(23)49)25-12-13-30(52-4)33(35(25)46-36)28-17-31-43(41(51)54-6)20-55-39(44(31)21(2)56-44)47(3)32(43)18-27-24-10-8-9-11-29(24)45-34(27)28/h8-13,21-23,28,31-32,37,39,45-46H,7,14-20H2,1-6H3/t21-,22-,23+,28-,31-,32-,37-,39-,42+,43-,44-/m0/s1

>  <rotatable bonds>  (557) 
5

>  <HBD>  (557) 
2

>  <HBA>  (557) 
9

>  <molwt>  (557) 
762.36286456

>  <pubchem cid>  (557) 
None

>  <species>  (557) 
T. corymbosa

>  <references>  (557) 
29319316

>  <activities>  (557) 
Antiproliferative

$$$$

     RDKit          2D

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    6.1169  -16.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400  -10.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -9.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -8.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8594   -8.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523   -7.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265  -10.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647  -13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750  -12.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2126  -11.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4228  -10.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7954  -11.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -8.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -8.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642   -6.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -6.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -3.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -6.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -5.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -7.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -7.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -9.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -8.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 18  1  6
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 26 29  2  0
 25 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  1
 34 35  1  0
 15 36  1  1
 15 37  1  0
 37 38  2  0
 14 39  1  0
  7 40  1  0
 40 41  2  0
 41 42  1  0
 43 42  1  1
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  6
 50 51  1  0
 51 52  1  0
 50 53  2  0
 41 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
  4  3  1  6
 46  4  1  0
 49  5  1  0
 39  8  2  0
 38 13  1  0
 31 19  1  0
 33 24  1  0
 37 25  1  0
 56 40  1  0
 49 43  1  0
 60 54  1  0
M  END
>  <canonical_smiles>  (558) 
C[C@H](O1)[C@]21[C@@]3([H])C[C@@H](C4=C(OC)C=C5C([C@](CCN([C@@]6(CC(C)=O)[H])[C@]7([H])[C@@]8(C(OC)=O)C[C@@]6([H])C[C@]7([H])CC)(O)C8=N5)=C4)C9=C(C[C@]%10([H])N(C)[C@H]2OC[C@@]%103C(OC)=O)C%11=C(N9)C=CC=C%11

>  <name>  (558) 
Taburnaemine D

>  <InChI>  (558) 
InChI=1S/C47H56N4O9/c1-8-25-16-26-21-44(42(53)57-6)39(25)51(34(26)15-23(2)52)14-13-46(55)31-17-28(35(56-5)20-33(31)49-40(44)46)29-18-36-45(43(54)58-7)22-59-41(47(36)24(3)60-47)50(4)37(45)19-30-27-11-9-10-12-32(27)48-38(29)30/h9-12,17,20,24-26,29,34,36-37,39,41,48,55H,8,13-16,18-19,21-22H2,1-7H3/t24-,25-,26+,29-,34+,36-,37-,39-,41-,44-,45-,46-,47-/m0/s1

>  <rotatable bonds>  (558) 
7

>  <HBD>  (558) 
2

>  <HBA>  (558) 
12

>  <molwt>  (558) 
820.4047293719999

>  <pubchem cid>  (558) 
None

>  <species>  (558) 
T. corymbosa

>  <references>  (558) 
32356659;29319316

>  <activities>  (558) 
Antiproliferative;Cytotoxicity;Lysosomal acidification

$$$$

     RDKit          3D

 56 65  0  0  0  0  0  0  0  0999 V2000
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    5.3988   -2.2954    0.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7595   -1.9039   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4800    1.0304   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2369    3.2956    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    2.3605    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0517   -0.3340    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -1.2640    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1609   -1.5324   -0.3888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6118   -0.1124   -0.9167 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2444   -1.7925   -2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -1.2948    2.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -0.4074    3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    0.1565    2.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -0.2453    4.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -0.9528    5.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -1.8446    4.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -2.0175    3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 13  1  1
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 19 22  2  0
 18 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 10 29  2  0
 29 30  1  0
  9 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 39 38  1  1
 39 40  1  0
 40 41  1  1
 41 42  1  0
 42 43  1  0
 41 44  2  0
 40 45  1  0
 45 46  1  0
 46 47  1  0
 39 48  1  0
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 37 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 49  3  1  0
 40  4  1  0
 33  7  1  0
 30  8  1  0
 24 14  1  0
 26 17  1  0
 29 18  1  0
 52 36  1  0
 48 47  1  0
 56 50  1  0
M  END
>  <canonical_smiles>  (559) 
C/C=C1[C@@]2([H])C[C@@H](C3=C4C(C(CCN([C@@H]5CO)[C@]6([H])[C@@]7(C(OC)=O)C[C@@]5([H])C[C@]6([H])CC)=C7N4)=CC=C3OC)C8=C(C[C@]([C@]2(C(OC)=O)COC9)([H])N9C\1)C%10=C(N8)C=CC=C%10

>  <name>  (559) 
Taburnaemine E

>  <InChI>  (559) 
InChI=1S/C45H54N4O7/c1-6-24-16-26-19-44(42(51)54-4)40-29(14-15-49(41(24)44)34(26)21-50)28-12-13-35(53-3)37(39(28)47-40)31-17-32-25(7-2)20-48-23-56-22-45(32,43(52)55-5)36(48)18-30-27-10-8-9-11-33(27)46-38(30)31/h7-13,24,26,31-32,34,36,41,46-47,50H,6,14-23H2,1-5H3/b25-7-/t24-,26+,31-,32+,34+,36-,41-,44+,45-/m0/s1

>  <rotatable bonds>  (559) 
6

>  <HBD>  (559) 
3

>  <HBA>  (559) 
9

>  <molwt>  (559) 
762.399250068

>  <pubchem cid>  (559) 
None

>  <species>  (559) 
T. corymbosa

>  <references>  (559) 
29319316

>  <activities>  (559) 
Antiproliferative

$$$$

     RDKit          3D

 55 64  0  0  0  0  0  0  0  0999 V2000
   -4.6488    1.4979    4.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    2.0738    3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931    1.3350    2.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1706    0.0666    2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.0497    2.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -2.3501    2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -0.1910    2.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.2243    1.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4757    1.2604   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2364    0.0322   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4012    2.7497    1.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545    2.6936    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    3.6275    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    3.5550    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    4.4294    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    4.2299    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  3  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 18 19  1  0
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 25 26  1  0
 24 27  2  0
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 29 20  1  0
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 53 42  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (560) 
OC[C@@]1(C(OC)=O)[C@@](CC2=C([C@@H](C3=C4C(C([C@@H]5CN([C@@H]6O5)C7[C@@]8(C(OC)=O)C[C@@]6([H])C[C@]7([H])CC)=C8N4)=CC=C3OC)C[C@]/91[H])NC%10=C2C=CC=C%10)([H])N(C)CC9=C\C

>  <name>  (560) 
Taburnaemine F

>  <InChI>  (560) 
InChI=1S/C44H52N4O7/c1-7-22-15-24-18-43(41(50)53-5)38-35(32-20-48(39(22)43)40(24)55-32)26-13-14-31(52-4)34(37(26)46-38)28-16-29-23(8-2)19-47(3)33(44(29,21-49)42(51)54-6)17-27-25-11-9-10-12-30(25)45-36(27)28/h8-14,22,24,28-29,32-33,39-40,45-46,49H,7,15-21H2,1-6H3/b23-8-/t22-,24+,28+,29+,32-,33-,39?,40+,43+,44-/m0/s1

>  <rotatable bonds>  (560) 
6

>  <HBD>  (560) 
3

>  <HBA>  (560) 
9

>  <molwt>  (560) 
748.3836000039998

>  <pubchem cid>  (560) 
None

>  <species>  (560) 
T. corymbosa

>  <references>  (560) 
29319316

>  <activities>  (560) 
Antiproliferative

$$$$

     RDKit          3D

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 43  3  1  0
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M  END
>  <canonical_smiles>  (561) 
OC[C@@]1(C(OC)=O)[C@@](CC2=C([C@@H](C3=C4C(C(CCN([C@@H]5CO)C6[C@@]7(C(OC)=O)C[C@@]5([H])C[C@]6([H])CC)=C7N4)=CC=C3OC)C[C@]/81[H])NC9=C2C=CC=C9)([H])N(C)CC8=C\C

>  <name>  (561) 
Taburnaemine G

>  <InChI>  (561) 
InChI=1S/C45H56N4O7/c1-7-24-17-26-20-44(42(52)55-5)40-29(15-16-49(41(24)44)34(26)22-50)28-13-14-35(54-4)37(39(28)47-40)31-18-32-25(8-2)21-48(3)36(45(32,23-51)43(53)56-6)19-30-27-11-9-10-12-33(27)46-38(30)31/h8-14,24,26,31-32,34,36,41,46-47,50-51H,7,15-23H2,1-6H3/b25-8-/t24-,26+,31+,32+,34+,36-,41?,44+,45-/m0/s1

>  <rotatable bonds>  (561) 
7

>  <HBD>  (561) 
4

>  <HBA>  (561) 
9

>  <molwt>  (561) 
764.4149001319998

>  <pubchem cid>  (561) 
None

>  <species>  (561) 
T. corymbosa

>  <references>  (561) 
29319316

>  <activities>  (561) 
Antiproliferative

$$$$

     RDKit          3D

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 50 39  1  0
 46 41  1  0
M  END
>  <canonical_smiles>  (562) 
OC[C@@]1(C(OC)=O)[C@@](CC2=C([C@@H](C3=CC=C4C(C(CCN(C5)[C@]6([H])[C@@]7(C(OC)=O)C[C@@]5([H])C[C@]6([H])CC)=C7N4)=C3)C[C@]/81[H])NC9=C2C=CC=C9)([H])N(C)CC8=C\C

>  <name>  (562) 
Taburnaemine H

>  <InChI>  (562) 
InChI=1S/C43H52N4O5/c1-6-25-16-24-20-42(40(49)51-4)38-29(14-15-47(21-24)39(25)42)31-17-27(12-13-35(31)45-38)30-18-33-26(7-2)22-46(3)36(43(33,23-48)41(50)52-5)19-32-28-10-8-9-11-34(28)44-37(30)32/h7-13,17,24-25,30,33,36,39,44-45,48H,6,14-16,18-23H2,1-5H3/b26-7-/t24-,25+,30-,33-,36+,39+,42-,43+/m1/s1

>  <rotatable bonds>  (562) 
5

>  <HBD>  (562) 
3

>  <HBA>  (562) 
7

>  <molwt>  (562) 
704.3937707639999

>  <pubchem cid>  (562) 
None

>  <species>  (562) 
T. corymbosa

>  <references>  (562) 
29319316

>  <activities>  (562) 
Antiproliferative

$$$$

     RDKit          3D

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   -4.8253    1.2848    2.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    0.7782    2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.9732    3.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  3  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 23  1  1
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 27 30  2  0
 26 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 20 37  1  1
 20 38  1  0
 38 39  2  0
 19 40  1  0
 12 41  1  0
 42 41  1  1
 11 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
  8 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 42  3  1  0
 45 10  1  0
 40 13  2  0
 39 18  1  0
 32 24  1  0
 34 25  1  0
 38 26  1  0
 53 42  1  0
 49 44  1  0
M  END
>  <canonical_smiles>  (563) 
OC[C@@]1(C(OC)=O)[C@@](CC2=C([C@@H](C3=C(OC)C=C4C([C@](CCN(C5)[C@]6([H])[C@@]7(C(OC)=O)C[C@@]5([H])C[C@]6([H])CC)(O)C7=N4)=C3)C[C@]/81[H])NC9=C2C=CC=C9)([H])N(C)CC8=C\C

>  <name>  (563) 
Taburnaemine I

>  <InChI>  (563) 
InChI=1S/C44H54N4O7/c1-7-25-15-24-20-42(40(50)54-5)38(25)48(21-24)14-13-44(52)32-16-28(35(53-4)19-34(32)46-39(42)44)29-17-31-26(8-2)22-47(3)36(43(31,23-49)41(51)55-6)18-30-27-11-9-10-12-33(27)45-37(29)30/h8-12,16,19,24-25,29,31,36,38,45,49,52H,7,13-15,17-18,20-23H2,1-6H3/b26-8-/t24-,25+,29-,31-,36+,38+,42+,43+,44+/m1/s1

>  <rotatable bonds>  (563) 
6

>  <HBD>  (563) 
3

>  <HBA>  (563) 
10

>  <molwt>  (563) 
750.399250068

>  <pubchem cid>  (563) 
None

>  <species>  (563) 
T. corymbosa

>  <references>  (563) 
29319316

>  <activities>  (563) 
Antiproliferative

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -4.9059    2.9784   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    1.8783   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.0884   -0.6246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1495   -0.0739   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    1.9873   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3596    1.0810   -0.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6923    1.9890    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    2.7903    0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    3.6860    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.0907    1.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9724   -2.4431    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -3.7103    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -3.8700    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -2.8287    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -1.5777    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  6
  8 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19  4  1  0
 20  6  1  0
 20 15  1  0
 22 16  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (564) 
CC[C@](C1)([H])C[C@]2([H])C[C@](C(OC)=O)(O)N(C3=C4CCN1[C@]23[H])C5=C4C=CC=C5

>  <name>  (564) 
Tacamine

>  <InChI>  (564) 
InChI=1S/C21H26N2O3/c1-3-13-10-14-11-21(25,20(24)26-2)23-17-7-5-4-6-15(17)16-8-9-22(12-13)18(14)19(16)23/h4-7,13-14,18,25H,3,8-12H2,1-2H3/t13-,14-,18-,21-/m1/s1

>  <rotatable bonds>  (564) 
2

>  <HBD>  (564) 
1

>  <HBA>  (564) 
5

>  <molwt>  (564) 
354.194342692

>  <pubchem cid>  (564) 
11024649

>  <species>  (564) 
T. corymbosa;T. eglandulosa

>  <references>  (564) 
https://doi.org/10.1016/S0040-4039(00)85724-X;25333996

>  <activities>  (564) 
Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   -0.0650    2.1778   -1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -0.4050    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -1.6779   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -2.5930   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -2.2586    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -1.0136    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -0.0883    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -0.2283   -0.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5613    1.1114   -0.1484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9113    0.6115    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 25  5  1  1
 25 26  1  0
 26 27  1  1
 27  3  1  0
 20  9  1  0
 25 10  1  0
 26 14  1  0
 24 19  1  0
M  CHG  2   5   1   6  -1
M  END
>  <canonical_smiles>  (565) 
CC[C@@]1([H])C[N+]([O-])(CCC2=C3N([C@@](O)(C4)C(OC)=O)C5=C2C=CC=C5)[C@]3([H])[C@]4([H])C1

>  <name>  (565) 
Tacamine-N-oxide

>  <InChI>  (565) 
InChI=1S/C21H26N2O4/c1-3-13-10-14-11-21(25,20(24)27-2)22-17-7-5-4-6-15(17)16-8-9-23(26,12-13)19(14)18(16)22/h4-7,13-14,19,25H,3,8-12H2,1-2H3/t13-,14-,19-,21-,23?/m1/s1

>  <rotatable bonds>  (565) 
2

>  <HBD>  (565) 
1

>  <HBA>  (565) 
5

>  <molwt>  (565) 
370.189257312

>  <pubchem cid>  (565) 
None

>  <species>  (565) 
T. corymbosa

>  <references>  (565) 
25333996

>  <activities>  (565) 
Cytotoxicity

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.9577    1.5272   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    0.1368    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.3937    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8745   -0.3778   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -1.2098   -0.7905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8481   -0.5602   -2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -1.0758   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -1.8216   -2.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -0.4926   -0.9275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -0.0426   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -0.0171   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    0.5092   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979    1.0375    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    1.0366    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.5081    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    0.3662    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.2518    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -0.6327    0.5829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3697    0.7952    0.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.5587    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    1.3737    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.6880    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -1.6616    1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 19 21  1  0
 21 22  1  0
  3 23  1  1
 20  3  1  0
 18  5  1  0
 17  9  1  0
 15 10  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (566) 
CC[C@@]1(C[C@@H]2CC(=O)N3C4=CC=CC=C4C5=C3[C@@H]2N(C1)CC5)O

>  <name>  (566) 
Tacamonidine

>  <InChI>  (566) 
InChI=1S/C19H22N2O2/c1-2-19(23)10-12-9-16(22)21-15-6-4-3-5-13(15)14-7-8-20(11-19)17(12)18(14)21/h3-6,12,17,23H,2,7-11H2,1H3/t12-,17+,19-/m0/s1

>  <rotatable bonds>  (566) 
1

>  <HBD>  (566) 
1

>  <HBA>  (566) 
4

>  <molwt>  (566) 
310.16812794399993

>  <pubchem cid>  (566) 
122179181

>  <species>  (566) 
T. corymbosa

>  <references>  (566) 
25919190

>  <activities>  (566) 
Growth inhibitory

$$$$

     RDKit          3D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.5588   -1.0469    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.0695    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.4502    1.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1660   -0.6116   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -1.2241   -0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3566   -0.5517   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -0.9509   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.6338   -2.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.4081   -1.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.0230   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.0602   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.5781   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    1.0645   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    1.0513    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.5341    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.3883    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -0.1978    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.5400    0.8070 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3004    0.8658    1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    1.0616    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    1.2058    2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.7129    2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 19 21  1  0
 21 22  1  0
 20  3  1  0
 18  5  1  0
 17  9  1  0
 15 10  1  0
 22 16  1  0
M  END
>  <canonical_smiles>  (567) 
CC[C@@H]1C[C@@H]2CC(=O)N3C4=CC=CC=C4C5=C3[C@@H]2N(C1)CC5

>  <name>  (567) 
Tacamonine

>  <InChI>  (567) 
InChI=1S/C19H22N2O/c1-2-12-9-13-10-17(22)21-16-6-4-3-5-14(16)15-7-8-20(11-12)18(13)19(15)21/h3-6,12-13,18H,2,7-11H2,1H3/t12-,13-,18-/m1/s1

>  <rotatable bonds>  (567) 
1

>  <HBD>  (567) 
0

>  <HBA>  (567) 
3

>  <molwt>  (567) 
294.17321332399996

>  <pubchem cid>  (567) 
9971698

>  <species>  (567) 
T. corymbosa

>  <references>  (567) 
25333996

>  <activities>  (567) 
Cytotoxicity

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
    3.1843    0.9172    2.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -0.2876    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.3888    0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9882   -0.9974   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -1.3099   -0.7749 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1488   -1.0802    0.4135 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1915   -2.6010   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -2.6771   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.3360   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.1750   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    0.8831   -0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.0649   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    1.9437   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    3.1711   -0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.5154   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -0.8631    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.4104    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -0.6376    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    0.7289    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.3286    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -0.5306   -1.9344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8282    0.9261   -1.7703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7322    1.0380   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21  5  1  1
 21 22  1  0
 22 23  1  1
 23  3  1  0
 16  9  1  0
 21 10  1  0
 22 13  1  0
 20 15  1  0
M  CHG  2   5   1   6  -1
M  END
>  <canonical_smiles>  (568) 
CC[C@@]1([H])C[N+]([O-])(CCC2=C3N(C(C4)=O)C5=C2C=CC=C5)[C@]3([H])[C@]4([H])C1

>  <name>  (568) 
Tacamonine-N-oxide

>  <InChI>  (568) 
InChI=1S/C19H22N2O2/c1-2-12-9-13-10-17(22)20-16-6-4-3-5-14(16)15-7-8-21(23,11-12)19(13)18(15)20/h3-6,12-13,19H,2,7-11H2,1H3/t12-,13-,19-,21?/m1/s1

>  <rotatable bonds>  (568) 
1

>  <HBD>  (568) 
0

>  <HBA>  (568) 
3

>  <molwt>  (568) 
310.168127944

>  <pubchem cid>  (568) 
None

>  <species>  (568) 
T. corymbosa

>  <references>  (568) 
25333996

>  <activities>  (568) 
Cytotoxicity

$$$$

     RDKit          3D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.3870    4.2024   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    3.6802   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.6173   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    2.1158   -0.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0678    1.4234   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.5378   -1.9958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4658   -0.7907   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.4614   -2.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.3488   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.0593    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -3.0624    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -3.5944    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -3.0693    2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -2.0713    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -1.5598    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -0.4796   -0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1497    0.7422    0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1332    0.7600    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    0.3476    1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.3015    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.0704    2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    1.1963   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    0.5599   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.1320    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.7643    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -0.2941    1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.9853   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -0.5226   -2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.7097   -2.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    1.9306   -2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 17 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 16 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 17  4  1  0
 29  6  1  0
 16  7  1  0
 28  8  1  0
 15 10  1  0
M  END
>  <canonical_smiles>  (569) 
C/C=C1[C@@]2([H])C[C@@H]3C4(N5)NC6=CC=CC=C6[C@@]4([C@@]2(C(OC)=O)COC(C)=O)CC5N3C/1

>  <name>  (569) 
Tacraline

>  <InChI>  (569) 
InChI=1S/C23H27N3O4/c1-4-14-11-26-18-9-16(14)21(20(28)29-3,12-30-13(2)27)22-10-19(26)25-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24-25H,9-12H2,1-3H3/b14-4+/t16-,18-,19?,21+,22-,23?/m1/s1

>  <rotatable bonds>  (569) 
3

>  <HBD>  (569) 
2

>  <HBA>  (569) 
7

>  <molwt>  (569) 
409.200156344

>  <pubchem cid>  (569) 
None

>  <species>  (569) 
T. chippii

>  <references>  (569) 
4031898

>  <activities>  (569) 
Antimicrobial

$$$$

     RDKit          3D

 34 40  0  0  0  0  0  0  0  0999 V2000
   -4.8835   -2.7106    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618   -1.4603   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -0.7186   -0.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    0.6392   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    0.7629   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.0504    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    3.1499   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904    2.9767   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645    1.7378   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -0.5134    0.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5723   -0.9945   -0.4836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5160    0.0112    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.9397    0.5673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3922   -1.8938   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -2.9059   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -2.2163    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.6639    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -0.7159    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -1.7853   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -0.8175   -2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    0.0974    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -0.8215    0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2887    0.2115   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436   -0.1568    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -1.3353    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.2817    2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.3838    1.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.7541    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    0.8378    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835    1.8514    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    2.7515   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    2.6256   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.6252   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.2322   -0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  2  0
 19 20  1  0
 13 21  1  6
 22 21  1  6
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
  9  4  1  0
 10  5  1  0
 10 18  1  1
 16 11  1  0
 27 22  1  0
 34 23  1  0
 33 32  2  0
M  END
>  <canonical_smiles>  (570) 
O=C(NC1=C2C=CC=C1)[C@]32[C@@]4([H])C[C@@]([H])(/C(CN4CC3)=C\C)C[C@@]5([H])C6=C(CCN5)C(C=CC=C7)=C7N6

>  <name>  (570) 
Taipinisine

>  <InChI>  (570) 
InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34)/b18-2-/t19-,25-,26+,29+/m0/s1

>  <rotatable bonds>  (570) 
2

>  <HBD>  (570) 
3

>  <HBA>  (570) 
3

>  <molwt>  (570) 
452.257611644

>  <pubchem cid>  (570) 
None

>  <species>  (570) 
T. corymbosa

>  <references>  (570) 
25333996

>  <activities>  (570) 
Cytotoxicity

$$$$

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.0795   -1.0980   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    0.1013   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -0.3220    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    1.1149    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    0.4331    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -0.7321    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -0.1755    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.8166    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -1.3209    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -0.7135    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.1685   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.4416   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    1.0137   -3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    1.4296   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.7041    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -0.3769   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.1474    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
>  <canonical_smiles>  (571) 
CC(C)CCCC(C)CCCC(C)CCCC

>  <name>  (571) 
Tetradecane, 2,6,10-trimethyl

>  <InChI>  (571) 
InChI=1S/C17H36/c1-6-7-11-16(4)13-9-14-17(5)12-8-10-15(2)3/h15-17H,6-14H2,1-5H3

>  <rotatable bonds>  (571) 
11

>  <HBD>  (571) 
0

>  <HBA>  (571) 
0

>  <molwt>  (571) 
240.28170115199998

>  <pubchem cid>  (571) 
85785

>  <species>  (571) 
T. catharinensis

>  <references>  (571) 
24660464

>  <activities>  (571) 
Antioxidant

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -2.2085   -3.5924   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -2.2710    0.0002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3685   -1.2533   -1.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0059   -1.2020   -2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -1.0967   -1.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.2282   -2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.0222   -2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.2372   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.4486    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    0.6360    1.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.5599    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    0.6737    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    0.5346    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    0.2781    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    0.1624   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    0.3025   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    0.3774   -0.7068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9652   -0.0542    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    0.2396   -0.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3718    0.1010    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    1.4151    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    2.6149    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    3.8881    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    1.5437    1.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -1.0198    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -2.2728    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  1
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 20 25  2  0
 25 26  1  0
 26  2  1  0
 19  3  1  0
 17  5  1  0
 16  8  1  0
 16 11  1  0
M  END
>  <canonical_smiles>  (572) 
C[C@H]1[C@]2([H])CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]2([H])C(C(OC)=O)=CO1

>  <name>  (572) 
Tetrahydroalstonine

>  <InChI>  (572) 
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1

>  <rotatable bonds>  (572) 
1

>  <HBD>  (572) 
1

>  <HBA>  (572) 
4

>  <molwt>  (572) 
352.1786926279999

>  <pubchem cid>  (572) 
72340

>  <species>  (572) 
T. bufalina;T. psorocarpa

>  <references>  (572) 
31302343;17405098

>  <activities>  (572) 
Inhibitory

$$$$

     RDKit          3D

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.6914    1.6791   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.4148   -2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -0.2709   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.1541   -0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -1.1130   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -1.4749    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.8463    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -0.9548    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -1.7076    2.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -1.8187    2.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.1542    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -0.3773    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.2785    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    0.5398   -0.6839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.9855   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    1.8214   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    2.0807   -1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.5169   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    0.6847    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    0.4276    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  4  1  0
 13  8  1  0
 20 12  1  0
 20 15  1  0
M  END
>  <canonical_smiles>  (573) 
OCC(O1)=CC=C1C2=NC=CC3=C2NC4=CC=CC=C43

>  <name>  (573) 
Tribulusterine

>  <InChI>  (573) 
InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2

>  <rotatable bonds>  (573) 
2

>  <HBD>  (573) 
2

>  <HBA>  (573) 
3

>  <molwt>  (573) 
264.089877624

>  <pubchem cid>  (573) 
4867627

>  <species>  (573) 
T. bufalina

>  <references>  (573) 
31302343

>  <activities>  (573) 
Inhibitory

$$$$

     RDKit          3D

 25 30  0  0  0  0  0  0  0  0999 V2000
   -1.6645    2.4963   -2.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    2.2458   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.9661   -0.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.1037   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.1712   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -1.3460   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -2.4170   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -2.3082    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.1468    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -0.7377    0.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1518    0.4758    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    1.1969    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.4481    0.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4152   -0.9964   -0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6839   -0.5234   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.5290   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -1.8518    0.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6465   -2.2329    1.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.3656    2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.0089    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -2.2691    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.8911    2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    2.5320   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    3.3225   -0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1397    4.1572   -1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 24 25  1  6
 24  2  1  0
 11  3  1  0
  9  4  1  0
 17 10  1  0
 10 22  1  1
 13 20  1  1
M  END
>  <canonical_smiles>  (574) 
O=C1N2C3=CC=CC=C3[C@]45C2=C([C@]6([H])[C@H](CC)[C@@]4([H])N(CC6)CC5)C[C@H]1O

>  <name>  (574) 
Tronoharine

>  <InChI>  (574) 
InChI=1S/C21H24N2O2/c1-2-12-13-7-9-22-10-8-21(18(12)22)15-5-3-4-6-16(15)23-19(21)14(13)11-17(24)20(23)25/h3-6,12-13,17-18,24H,2,7-11H2,1H3/t12-,13-,17+,18+,21-/m0/s1

>  <rotatable bonds>  (574) 
1

>  <HBD>  (574) 
1

>  <HBA>  (574) 
3

>  <molwt>  (574) 
336.18377800799993

>  <pubchem cid>  (574) 
101909537

>  <species>  (574) 
T. corymbosa

>  <references>  (574) 
25333996

>  <activities>  (574) 
Cytotoxicity

$$$$

     RDKit          3D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.3031    1.2108   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    0.1995    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -0.9261    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -1.0032    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    0.0142   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.1340   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.3355   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -1.5822    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -1.9728    0.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.5372   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.6568   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.0672    1.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  6  1  1  0
  9  4  1  0
M  END
>  <canonical_smiles>  (575) 
C1=CC=C2C(=C1)C(=CN2)CCN

>  <name>  (575) 
Tryptamine

>  <InChI>  (575) 
InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

>  <rotatable bonds>  (575) 
2

>  <HBD>  (575) 
2

>  <HBA>  (575) 
1

>  <molwt>  (575) 
160.100048384

>  <pubchem cid>  (575) 
1150

>  <species>  (575) 
T. elegans

>  <references>  (575) 
17262332

>  <activities>  (575) 


$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.6060   -0.4878    2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    0.5894    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.8015    0.7818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2990    2.0052   -0.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4575    1.4756   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    0.8554   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.4780   -1.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -0.6592    0.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2737   -0.4298   -0.6232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3930   -0.5825   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.1370   -2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.7408   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -3.0714   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -4.1333   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -3.8972    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6183    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.5808    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -0.1978    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    0.4321    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    1.6863    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    2.8155    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    3.9868    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    2.6273    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    3.7385    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  8  3  1  0
 20  4  1  0
 11  7  1  0
 19  9  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (576) 
CC[C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC

>  <name>  (576) 
Tubotaiwine

>  <InChI>  (576) 
InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1

>  <rotatable bonds>  (576) 
2

>  <HBD>  (576) 
1

>  <HBA>  (576) 
4

>  <molwt>  (576) 
324.18377800799993

>  <pubchem cid>  (576) 
13783720

>  <species>  (576) 
T. bufalina;T. chippii;T. divaricata;T. elegans;T. pachysiphon

>  <references>  (576) 
31302343;30169038;17262332;17265301;10678501;4031898;17191876

>  <activities>  (576) 
Analgesic;Antimicrobial;Antiproliferative;Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.2782   -1.3453    0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.2484   -0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3522    0.7944    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.6163    1.6423 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0503    0.9247    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    1.9005    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    1.3510    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -0.0080    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -0.2362   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.9500   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.0072   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.1326   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504   -1.3188   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -1.3406   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    1.8872   -0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -0.8794    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.6193   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.0202    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -1.4910    0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.8189   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.3079   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.7194   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 15  1  0
  8 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 20  2  1  0
 15  7  1  0
 14  9  1  0
 19 17  1  0
M  END
>  <canonical_smiles>  (577) 
O[C@@]1(C[C@](CCC2=C(C3=C(C=CC=C3)N2)CC4)([H])CN4C1)CC

>  <name>  (577) 
Velbanamine

>  <InChI>  (577) 
InChI=1S/C19H26N2O/c1-2-19(22)11-14-7-8-18-16(9-10-21(12-14)13-19)15-5-3-4-6-17(15)20-18/h3-6,14,20,22H,2,7-13H2,1H3/t14-,19-/m1/s1

>  <rotatable bonds>  (577) 
1

>  <HBD>  (577) 
2

>  <HBA>  (577) 
2

>  <molwt>  (577) 
298.20451345199996

>  <pubchem cid>  (577) 
273556

>  <species>  (577) 
T. bufalina

>  <references>  (577) 
31302343

>  <activities>  (577) 
Inhibitory

$$$$

     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -4.6195    3.2954    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    2.6817   -0.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0336    1.5373   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    0.4094    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -0.4157    0.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0517   -0.5600    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.4427    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.4399    0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3077    0.1077   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.2444   -1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -0.2141   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.2224   -0.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5534   -1.0448    0.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2872   -1.2435    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -1.2060    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    0.1501    0.8199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6678   -0.3930   -0.6164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4250    0.4073   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    1.6337   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    1.3177   -0.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7252   -0.1394    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.1711    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -1.2299   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.8040   -1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.8087   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -2.2016   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    0.6287   -0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8087    1.7902    0.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5605    2.6347   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.6477    1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -1.6134   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -1.8330   -1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -2.5554   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  6
 17 25  1  1
 13 26  1  6
 27  9  1  1
 27 28  1  0
 28 29  1  6
  8 30  1  1
  5 31  1  6
 31 32  2  0
 31 33  1  0
 28  2  1  0
 27  5  1  0
 13  8  1  0
 17 12  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (578) 
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

>  <name>  (578) 
Ursolic acid

>  <InChI>  (578) 
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

>  <rotatable bonds>  (578) 
1

>  <HBD>  (578) 
2

>  <HBA>  (578) 
2

>  <molwt>  (578) 
456.3603453959999

>  <pubchem cid>  (578) 
64945

>  <species>  (578) 
T. africana;T. chippii;T. contorta;T. divaricata;T. elegans;T. lonciflora;T. orientalis;T. ventricosa

>  <references>  (578) 
31274013;33459049;24241415;24241415;24241415;24241415;24241415;24241415

>  <activities>  (578) 
Anticolon cancer;Antileishmanial;Antimicrobial;Cytotoxicity

$$$$

     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.0404    0.2413   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    1.5978   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    1.9767   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    3.3859   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    3.5383    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.1703    0.3618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1833   -0.2524   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6382   -0.2831   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.5813   -2.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.3205    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -2.6151    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -3.6698    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -1.0581    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.8287   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.7037    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    1.7932    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    0.4329    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.4159   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -1.4865   -0.6783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.3840   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -0.1729    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.2327    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.6110    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.8306   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -2.2204   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  3  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15  5  1  0
 18  7  1  0
 21 17  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (579) 
C/C=C(CC1)\[C@]([C@]2(CO)C(OC)=O)([H])CN1CC3=C2NC4=C3C=CC=C4

>  <name>  (579) 
Vallesamine

>  <InChI>  (579) 
InChI=1S/C20H24N2O3/c1-3-13-8-9-22-10-15-14-6-4-5-7-17(14)21-18(15)20(12-23,16(13)11-22)19(24)25-2/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1

>  <rotatable bonds>  (579) 
2

>  <HBD>  (579) 
2

>  <HBA>  (579) 
4

>  <molwt>  (579) 
340.178692628

>  <pubchem cid>  (579) 
13783712

>  <species>  (579) 
T. bufalina;T. dichotoma;T. divaricata

>  <references>  (579) 
31302343;17265301;6484030;17191876

>  <activities>  (579) 
Convulsive;Cytotoxicity;Inhibitory;Spasmolytic

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.9951    3.0047    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665    2.9354    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    1.8482   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.7148   -0.9404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6184    1.2257   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.1893   -1.5795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6042    0.2642   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -0.8197   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.6294   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -1.3804    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -0.9272    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    0.2985    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    1.0552    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    0.6003    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.0876    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.9038   -1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -2.3094   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -1.1589   -1.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.2230   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.4584    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -0.7457    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -1.9257    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -2.2347    2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361   -0.1026    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    1.7569   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    0.8379   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  3 25  1  0
 25 26  2  0
 20  4  1  0
 18  6  1  0
 15  7  1  0
 14  9  1  0
M  END
>  <canonical_smiles>  (580) 
C/C=C([C@@]1([H])C[C@]2([H])C3=C(C4=CC=CC=C4N3)CCN2C=C1C(OC)=O)/C=O

>  <name>  (580) 
Vallesiachotamine

>  <InChI>  (580) 
InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19-/m1/s1

>  <rotatable bonds>  (580) 
3

>  <HBD>  (580) 
1

>  <HBA>  (580) 
4

>  <molwt>  (580) 
350.1630425639999

>  <pubchem cid>  (580) 
5384527

>  <species>  (580) 
T. bufalina;T. corymbosa;T. psorocarpa

>  <references>  (580) 
31302343;17405098;29758521

>  <activities>  (580) 
Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -5.0575   -1.1670   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.5536   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -1.1663   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2797   -1.6878   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -0.1098    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -0.4831    0.7297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5006    0.2772   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.2227    0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7682    0.8602   -0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6671    1.4551    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    0.7341    0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.2215    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    2.6799    0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355   -0.0351   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2215   -0.7804   -2.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.1594   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -2.1912   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.5475   -0.9190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012   -2.3595    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.8871   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -2.6871    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -2.2451    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    1.1146   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    2.4266   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    3.4788   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    3.2245   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    1.9248   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.8855   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  6
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 10 13  2  0
  9 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  1
  6 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 22  3  1  0
 18 17  1  0
 20 19  1  0
 28 23  1  0
M  END
>  <canonical_smiles>  (581) 
O=C1[C@@]2(O)N([C@@](C[C@@]([C@@H](C(OC)=O)[C@H](O)CC3)([H])[C@]3([H])C4)([H])N4CC2)C5=CC=CC=C15

>  <name>  (581) 
Vernavosine

>  <InChI>  (581) 
InChI=1S/C21H26N2O5/c1-28-20(26)18-14-10-17-22(11-12(14)6-7-16(18)24)9-8-21(27)19(25)13-4-2-3-5-15(13)23(17)21/h2-5,12,14,16-18,24,27H,6-11H2,1H3/t12-,14-,16+,17+,18+,21+/m0/s1

>  <rotatable bonds>  (581) 
1

>  <HBD>  (581) 
2

>  <HBA>  (581) 
7

>  <molwt>  (581) 
386.184171932

>  <pubchem cid>  (581) 
139044488

>  <species>  (581) 
T. corymbosa

>  <references>  (581) 
27759387;25454201

>  <activities>  (581) 
Cytotoxicity;Growth inhibitory

$$$$

     RDKit          3D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -3.3250    0.3637    2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -0.4426    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.3003    1.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9279    1.6781    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    1.6285    3.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    0.4012    3.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.1575    2.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.6047    1.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6712    0.1787    0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9696    1.5265    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.0164    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   -0.4041   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -0.7293    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -1.1579   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -1.2820   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -0.9707   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.5380   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.2813   -2.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -0.0075   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.0100   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.2262    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.1804   -2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.3717   -3.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.1634   -2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -0.3534   -3.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  8  3  1  0
 21  3  1  0
 11  7  1  0
 19  9  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (582) 
CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC

>  <name>  (582) 
Vincadifformine

>  <InChI>  (582) 
InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1

>  <rotatable bonds>  (582) 
2

>  <HBD>  (582) 
1

>  <HBA>  (582) 
4

>  <molwt>  (582) 
338.19942807199993

>  <pubchem cid>  (582) 
94255

>  <species>  (582) 
T. corymbosa;T. riedelii

>  <references>  (582) 
29758521;5639341

>  <activities>  (582) 
Cytotoxicity

$$$$

     RDKit          2D

 26 31  0  0  0  0  0  0  0  0999 V2000
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -6.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -7.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -8.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -8.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  7 10  2  0
  6 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  6
 16 15  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22  2  1  0
 14  3  1  0
 12  4  1  0
 16  6  1  0
 20 13  1  0
 21 26  1  0
M  END
>  <canonical_smiles>  (583) 
CN1[C@]2([C@]3(C[C@]4(C(OC)=O)[C@](C3)([N@@]5[C@]2(C[C@]4(/C(=C\C)/C5)[H])[H])[H])C=6C1=CC=CC6)[H]

>  <name>  (583) 
Vincamajicine

>  <InChI>  (583) 
InChI=1S/C22H26N2O2/c1-4-13-11-24-17-9-15(13)22(20(25)26-3)12-21(10-18(22)24)14-7-5-6-8-16(14)23(2)19(17)21/h4-8,15,17-19H,9-12H2,1-3H3/b13-4-/t15-,17-,18-,19+,21+,22+/m0/s1

>  <rotatable bonds>  (583) 
1

>  <HBD>  (583) 
0

>  <HBA>  (583) 
4

>  <molwt>  (583) 
350.199428072

>  <pubchem cid>  (583) 
122397670

>  <species>  (583) 
T. corymbosa

>  <references>  (583) 
25919190

>  <activities>  (583) 
Growth inhibitory

$$$$

     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.8828    2.0901   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    1.3023    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.7996   -0.1476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9851   -0.0740   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.8569   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -1.1079    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -1.4129    0.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.0897    1.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0433   -0.5324    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.8236    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -2.8901    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -2.4146    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -1.8708   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -2.8703   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -2.6336   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -1.3665   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -0.3780   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -0.5758   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    0.2337   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.6137   -0.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9981    1.9706   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    2.3995    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    3.2400    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    2.2469    1.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    3.0065    2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    1.9939   -1.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  6
  8  3  1  0
 21  3  1  0
 12  7  1  0
 19  9  1  0
 18 13  1  0
M  END
>  <canonical_smiles>  (584) 
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O

>  <name>  (584) 
(+)-Vincamine

>  <InChI>  (584) 
InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1

>  <rotatable bonds>  (584) 
2

>  <HBD>  (584) 
1

>  <HBA>  (584) 
5

>  <molwt>  (584) 
354.1943426919999

>  <pubchem cid>  (584) 
15376

>  <species>  (584) 
T. corymbose;T. rigida

>  <references>  (584) 
19217125;5639341

>  <activities>  (584) 
Biological

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.8475    0.9865   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.1690   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.2498   -1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    0.0526   -0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7306    0.5728    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    0.2820    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.2185    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.8901    1.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -1.4298   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4676   -0.9910    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -1.8893    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -3.1933    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4721   -0.0436    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.0755   -0.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.1923   -0.9204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8116    0.8603   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    1.6646   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.9632   -3.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    2.9477   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    3.4899   -3.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.2505    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    0.8214    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    0.4852    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -0.7630    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -1.6666    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    1.3297    0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.0624    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 17 23  1  1
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
  9  4  1  0
 18  4  1  0
 13  8  1  0
 16 10  1  0
 27 14  1  0
M  END
>  <canonical_smiles>  (585) 
CC(=O)[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)OC

>  <name>  (585) 
Vincinine

>  <InChI>  (585) 
InChI=1S/C22H26N2O5/c1-13(25)21-8-4-9-23-10-7-16-15-6-5-14(28-2)11-17(15)24(18(16)19(21)23)22(27,12-21)20(26)29-3/h5-6,11,19,27H,4,7-10,12H2,1-3H3/t19-,21+,22+/m1/s1

>  <rotatable bonds>  (585) 
3

>  <HBD>  (585) 
1

>  <HBA>  (585) 
7

>  <molwt>  (585) 
398.1841719319999

>  <pubchem cid>  (585) 
None

>  <species>  (585) 
T. cymosa

>  <references>  (585) 
34205626;34205626

>  <activities>  (585) 
Anticancer;Antiinflammatory;Antioxidant

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -5.2646   -7.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -7.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -3.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -2.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153   -2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  9 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12  3  1  0
  9  5  1  0
 13  8  1  0
 26  8  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (586) 
C/C=C\1/CN2CC[C@@]34[C@@]2(CC[C@H]1C3(CO)C(=O)OC)CC5=CC=CC=C45

>  <name>  (586) 
Vincophylline

>  <InChI>  (586) 
InChI=1S/C22H27NO3/c1-3-15-13-23-11-10-22-18-7-5-4-6-16(18)12-20(22,23)9-8-17(15)21(22,14-24)19(25)26-2/h3-7,17,24H,8-14H2,1-2H3/b15-3-/t17-,20-,21?,22-/m1/s1

>  <rotatable bonds>  (586) 
2

>  <HBD>  (586) 
1

>  <HBA>  (586) 
4

>  <molwt>  (586) 
353.199093724

>  <pubchem cid>  (586) 
44445385

>  <species>  (586) 
T. bufalina

>  <references>  (586) 
31302343

>  <activities>  (586) 
Inhibitory

$$$$

     RDKit          3D

 52 60  0  0  0  0  0  0  0  0999 V2000
    9.0012   -1.9573    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5509   -1.8319    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104   -0.3088    1.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8989   -0.1526   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.4291   -0.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8822    0.6644   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    0.5954   -0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3840    1.8049    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002    2.1610    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    3.2947    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    2.5189    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -0.6587    0.7956 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6182   -1.8795   -0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -2.5349   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.0498   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -0.7298   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    0.3705   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5287    0.7554   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1848    1.1619   -0.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0019    0.4820   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5156    0.1480   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0018    1.5135    0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2522    1.8216    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.4245   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    2.3277   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    3.0495   -2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    2.5708   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -0.7908    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.2355    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    0.4859    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    0.6834    1.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.1255    2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    0.0646    4.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.5874    5.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -1.1734    4.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -1.1144    3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -0.4575    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -0.7825   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -1.5045   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.8253   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -1.3314   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.5070   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3619   -1.8112   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 30 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 21 47  2  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  2  0
 13 52  1  0
 12  3  1  0
 52  5  1  0
 17  7  1  0
 51 16  1  0
 51 19  1  0
 39 22  1  0
 34 24  1  0
 46 38  1  0
 46 41  1  0
M  END
>  <canonical_smiles>  (587) 
CC[C@H]1C[C@H]2C[C@]3(C(OC)=O)[C@H]1[N@@](CCC4=C3NC5=CC([C@H]6C[C@@H]7C(C(OC)=O)[C@H](N(C)C/C7=C/C)CC8=C6NC9=CC=CC=C89)=C(OC)C=C45)C2

>  <name>  (587) 
Voacamine

>  <InChI>  (587) 
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1

>  <rotatable bonds>  (587) 
5

>  <HBD>  (587) 
2

>  <HBA>  (587) 
7

>  <molwt>  (587) 
704.393770764

>  <pubchem cid>  (587) 
11953931

>  <species>  (587) 
T. alba;T. arborea;T. chippii;T. corymbosa;T. divaricata;T. laeta

>  <references>  (587) 
http://dx.doi.org/10.1590/S0103-50532001000300008;32392600;http://www.ukm.my/jsm/pdf_files/SM-PDF-42-6-2013/01%20Heida%20Nadia.pdf;27448833;621649;32392600;18797794;4031898;17191876

>  <activities>  (587) 
Acetylbutyrylcholinesterase inhibitory;Antiaddictive;Antimicrobial;Antimycobacterial;Antioxidant;Cytotoxicity

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.4884    3.0227    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    2.2173    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.9165    0.7531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2780    1.8140   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    0.8833   -0.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1725   -0.3614   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -0.6334    0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7850    0.4998    1.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1009    1.7859    0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.6429   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    2.2366    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    1.0074    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.0981    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -0.5954   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -1.2870   -1.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -1.0521   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.1720   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.2605    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -0.1784   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.0530   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -1.4722   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224    0.2753   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    1.1669    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -1.8728    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -1.8517    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -3.0523   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -4.2454    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
  7 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (588) 
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC

>  <name>  (588) 
Voacangine

>  <InChI>  (588) 
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1

>  <rotatable bonds>  (588) 
3

>  <HBD>  (588) 
1

>  <HBA>  (588) 
4

>  <molwt>  (588) 
368.2099927559999

>  <pubchem cid>  (588) 
73255

>  <species>  (588) 
T. inconspicua;T. catharinensis;T. cymosa;T. heyneana;T. crassa;T. dichotoma;T. divaricata;T. australis;T. bufalina;T. elegans;T. laeta;T. pauciflora;T. alba;T. calcarea;T. psorocarpa;T. citrifolia;T. corymbosa;T. arborea

>  <references>  (588) 
http://dx.doi.org/10.1590/S0103-50532001000300008;31302343;32392600;32392600;http://www.ukm.my/jsm/pdf_files/SM-PDF-42-6-2013/01%20Heida%20Nadia.pdf;29689587;32356659;27448833;27448833;9626931;15911323;22313627;23872252;4714135;621649;12713407;24773071;http://dx.doi.org/10.1016/S0896-8446(03)00112-8;23569415;6635015;28100218;29754315;23983637;17405098;31305139;34205626;24660464;26231157;18797794;30445827;24748755;35075954;17191876;1423760;37423501;36675001

>  <activities>  (588) 
Acetylbutyrylcholinesterase inhibitory;Acetylcholinesterase inhibitory;Ambulatory;Analgesic;Antiaddictive;Antibacterial;Anticancer;Anticholinesterase;Anticholinesterasic;Antidepressant;Antifertility;Antiinflammatory;Antimycobacterial;Antinociceptive;Antioxidant;Antiproliferative;Antitumor;Antiviral;Apoptotic;Cidal;Cytotoxicity;Estrogenic;Genotoxicity;Growth inhibitory;Inhibitory;Lysosomal acidification;Scavenging;Spasmolytic

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.6816    2.9762    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    2.4429   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    0.8292   -0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0683    0.9728    0.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5427   -0.5708    0.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0699   -1.3993    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.7338    1.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -3.6115    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -0.8699    2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -0.5133    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -1.5806   -0.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -1.3890   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -2.2157   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948   -1.7190   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -0.4350    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    0.0457    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    1.3371    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.3662    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -0.1095    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    0.5436    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    0.7716    1.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    1.7864   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.6109   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.7792   -0.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    0.9493   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    0.2756   -1.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4765    0.6841   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -1.2235   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 26 28  1  0
 27  3  1  0
  4 24  1  6
 28  5  1  0
 20 10  1  0
 19 12  1  0
M  END
>  <canonical_smiles>  (589) 
CC[C@@H]1[C@H]2[C@]3(C(OC)=O)C4=NC5=CC=C(OC)C=C5C4(O)CC[N@]2C[C@@H](C1)C3

>  <name>  (589) 
Voacangine-7-hydroxyindolenine

>  <InChI>  (589) 
InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(25)28-3)18(14)24(12-13)8-7-22(26)16-10-15(27-2)5-6-17(16)23-19(21)22/h5-6,10,13-14,18,26H,4,7-9,11-12H2,1-3H3/t13-,14-,18-,21-,22?/m0/s1

>  <rotatable bonds>  (589) 
3

>  <HBD>  (589) 
1

>  <HBA>  (589) 
6

>  <molwt>  (589) 
384.204907376

>  <pubchem cid>  (589) 
None

>  <species>  (589) 
T. cymosa;T. divaricata

>  <references>  (589) 
34205626;34201900;17191876

>  <activities>  (589) 
Anticancer;Antiinflammatory;Antioxidant;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.2345    2.7346    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    2.2099    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.6195    1.1838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8440    0.1371    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -0.2396   -0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0840   -1.6362   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -1.5978   -2.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -2.7714   -3.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -2.7599   -0.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.1579   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.7065   -1.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    0.8387   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.3231    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    0.3456    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    0.8464    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    0.8511    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7453    1.3439    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    1.3515   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    1.3471   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.0791    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.8915    1.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -1.4304    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.6372    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.2410    1.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.5405    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -0.6266   -0.9751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0730    0.7492   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    0.1062   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 26 28  1  0
 27  3  1  0
 24  4  1  0
 28  5  1  0
 20 10  1  0
 19 12  1  0
M  END
>  <canonical_smiles>  (590) 
CC[C@@H]1C2[C@]3(C(OC)=O)C4=NC5=C(C=C(OC)C=C5)C4(O)CC[N@]2C[C@@H](C1)C3

>  <name>  (590) 
Voacangine hydroxyindolenine

>  <InChI>  (590) 
InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(25)28-3)18(14)24(12-13)8-7-22(26)16-10-15(27-2)5-6-17(16)23-19(21)22/h5-6,10,13-14,18,26H,4,7-9,11-12H2,1-3H3/t13-,14-,18?,21-,22?/m0/s1

>  <rotatable bonds>  (590) 
3

>  <HBD>  (590) 
1

>  <HBA>  (590) 
6

>  <molwt>  (590) 
384.204907376

>  <pubchem cid>  (590) 
634039

>  <species>  (590) 
T. australis;T. corymbosa;T. divaricata;T. laeta;T. penduliflora

>  <references>  (590) 
34029654;15911323;23944995;29758521;18797794

>  <activities>  (590) 
Acetylbutyrylcholinesterase inhibitory;Anticholinesterase;Cytotoxicity;Inhibitory

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -5.2065   -1.2876    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   -2.1479    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -1.8562    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -2.6894    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -1.7528   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.5940   -1.0917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0464    0.2603   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.0004   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.7273    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -1.2405    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.9595    1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -0.5156    1.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9138    0.3533    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    0.8657   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    1.5421   -1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.4120    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    1.5080    1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.3563   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    3.4499    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -0.7526    1.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -0.0508    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    0.2018    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211    0.9518   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    1.4660   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.1840   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.4361   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -1.4136    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 12  3  1  0
 10  5  1  0
 13  6  1  0
 26  8  1  0
 26 21  1  0
M  END
>  <canonical_smiles>  (591) 
C/C=C\1/CN2[C@@H]3CC4=C(C2C[C@H]1C3(CO)C(=O)OC)N(C5=CC=CC=C45)C

>  <name>  (591) 
Voachalotine

>  <InChI>  (591) 
InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18?,19-,22?/m1/s1

>  <rotatable bonds>  (591) 
2

>  <HBD>  (591) 
1

>  <HBA>  (591) 
5

>  <molwt>  (591) 
366.194342692

>  <pubchem cid>  (591) 
11969553

>  <species>  (591) 
T. australis;T. bufalina;T. catharinensis;T. laeta

>  <references>  (591) 
15911323;21892126;30599414;23983637;30411487;24660464;18797794;35075954

>  <activities>  (591) 
Acetylbutyrylcholinesterase inhibitory;Analgesic;Anticholinesterase;Anticholinesterasic;Anticrotalic;Antiinflammatory;Antileishmanial;Antimycobacterial;Antioxidant;Antiproliferative;Antitumor;Antitumoral;Cytotoxicity;Scavenging;Trypanocidal

$$$$

     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.8205    1.9610   -4.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.8970   -3.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    0.9918   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.1241   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.5068   -0.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.2236   -1.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8601   -0.9017   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -0.2206   -1.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3878    0.5455    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    1.5437    0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -0.4938    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.4833    2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -1.5488    2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -1.4633    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.2168    0.8185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1664   -0.1123    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    0.0066    0.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9123   -1.1003    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -2.4547    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -3.3423    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641   -2.8527    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -1.4927    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -0.6160    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.7987    0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    1.6152    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    1.2217    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    2.4299    0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  9 15  1  0
 15 16  1  1
 17 16  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  8  3  1  0
 15  5  1  0
 17  6  1  0
 26 17  1  0
 23 18  1  0
M  END
>  <canonical_smiles>  (592) 
C/C=C1CN2[C@H]3C[C@@H]\1C(O)(C(OC)=O)[C@@H]2C[C@]34C5=CC=CC=C5N(C)C4=O

>  <name>  (592) 
Voachalotine oxindole

>  <InChI>  (592) 
InChI=1S/C21H24N2O4/c1-4-12-11-23-16-9-14(12)21(26,19(25)27-3)17(23)10-20(16)13-7-5-6-8-15(13)22(2)18(20)24/h4-8,14,16-17,26H,9-11H2,1-3H3/b12-4+/t14-,16-,17-,20-,21?/m0/s1

>  <rotatable bonds>  (592) 
1

>  <HBD>  (592) 
1

>  <HBA>  (592) 
5

>  <molwt>  (592) 
368.173607248

>  <pubchem cid>  (592) 
5378070

>  <species>  (592) 
T. laeta

>  <references>  (592) 
18797794

>  <activities>  (592) 
Acetylbutyrylcholinesterase inhibitory

$$$$

     RDKit          3D

 54 63  0  0  0  0  0  0  0  0999 V2000
    1.1683    2.4552    1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    2.4787    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    1.0918    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    0.7014    1.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3045    1.7360    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.7373   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.8091   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    2.6968   -2.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    3.7714   -3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    3.9002   -0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    0.5824   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.4192    0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7394   -0.7379    0.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9707   -1.5299    1.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -1.8719    2.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.7051    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -0.8086    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.0495    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -1.1203    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.9950    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.0590    0.6928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7782   -2.5813    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -3.2084    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -2.5559    2.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.4394    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.0985    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594   -0.3776    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -1.0310    3.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0859   -1.3464    3.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0453   -0.0287    1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    0.5414   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602    1.0663   -0.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894    1.5460   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    2.1110   -3.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    2.4752   -4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    2.2606   -4.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155    1.6945   -3.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    1.3183   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.7470   -0.6259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3639    1.3218    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    0.9422   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.7867   -0.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4894   -0.2436   -1.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -1.3323   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.5484    2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229   -0.7252    2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.0401    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    0.0127   -1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -1.3522   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -1.5950   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.8772    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -3.8284   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946   -3.5713   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471   -2.3103   -2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  6 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 26 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 39 42  1  0
 42 43  1  6
 43 44  1  0
 16 45  1  0
 14 46  1  0
 46 47  1  0
 11 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 50 12  1  0
 13  4  1  0
 12 47  1  1
 45  4  1  0
 38 33  1  0
 39 31  1  0
 42 21  1  0
 44 19  1  0
 43 41  1  0
M  END
>  <canonical_smiles>  (593) 
OCC[C@]35CC(C(OC)=O)=C([C@]42[C@H]3N(CC(CCC9=C[C@@]8(CCO)CC(C(OC)=O)=C7NC6=CC=CC=C6[C@@](CC%10)7[C@H]8N%10C9)C5)CC4)NC1=C2C=CC=C1

>  <name>  (593) 
Voacinol

>  <InChI>  (593) 
InChI=1S/C44H52N4O6/c1-53-37(51)29-23-41(15-19-49)21-27(25-47-17-13-43(39(41)47)31-7-3-5-9-33(31)45-35(29)43)11-12-28-22-42(16-20-50)24-30(38(52)54-2)36-44(14-18-48(26-28)40(42)44)32-8-4-6-10-34(32)46-36/h3-10,21,28,39-40,45-46,49-50H,11-20,22-26H2,1-2H3/t28?,39-,40-,41-,42-,43-,44-/m0/s1

>  <rotatable bonds>  (593) 
9

>  <HBD>  (593) 
4

>  <HBA>  (593) 
10

>  <molwt>  (593) 
732.3886853839998

>  <pubchem cid>  (593) 
None

>  <species>  (593) 
T. pachysiphon

>  <references>  (593) 
33112136

>  <activities>  (593) 
Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.6692   -0.2120    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497   -0.2830    1.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2167   -1.8953    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.2369   -0.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9909    0.1825    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -1.1437    0.8391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.6818   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -1.2859    2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -1.0174    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.8021   -0.3778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5967    0.2990   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -1.1511   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -1.1099   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.2539   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    3.0104   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    4.4237   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    2.8976   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    0.3630   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.3841    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.4464    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    0.2636   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    0.7435   -1.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.3915   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -0.2304   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -0.9505   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161   -1.5537    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -1.4766   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -1.0460    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  6
 14 15  1  0
 15 16  1  0
 14 17  2  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 20  1  0
 22 18  1  0
 19  9  1  0
  4 13  1  6
 12  7  1  0
M  END
>  <canonical_smiles>  (594) 
O[C@H](C)[C@@H]4C(N(C5)CC3)[C@](CC5C4)(C(OC)=O)C2=C3C1=C(N2[H])C=CC(OC)=C1

>  <name>  (594) 
Voacristina

>  <InChI>  (594) 
InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13?,16-,20?,22-/m1/s1

>  <rotatable bonds>  (594) 
3

>  <HBD>  (594) 
2

>  <HBA>  (594) 
5

>  <molwt>  (594) 
384.204907376

>  <pubchem cid>  (594) 
None

>  <species>  (594) 
T. divaricata

>  <references>  (594) 
23944995

>  <activities>  (594) 
Cytotoxicity

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0230    2.7771   -0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    1.7325   -0.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8930    1.7834   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.3677   -0.8823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7454    0.5497   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.7909    0.1814 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6328   -1.9405   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -2.1901   -1.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -3.3547   -2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -2.8939    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074   -0.6137    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    0.6478   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.2156   -1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.6193    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.3454    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    1.4440    0.9581 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    1.0904    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.4219    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -0.6655    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.9293    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.5387    0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -1.0114    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    0.3385   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    1.0922   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.5487   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    1.3601   -0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3079    0.8105   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -0.8093    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -1.5630    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  7 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 11 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 22  1  0
 23 12  1  0
 16  5  1  0
 20  6  1  0
  4 19  1  1
M  END
>  <canonical_smiles>  (595) 
O[C@H](C)[C@@H]5C3[C@]4(C(OC)=O)C(C(O)2CCN3CC(C5)C4)=NC1=C2C=C(OC)C=C1

>  <name>  (595) 
Voacristina hydroxyindolenina

>  <InChI>  (595) 
InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(26)29-3)18(15)24(11-13)7-6-22(27)16-9-14(28-2)4-5-17(16)23-19(21)22/h4-5,9,12-13,15,18,25,27H,6-8,10-11H2,1-3H3/t12-,13?,15-,18?,21+,22?/m1/s1

>  <rotatable bonds>  (595) 
3

>  <HBD>  (595) 
2

>  <HBA>  (595) 
7

>  <molwt>  (595) 
400.19982199599997

>  <pubchem cid>  (595) 
None

>  <species>  (595) 
T. divaricata

>  <references>  (595) 
23944995

>  <activities>  (595) 
Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.3528    2.6560    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    1.3474    1.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3761    0.1338    0.3460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8757    0.5857   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -0.0745   -2.1648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0250   -1.1285   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.7171   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7953    0.6776    0.4022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7265    1.5980   -0.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    1.0443   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    2.3970   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    1.6923   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.4758   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.5454   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.3773    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.9431    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.2412   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    0.9391   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    0.4696   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -0.6956    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.4097    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    1.1725   -0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    0.6571    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -1.7869    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.5988    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -3.0125    0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -4.1319    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    1.3340    2.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
  7 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
  2 28  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (596) 
C[C@@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O

>  <name>  (596) 
Voacristine

>  <InChI>  (596) 
InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16+,20-,22+/m0/s1

>  <rotatable bonds>  (596) 
3

>  <HBD>  (596) 
2

>  <HBA>  (596) 
5

>  <molwt>  (596) 
384.2049073759999

>  <pubchem cid>  (596) 
196982

>  <species>  (596) 
T. cymosa;T. calcarea;T. ventricosa;T. officinalis;T. bufalina;T. inconspicua;T. heyneana;T. crassa;T. corymbosa;T. divaricata;T. catharinensis

>  <references>  (596) 
34205626;31302343;35052998;25687604;12713407;23944995;11509989;29758521;24660464;33459049;34933610;17191876;36675001;37764440

>  <activities>  (596) 
Anticancer;Antiinflammatory;Antileishmanial;Antimicrobial;Antioxidant;Cytotoxicity;Inhibitory;Uterotrophic

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.6121  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 14 29  1  0
 13  4  1  0
 29  6  1  0
 19  8  1  0
 22 17  1  0
 28 21  1  0
M  END
>  <canonical_smiles>  (597) 
C[C@H](O)[C@]1([H])C[C@]2([H])C[C@@]3(C(OC)=O)[C@]1([H])N(CCC4(O)C3=NC5=C4C=C(OC)C=C5)C2

>  <name>  (597) 
Voacristine hydroxyindolenine

>  <InChI>  (597) 
InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(26)29-3)18(15)24(11-13)7-6-22(27)16-9-14(28-2)4-5-17(16)23-19(21)22/h4-5,9,12-13,15,18,25,27H,6-8,10-11H2,1-3H3/t12-,13+,15-,18+,21+,22?/m0/s1

>  <rotatable bonds>  (597) 
3

>  <HBD>  (597) 
2

>  <HBA>  (597) 
7

>  <molwt>  (597) 
400.19982199599997

>  <pubchem cid>  (597) 
634039

>  <species>  (597) 
T. catharinensis;T. corymbosa;T. heyneana;T. penduliflora

>  <references>  (597) 
32356659;34029654;11509989;23983637

>  <activities>  (597) 
Anticholinesterasic;Antioxidant;Cytotoxicity;Inhibitory;Lysosomal acidification;Scavenging;Uterotrophic

$$$$

     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.8029   -2.1976    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.8583    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -0.9920    0.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0248   -1.8113   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -1.1885   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.6909   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.6725   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    1.6277   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    2.0164   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    1.2006   -0.2305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.2523    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    1.6113   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    0.4297   -0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1916   -0.9034   -0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3017   -0.1927   -1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    0.1546    0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.9683   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    2.1537    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.1570    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    0.9397    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -0.2402    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.2545    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -1.2156   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -2.6388    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 13 16  1  1
  7 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 11  3  1  0
 14  3  1  0
 23  6  1  0
 22 17  1  0
M  END
>  <canonical_smiles>  (598) 
CC[C@]12CCC3=C(CCN(C1)C[C@@H]([C@H]2O)O)C4=CC=CC=C4N3C

>  <name>  (598) 
Voafinidine

>  <InChI>  (598) 
InChI=1S/C20H28N2O2/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18(23)19(20)24/h4-7,18-19,23-24H,3,8-13H2,1-2H3/t18-,19+,20-/m0/s1

>  <rotatable bonds>  (598) 
1

>  <HBD>  (598) 
2

>  <HBA>  (598) 
4

>  <molwt>  (598) 
328.21507813600005

>  <pubchem cid>  (598) 
11121012

>  <species>  (598) 
T. divaricata

>  <references>  (598) 
31724098;12929658

>  <activities>  (598) 
Biological

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.8772   -0.9383    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.4117    1.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.5543    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -1.1616    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -1.1723   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -0.5735   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    0.0432   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    0.0396   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    0.5534   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    0.2637    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    0.6456    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -0.0599    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -0.4395    0.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0850   -1.9760   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -2.5225   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.1257   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    1.5590   -1.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    2.0807   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    1.2987   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.8558    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    1.2218   -0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8999   -0.4176    0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1559    0.5401    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  1
 10  2  1  0
  8  3  1  0
 19  9  1  0
 22 13  1  0
 23 21  1  0
M  END
>  <canonical_smiles>  (599) 
CN1C2=CC=CC=C2C3=C1CC[C@]4(CC)CN(CC3)C[C@H]5[C@@H]4O5

>  <name>  (599) 
Voafinidine epoxide

>  <InChI>  (599) 
InChI=1S/C20H26N2O/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18-19(20)23-18/h4-7,18-19H,3,8-13H2,1-2H3/t18-,19-,20+/m0/s1

>  <rotatable bonds>  (599) 
1

>  <HBD>  (599) 
0

>  <HBA>  (599) 
3

>  <molwt>  (599) 
310.20451345199996

>  <pubchem cid>  (599) 
None

>  <species>  (599) 
T. divaricata

>  <references>  (599) 
37764440

>  <activities>  (599) 
Cytotoxicity

$$$$

     RDKit          3D

 50 62  0  0  0  0  0  0  0  0999 V2000
   -4.5015    2.7183    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    1.5111    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.3785    1.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4646   -0.8497    0.3586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6043   -1.9158    1.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.4442    2.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -1.3254    3.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8756    0.0797    2.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6421    0.1747    3.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    0.7998    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    1.2869    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    2.2643   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -0.1973   -0.4150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4430   -0.6388   -0.8313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2953   -2.1456   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -2.7145    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.0810   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    0.2420   -2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.9758   -3.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    1.5514   -4.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.4024   -3.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.6569   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.5017   -1.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    0.7622   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.8148   -0.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0705    2.4836   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    1.6931   -1.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    0.5300   -1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    0.4054   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.3538    0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7886    0.2186   -0.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5294   -1.1139   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.7489    0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -0.6982    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517   -0.7891    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.3700    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    1.5916    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    1.6453    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380    0.5113    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -1.7277    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -3.0713    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -4.0208    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -5.3447    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -3.4355    0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -0.7046   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.3716    0.5536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2657    1.1730    0.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0436    2.3784    1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.7056    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.2527    2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  3 10  1  0
 10 11  1  0
 11 12  1  0
 13 11  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 27  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 40 45  1  0
 30 46  1  0
 46 47  1  0
 47 48  1  1
 48 49  1  0
 49 50  1  0
 22 17  1  0
 23 13  1  0
 47 25  1  0
 46 50  1  1
 14  4  1  0
  8  3  1  0
  9  7  1  0
 25 12  1  0
 46 45  1  0
 39 34  1  0
 39 31  1  0
 16  5  1  0
 31 29  1  6
M  END
>  <canonical_smiles>  (600) 
CC[C@@]6([C@@H]5N%12C[C@@H]7[C@H]6O7)CC(C8)[C@H]2[C@]5(CC%12)C1=CC=CC=C1N2C[C@]38CN(CC%13)[C@H]([C@]%11%13C(NC%10=CC=CC=C%10%11)=C(C(OC)=O)C9)[C@]49[C@H]3OCC4

>  <name>  (600) 
Voafoline

>  <InChI>  (600) 
InChI=1S/C42H48N4O4/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30-33(39)50-30)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(47)48-2)20-40(36(41)45)14-17-49-37(38)40/h4-11,24,30,32-33,35-37,43H,3,12-23H2,1-2H3/t24?,30-,32+,33-,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1

>  <rotatable bonds>  (600) 
2

>  <HBD>  (600) 
1

>  <HBA>  (600) 
8

>  <molwt>  (600) 
672.3675560160001

>  <pubchem cid>  (600) 
None

>  <species>  (600) 
T. pachysiphon

>  <references>  (600) 
33112136

>  <activities>  (600) 
Cytotoxicity

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.2200    2.9086    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    1.8327   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    0.6229   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2303    1.0774    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.8493   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.7560   -0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    1.0736   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    1.9151   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    1.3317   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -0.0311   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -0.8162   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.3016   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -1.1360   -0.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3534   -0.2379   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -0.6905   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -2.3930   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -2.5055   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.5400   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.6189   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -1.3443    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -1.1805    1.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6959    0.2958    0.7817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1434    0.2677    2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -1.1354    1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  1
 13 24  1  1
 19  3  1  0
 22  3  1  0
 14  5  1  0
 12  7  1  0
 23 21  1  0
M  END
>  <canonical_smiles>  (601) 
CC[C@]12CC3=NC4=CC=CC=C4[C@@](C3=O)(CCN(C1)C[C@@H]5[C@H]2O5)O

>  <name>  (601) 
Voaharine

>  <InChI>  (601) 
InChI=1S/C19H22N2O3/c1-2-18-9-14-16(22)19(23,12-5-3-4-6-13(12)20-14)7-8-21(11-18)10-15-17(18)24-15/h3-6,15,17,23H,2,7-11H2,1H3/t15-,17-,18+,19-/m1/s1

>  <rotatable bonds>  (601) 
1

>  <HBD>  (601) 
1

>  <HBA>  (601) 
5

>  <molwt>  (601) 
326.1630425639999

>  <pubchem cid>  (601) 
101243263

>  <species>  (601) 
T. divaricata

>  <references>  (601) 
12929658

>  <activities>  (601) 
Biological

$$$$

     RDKit          3D

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.5466    2.2560   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.6857    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.2472   -0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5164    0.4115   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    1.3554   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    2.4787    0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    0.9783    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    1.3576    0.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.6538    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    0.7023    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -0.0573    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -0.9272    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.9819   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -0.2023   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.0360   -0.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4751   -1.2732   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -1.4230    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.5956    0.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -0.3734    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.9591   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -2.0971   -0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9486   -0.4893   -0.4613 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5299   -1.1673   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    0.4560   -2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  6
 15 24  1  6
 19  3  1  0
 22  3  1  0
 15  7  1  0
 14  9  1  0
 23 21  1  0
M  END
>  <canonical_smiles>  (602) 
CC[C@]12CC(=O)C3=NC4=CC=CC=C4[C@@]3(CCN(C1)C[C@@H]5[C@H]2O5)O

>  <name>  (602) 
Voalenine

>  <InChI>  (602) 
InChI=1S/C19H22N2O3/c1-2-18-9-14(22)16-19(23,12-5-3-4-6-13(12)20-16)7-8-21(11-18)10-15-17(18)24-15/h3-6,15,17,23H,2,7-11H2,1H3/t15-,17-,18+,19-/m1/s1

>  <rotatable bonds>  (602) 
1

>  <HBD>  (602) 
1

>  <HBA>  (602) 
5

>  <molwt>  (602) 
326.1630425639999

>  <pubchem cid>  (602) 
10860385

>  <species>  (602) 
T. divaricata

>  <references>  (602) 
12929658;17191876

>  <activities>  (602) 
Biological;Cytotoxicity

$$$$

     RDKit          3D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -3.7000    2.3975    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    1.8517   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    0.5378   -0.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4915    0.8474    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    1.3242   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.8664   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -0.3637   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -1.4483   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -0.8921   -1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -1.3719   -1.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -0.2024   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -1.5516    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -1.8090    0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8103   -0.2278    0.6285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9089   -0.7514    1.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -0.4071   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -1.3611   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -1.0821    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    0.1468    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    1.1112    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.8195    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    1.5660    0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 11  3  1  0
 14  3  1  0
 22  6  1  0
 15 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (603) 
CC[C@]12CCC3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3

>  <name>  (603) 
Voaphylline

>  <InChI>  (603) 
InChI=1S/C19H24N2O/c1-2-19-9-7-16-14(13-5-3-4-6-15(13)20-16)8-10-21(12-19)11-17-18(19)22-17/h3-6,17-18,20H,2,7-12H2,1H3/t17-,18-,19+/m1/s1

>  <rotatable bonds>  (603) 
1

>  <HBD>  (603) 
1

>  <HBA>  (603) 
2

>  <molwt>  (603) 
296.188863388

>  <pubchem cid>  (603) 
10469868

>  <species>  (603) 
T. bufalina;T. chippii;T. corymbosa;T. dichotoma;T. divaricata;T. officinalis

>  <references>  (603) 
31302343;25687604;17265301;6484030;6635015;29758521;4031898;24196295;17191876;37764440

>  <activities>  (603) 
Antimicrobial;Convulsive;Cytotoxicity;Inhibitory;Spasmolytic

$$$$

     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.1116    2.7757   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    2.1232    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    2.5584    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    0.6354    0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4941   -0.0517    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.1181    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.5133    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.0303   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.2885   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    0.6750    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    1.5493    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207    1.4356    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    0.4728   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.3959   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.5141    1.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.1944   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -1.8097   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    0.2121   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.2240   -1.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -1.7135   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -1.4829   -0.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2426    0.2121   -0.4534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8784    0.4961    0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -1.8374   -0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 15  1  0
  8 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 21 24  1  6
 22  4  1  0
 15  7  1  0
 14  9  1  0
 19 17  1  0
M  END
>  <canonical_smiles>  (604) 
OC(C)[C@]1(CCC2=C(C3=C(C=CC=C3)N2)CC4)CN4C[C@@H]([C@@]1([H])O)O

>  <name>  (604) 
Voaphyllinediol

>  <InChI>  (604) 
InChI=1S/C19H26N2O3/c1-12(22)19-8-6-16-14(13-4-2-3-5-15(13)20-16)7-9-21(11-19)10-17(23)18(19)24/h2-5,12,17-18,20,22-24H,6-11H2,1H3/t12?,17-,18+,19-/m0/s1

>  <rotatable bonds>  (604) 
1

>  <HBD>  (604) 
4

>  <HBA>  (604) 
4

>  <molwt>  (604) 
330.1943426919999

>  <pubchem cid>  (604) 
None

>  <species>  (604) 
T. chippii;T. divaricata

>  <references>  (604) 
23944995;4031898

>  <activities>  (604) 
Antimicrobial;Cytotoxicity

$$$$

     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -5.6360    0.5014    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604   -0.0857    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -0.2982    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    1.0774    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    1.6209    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.2186   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -0.1730   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.8535    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -0.5020    2.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    0.8324    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.4859    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.9235    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -0.7728    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.0041   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    1.0474   -0.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915    1.0996   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.0112   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.1327    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.8015   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.9000   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    2.0668   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    0.6852   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195   -0.4385    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -2.0101   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.8839   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -1.2600   -2.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -1.1813   -2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -1.8654   -3.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 13 24  1  0
  7 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 10  5  1  0
 14  7  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (605) 
CCC1CC2CC3(C1N(C2)CCC4(C3=NC5=C4C=C(C=C5)OC)O)C(=O)OC

>  <name>  (605) 
Voaphylline hydroxyindolenine

>  <InChI>  (605) 
InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(25)28-3)18(14)24(12-13)8-7-22(26)16-10-15(27-2)5-6-17(16)23-19(21)22/h5-6,10,13-14,18,26H,4,7-9,11-12H2,1-3H3

>  <rotatable bonds>  (605) 
3

>  <HBD>  (605) 
1

>  <HBA>  (605) 
6

>  <molwt>  (605) 
384.2049073759999

>  <pubchem cid>  (605) 
176976

>  <species>  (605) 
T. divaricata;T. officinalis

>  <references>  (605) 
25687604;17265301

>  <activities>  (605) 
Cytotoxicity

$$$$

     RDKit          3D

 22 26  0  0  0  0  0  0  0  0999 V2000
    4.7343    1.0684    1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.3988    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    0.5761    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -0.7370    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -1.4203   -0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.9999   -2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.7242   -2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -1.1165   -1.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1136   -1.9732   -0.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1215   -1.0296    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.2843   -0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1892    0.9429    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.0006   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    0.1309   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.7256   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -0.5796   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    0.4734   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    1.3470    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    1.1747    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    2.0471    1.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.9040    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -2.0413   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  1  6
 11  3  1  1
  9  5  1  0
 13  8  1  0
 21 12  1  0
 19 14  1  0
M  END
>  <canonical_smiles>  (606) 
C/C=C/1\CN2CC[C@]3([C@@H]2C[C@H]1C4=C3C5=CC=CC=C5N=C4)O

>  <name>  (606) 
Voastrictine

>  <InChI>  (606) 
InChI=1S/C19H20N2O/c1-2-12-11-21-8-7-19(22)17(21)9-14(12)15-10-20-16-6-4-3-5-13(16)18(15)19/h2-6,10,14,17,22H,7-9,11H2,1H3/b12-2+/t14-,17+,19-/m1/s1

>  <rotatable bonds>  (606) 
0

>  <HBD>  (606) 
1

>  <HBA>  (606) 
3

>  <molwt>  (606) 
292.15756325999996

>  <pubchem cid>  (606) 
196982

>  <species>  (606) 
T. divaricata

>  <references>  (606) 
17191876

>  <activities>  (606) 
Cytotoxicity

$$$$

     RDKit          3D

 23 27  0  0  0  0  0  0  0  0999 V2000
    5.2677   -1.5157    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.7668   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -2.8154   -0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -0.8009    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -1.0384    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -0.6391    1.2903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1798    0.6351    2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    1.4797    1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3772    0.3443    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.2279   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    0.9930   -0.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    0.2359    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2726   -0.7215   -0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5080   -0.8552   -1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    0.5004   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.0857   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -0.0225   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    0.8480   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    1.8337   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    1.9261    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    1.0511    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    0.8896    1.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -1.8751    0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  1  1
  9  4  1  0
 12  6  1  0
 15 11  1  0
 12 22  1  1
 21 16  1  0
M  END
>  <canonical_smiles>  (607) 
CC(=O)C1=C[C@H]2C[C@@H](C1)CN3[C@@]24[C@](CC3)(C5=CC=CC=C5N4)O

>  <name>  (607) 
Voatinggine

>  <InChI>  (607) 
InChI=1S/C19H22N2O2/c1-12(22)14-8-13-9-15(10-14)19-18(23,6-7-21(19)11-13)16-4-2-3-5-17(16)20-19/h2-5,10,13,15,20,23H,6-9,11H2,1H3/t13-,15-,18+,19-/m1/s1

>  <rotatable bonds>  (607) 
1

>  <HBD>  (607) 
2

>  <HBA>  (607) 
4

>  <molwt>  (607) 
310.168127944

>  <pubchem cid>  (607) 
102103441

>  <species>  (607) 
T. corymbosa

>  <references>  (607) 
23991636

>  <activities>  (607) 
Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0810    2.5855   -1.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    1.8383   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    1.0020   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    0.0230    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -0.4408   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -1.4031    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.7035   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -1.0415   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.0777   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.2397   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.1216   -1.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -0.6046    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.2773    1.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9604   -0.3876   -0.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7355   -1.6425    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -2.2147   -0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -3.4104   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -2.0910    1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -0.3708    2.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.2512    3.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.8866    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.5698    0.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6614    2.0988    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    2.2052    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    0.7297   -0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3232    2.0619   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 15 18  2  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  2  0
 22 25  1  0
 25 26  1  1
 26  2  1  0
 11  3  1  0
 10  5  1  0
 25 14  1  0
M  END
>  <canonical_smiles>  (608) 
O=C1C2=C(C3=CC=CC=C3N2)C[C@]([C@@]4([H])C(OC)=O)([H])N(C)C[C@@H](C=O)[C@@]4([H])C1

>  <name>  (608) 
Vobasenal

>  <InChI>  (608) 
InChI=1S/C20H22N2O4/c1-22-9-11(10-23)13-8-17(24)19-14(7-16(22)18(13)20(25)26-2)12-5-3-4-6-15(12)21-19/h3-6,10-11,13,16,18,21H,7-9H2,1-2H3/t11-,13+,16-,18-/m0/s1

>  <rotatable bonds>  (608) 
2

>  <HBD>  (608) 
1

>  <HBA>  (608) 
5

>  <molwt>  (608) 
354.157957184

>  <pubchem cid>  (608) 
102061536

>  <species>  (608) 
T. corymbosa

>  <references>  (608) 
25333996

>  <activities>  (608) 
Cytotoxicity

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -1.6932   -5.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -5.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -7.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -8.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -5.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -4.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -6.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -7.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -8.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284   -9.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -6.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 23 25  1  1
 22 26  1  0
 26 27  1  1
 27  2  1  0
 11  3  1  0
 10  5  1  0
 26 14  1  0
 24 22  1  0
M  END
>  <canonical_smiles>  (609) 
O=C1C2=C(C3=CC=CC=C3N2)C[C@](C4C(OC)=O)([H])N(C)C[C@]5([C@H](O5)C)[C@@]4([H])C1

>  <name>  (609) 
Vobasidine A

>  <InChI>  (609) 
InChI=1S/C21H24N2O4/c1-11-21(27-11)10-23(2)16-8-13-12-6-4-5-7-15(12)22-19(13)17(24)9-14(21)18(16)20(25)26-3/h4-7,11,14,16,18,22H,8-10H2,1-3H3/t11-,14+,16+,18?,21+/m1/s1

>  <rotatable bonds>  (609) 
1

>  <HBD>  (609) 
1

>  <HBA>  (609) 
5

>  <molwt>  (609) 
368.173607248

>  <pubchem cid>  (609) 
None

>  <species>  (609) 
T. corymbosa

>  <references>  (609) 
25333996

>  <activities>  (609) 
Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.2318    2.2704   -1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.1062   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    0.5000   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -0.3195    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.6196    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -1.4036    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -1.5354    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -0.9227   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.1548   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.0050   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.6890   -1.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.9002    1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    0.1555    1.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9914   -0.7245    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -1.7708   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -1.7226   -1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -2.7949   -2.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -2.9737    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.4959    2.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -0.0910    3.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.3831    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.5813    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    2.8169    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    3.5747   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.4781   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    0.8872   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  6
 26  2  1  0
 11  3  1  0
 10  5  1  0
 25 14  1  0
M  END
>  <canonical_smiles>  (610) 
O=C1C2=C(C3=CC=CC=C3N2)C[C@](C4C(OC)=O)([H])N(C)C=C(CC)[C@@]4([H])C1

>  <name>  (610) 
Vobasidine B

>  <InChI>  (610) 
InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,11,14,17,19,22H,4,9-10H2,1-3H3/t14-,17+,19?/m1/s1

>  <rotatable bonds>  (610) 
2

>  <HBD>  (610) 
1

>  <HBA>  (610) 
4

>  <molwt>  (610) 
352.178692628

>  <pubchem cid>  (610) 
None

>  <species>  (610) 
T. corymbosa

>  <references>  (610) 
25333996

>  <activities>  (610) 
Cytotoxicity

$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.5567   -3.0479    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -1.9728    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -1.2075    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -0.0984   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.2870   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    1.2686   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    1.3522   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.4752    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -0.5112    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -0.5966    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -1.5099    0.9894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.7707   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.0639   -1.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8323    0.3911    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    1.7277    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785    2.8896    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    4.1546    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    1.9174    1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    0.8323   -1.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    1.8188   -2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    0.3517   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.6228   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -1.6961   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -1.7840   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -2.5677    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.6002    1.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1470   -1.9581    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  1  6
 27  2  1  0
 11  3  1  0
 10  5  1  0
 26 14  1  0
M  END
>  <canonical_smiles>  (611) 
O=C1C2=C(C3=CC=CC=C3N2)C[C@](C4C(OC)=O)([H])N(C)C=C(C(C)=O)[C@@]4([H])C1

>  <name>  (611) 
Vobasidine D

>  <InChI>  (611) 
InChI=1S/C21H22N2O4/c1-11(24)15-10-23(2)17-8-14-12-6-4-5-7-16(12)22-20(14)18(25)9-13(15)19(17)21(26)27-3/h4-7,10,13,17,19,22H,8-9H2,1-3H3/t13-,17+,19?/m1/s1

>  <rotatable bonds>  (611) 
2

>  <HBD>  (611) 
1

>  <HBA>  (611) 
5

>  <molwt>  (611) 
366.157957184

>  <pubchem cid>  (611) 
None

>  <species>  (611) 
T. corymbosa

>  <references>  (611) 
25333996

>  <activities>  (611) 
Cytotoxicity

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.8398    2.6399   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    1.2493    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    0.5946    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -0.7817    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -1.6447    1.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -0.6194    1.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5984   -1.3439    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -0.1599    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    1.0682   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    1.8669   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    2.8314   -1.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    1.8004   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    1.2398    0.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660   -0.1316   -0.4578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0319   -0.8693   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.3955   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -2.2414   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -3.0894   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.6145   -0.6005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.7793   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.8972    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -0.1194    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -1.2540    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.3612    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -0.3442    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -2.2261    2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 13  3  1  0
 14  6  1  0
 25  8  1  0
 25 20  1  0
M  END
>  <canonical_smiles>  (612) 
C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C

>  <name>  (612) 
Vobasine

>  <InChI>  (612) 
InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m0/s1

>  <rotatable bonds>  (612) 
1

>  <HBD>  (612) 
1

>  <HBA>  (612) 
4

>  <molwt>  (612) 
352.178692628

>  <pubchem cid>  (612) 
5281415

>  <species>  (612) 
T. ventricosa;T. bufalina;T. inconspicua;T. elegans;T. laeta;T. catharinensis;T. alba;T. officinalis;T. dichotoma;T. divaricata;T. corymbosa;T. chippii;T. arborea;T. holstii

>  <references>  (612) 
31302343;32392600;32392600;26918761;35052998;27448833;27448833;23872252;25687604;561182;17262332;17265301;6484030;17405059;17404903;23983637;29758521;33459049;19525111;18797794;25333996;4031898;17191876;37423501

>  <activities>  (612) 
Acetylbutyrylcholinesterase inhibitory;Ambulatory;Antiaddictive;Anticancer;Anticholinesterasic;Antidepressant;Antileishmanial;Antimicrobial;Antimycobacterial;Antinociceptive;Antioxidant;Apoptosis;Convulsive;Cytotoxicity;Growth inhibitory;Inhibitory;Reproducible;Scavenging;Spasmolytic

$$$$

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.2035    2.8324    2.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    2.3047    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    1.2981    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.6915    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.7000    1.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.5554    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.9361    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -1.4403   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.3602   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    1.0011   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    1.5892   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.5980    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.6455    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -0.5578    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093   -1.7892    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -1.8007   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -0.6263   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    1.9808   -0.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8188    3.1202   -0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.3038   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    0.9510   -1.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7728   -0.6569   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -1.2754   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -2.6606   -0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -3.3601   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -0.5975   -0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  6
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 21  3  1  0
 22  7  1  0
 17  9  1  0
 17 12  1  0
M  END
>  <canonical_smiles>  (613) 
C/C=C1CN(C)C2CC3=C(NC4=CC=CC=C34)[C@](O)([H])C[C@@]\1([H])C2C(OC)=O

>  <name>  (613) 
Vobasinol

>  <InChI>  (613) 
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17-19,22,24H,9-11H2,1-3H3/b12-4+/t14-,17?,18+,19?/m1/s1

>  <rotatable bonds>  (613) 
1

>  <HBD>  (613) 
2

>  <HBA>  (613) 
4

>  <molwt>  (613) 
354.1943426919999

>  <pubchem cid>  (613) 
5374872

>  <species>  (613) 
T. alba;T. arborea;T. chippii;T. elegans

>  <references>  (613) 
27448833;27448833;17262332;4031898

>  <activities>  (613) 
Antiaddictive;Antimicrobial

$$$$

     RDKit          3D

 49 57  0  0  0  0  0  0  0  0999 V2000
   -3.7608   -3.3395   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -2.7307   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -1.5634   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.6510   -0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7889   -1.5836    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.4367    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -0.7701    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    0.2356    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.0094    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.7817    0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    0.0267    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -1.2702    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -2.4942    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.2132   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389   -1.2245   -0.9055 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -1.4120   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    0.1426   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.4787    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -0.3149    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454   -0.4781    1.0114 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9112    0.9298    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354    0.9271   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    2.4485   -1.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8520    2.1583   -2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    3.0160   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -1.2778    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -2.3362    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -2.0392    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -3.0554    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -4.3912    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.8277    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    1.7953    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    2.1120    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    0.9696    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.1289    1.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0847   -1.1642    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723   -0.8648    3.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504   -1.8627    4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -2.3244    1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041    0.5253    0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750    1.0869    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733   -0.8514   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    2.7659   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    3.9343   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    4.6803   -2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    4.2654   -2.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    3.0981   -2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    2.3680   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    1.1951   -0.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
  9 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 36 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  1  0
 32 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 43  1  0
 49 31  1  0
 42  3  1  0
 35  4  1  0
 28  7  2  0
 26 12  1  0
 18 11  1  0
 22 17  1  0
 20 16  1  0
M  END
>  <canonical_smiles>  (614) 
C\C=C3/[C@@H]4CC(C5=CC(NC7=C6CCN(C9)C8C7C[C@@H]9CC8[C@H](O)C)=C6C=C5OC)C2=C(CC([C@H]4C(OC)=O)N(C)C3)C1=CC=CC=C1N2

>  <name>  (614) 
Vobatensine A

>  <InChI>  (614) 
InChI=1S/C41H50N4O4/c1-6-23-20-44(3)35-17-31-24-9-7-8-10-33(24)42-39(31)30(15-27(23)37(35)41(47)49-5)29-16-34-28(18-36(29)48-4)25-11-12-45-19-22-13-26(21(2)46)40(45)32(14-22)38(25)43-34/h6-10,16,18,21-22,26-27,30,32,35,37,40,42-43,46H,11-15,17,19-20H2,1-5H3/b23-6-/t21-,22+,26?,27+,30?,32?,35?,37+,40?/m1/s1

>  <rotatable bonds>  (614) 
4

>  <HBD>  (614) 
3

>  <HBA>  (614) 
6

>  <molwt>  (614) 
662.3832060799999

>  <pubchem cid>  (614) 
None

>  <species>  (614) 
T. corymbosa

>  <references>  (614) 
26918761

>  <activities>  (614) 
Growth inhibitory

$$$$

     RDKit          3D

 49 57  0  0  0  0  0  0  0  0999 V2000
   -3.4949   -2.6006   -2.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -2.0915   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -1.8103   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -0.7233   -0.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6897   -1.5733    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -0.4072    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -0.6949    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    0.2356    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -0.0160    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.6888    0.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -0.0355    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -1.2596    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -2.4624   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -2.0189   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953   -1.1629   -0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523   -1.5589   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2143   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.3439    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -0.6454    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400   -0.8666    1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0174    0.6310    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    0.8682   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    2.4573   -0.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1353    2.4199   -1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998    2.9693   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -1.2581    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -2.2302   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -1.9247    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.8682   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -4.1141   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    0.8889    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    1.7859    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    1.9764    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    0.7438    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763   -0.3107    1.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1073   -1.4213    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962   -1.2512    3.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485   -2.3191    3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -2.5185    1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    0.3518    0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5818    0.8417    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -0.9678   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    2.8456   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    4.0073   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    4.8732   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    4.5858   -2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    3.4238   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.5735   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.3852   -0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
  9 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 36 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  1  0
 32 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 43  1  0
 49 31  1  0
 42  3  1  0
 35  4  1  0
 28  7  2  0
 26 12  1  0
 18 11  1  0
 22 17  1  0
 20 16  1  0
M  END
>  <canonical_smiles>  (615) 
CCC3[C@@H]4CC(C5=CC(NC7=C6CCN(C9)C8C7C[C@@H]9CC8[C@H](O)C)=C6C=C5OC)C2=C(CC([C@H]4C(OC)=O)N(C)C3)C1=CC=CC=C1N2

>  <name>  (615) 
Vobatensine B

>  <InChI>  (615) 
InChI=1S/C41H52N4O4/c1-6-23-20-44(3)35-17-31-24-9-7-8-10-33(24)42-39(31)30(15-27(23)37(35)41(47)49-5)29-16-34-28(18-36(29)48-4)25-11-12-45-19-22-13-26(21(2)46)40(45)32(14-22)38(25)43-34/h7-10,16,18,21-23,26-27,30,32,35,37,40,42-43,46H,6,11-15,17,19-20H2,1-5H3/t21-,22+,23?,26?,27+,30?,32?,35?,37+,40?/m1/s1

>  <rotatable bonds>  (615) 
5

>  <HBD>  (615) 
3

>  <HBA>  (615) 
6

>  <molwt>  (615) 
664.3988561439999

>  <pubchem cid>  (615) 
None

>  <species>  (615) 
T. corymbosa

>  <references>  (615) 
26918761

>  <activities>  (615) 
Growth inhibitory

$$$$

     RDKit          3D

 49 57  0  0  0  0  0  0  0  0999 V2000
    3.8084   -5.7083    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -4.3814    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -3.3453    1.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9141   -2.0162    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -1.5151    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.3609    1.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5373    0.6063    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    0.5765    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.9059    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.4817    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    3.8498    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    4.6573    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    4.0673    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    2.7073    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    1.8673    1.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -0.4157    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.4191   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -2.6879    0.5818 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -2.9872    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278   -2.9696    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -2.0701   -0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3549   -0.8405   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.7759   -1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.3530   -2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    0.0849   -1.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.2770    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -0.0547   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    0.6019   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    0.4416   -1.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.9704   -1.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4311    0.0065   -0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0335    0.4586   -0.4503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4411   -0.4496   -1.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7702    0.1329   -2.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.2098   -2.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166   -1.7246   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -1.3371   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -2.3347   -0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8123   -1.6700    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6766   -0.3422    0.8942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0745   -0.8631    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6996   -1.5836    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.6105    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    1.9795    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    1.2951    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.6463    2.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    2.6966    3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    2.1114   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    3.2576   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 22 25  2  0
  6 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 33 36  1  0
 31 37  1  6
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  6
 41 42  1  0
 28 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 43 48  1  0
 48 49  2  0
 19  3  1  0
 21  4  1  0
 15  7  1  0
 14  9  1  0
 45 26  2  0
 48 30  1  0
 30 35  1  6
 40 32  1  0
 38 36  1  0
M  END
>  <canonical_smiles>  (616) 
CC[C@@H]1C2C[C@H](C3=C(C4=CC=CC=C4N3)CC(N(C1)C)[C@@H]2C(OC)=O)C5=CC(N[C@@]67[C@@H]([C@@]8([H])N(CC7)C9)C[C@@]9([H])C[C@@H]8CC)=C(C=C5OC)C6=O

>  <name>  (616) 
Vobatensine C

>  <InChI>  (616) 
InChI=1S/C41H52N4O4/c1-6-23-14-22-15-31-38(23)45(20-22)13-12-41(31)39(46)30-19-35(48-4)27(17-33(30)43-41)28-16-26-24(7-2)21-44(3)34(36(26)40(47)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h8-11,17,19,22-24,26,28,31,34,36,38,42-43H,6-7,12-16,18,20-21H2,1-5H3/t22-,23+,24+,26?,28+,31-,34?,36-,38+,41+/m1/s1

>  <rotatable bonds>  (616) 
5

>  <HBD>  (616) 
2

>  <HBA>  (616) 
7

>  <molwt>  (616) 
664.398856144

>  <pubchem cid>  (616) 
None

>  <species>  (616) 
T. bufalina;T. corymbosa

>  <references>  (616) 
26918761;35074605

>  <activities>  (616) 
Antimicrobial;Butyrylcholinesterase;Growth inhibitory;α-glucosidase inhibitory

$$$$

     RDKit          3D

 49 57  0  0  0  0  0  0  0  0999 V2000
   -2.8856    3.5728    2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    3.0082    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    1.8457    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    1.9730   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.4989   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    0.7295    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.4951   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    0.7112    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    0.5041    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.6571    1.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    0.3435    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.0657   -1.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4393    0.7172   -2.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -1.4794   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -1.9485   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -1.4646   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659   -1.9249    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162    0.0008   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.4008    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -0.5721    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039   -1.1024    1.9307 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2422    0.2437    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338    0.3716   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649    1.7800   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200    2.7522    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    0.0603   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.1639   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    0.0488   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.1798   -2.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.6373   -3.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -0.6411    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -1.2933   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -0.8448   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    0.1282   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.5960   -1.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9762    2.3676   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640    3.7006   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575    4.5774   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0338    1.8458   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752    0.1392    0.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382   -0.7332    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.6329    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -2.5393    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -3.5485   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -4.7320    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -4.8789    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -3.8453    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -2.6266    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -1.4808    1.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 36 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  1  0
 32 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 43  1  0
 49 31  1  0
 42  3  1  0
 35  4  1  0
 28  7  2  0
 26 12  1  0
 19 11  1  0
 23 18  1  0
 21 17  1  0
M  END
>  <canonical_smiles>  (617) 
CCC3C4CC(C5=CC(N=C7[C@](O)6CCN(C9)C8C7C[C@@H]9CC8CC)=C6C=C5OC)C2=C(CC([C@H]4C(OC)=O)N(C)C3)C1=CC=CC=C1N2

>  <name>  (617) 
Vobatensine D

>  <InChI>  (617) 
InChI=1S/C41H52N4O4/c1-6-23-14-22-15-30-38(23)45(20-22)13-12-41(47)31-19-35(48-4)27(17-33(31)43-39(30)41)28-16-26-24(7-2)21-44(3)34(36(26)40(46)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h8-11,17,19,22-24,26,28,30,34,36,38,42,47H,6-7,12-16,18,20-21H2,1-5H3/t22-,23?,24?,26?,28?,30?,34?,36-,38?,41+/m0/s1

>  <rotatable bonds>  (617) 
5

>  <HBD>  (617) 
2

>  <HBA>  (617) 
7

>  <molwt>  (617) 
664.3988561439999

>  <pubchem cid>  (617) 
None

>  <species>  (617) 
T. corymbosa

>  <references>  (617) 
26918761

>  <activities>  (617) 
Growth inhibitory

$$$$

     RDKit          3D

 48 56  0  0  0  0  0  0  0  0999 V2000
   -3.0841    0.0650    3.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    0.7246    2.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    1.0988    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.9153    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    0.1994    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.3494    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -1.3428    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -2.4849    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -2.6419    1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -3.8036    2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -3.4238    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -3.2353    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -2.0759    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -1.1572    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.1485   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.3744   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -1.5724   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -2.3171    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -1.3936    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -0.1024    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    0.7606    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    2.2427    0.3257 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2649    1.9189   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443    0.4980   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655    0.0165   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    1.2255   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    1.7357   -2.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    2.9265   -3.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.2047   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.8259   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.2227   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.1884   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   -1.1772   -3.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -2.3619   -3.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -3.5632   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -3.5880   -2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -2.3969   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -2.1340   -0.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    1.1620   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    2.0835   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    2.0747   -0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034    1.7697    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    2.9443   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    2.2181    0.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8767    3.3083    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    3.3361    2.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    4.3386    3.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    4.1139    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 31 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 40 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 45 48  2  0
 44  4  1  0
 14  7  1  0
 17 13  1  0
 24 16  1  0
 25 20  1  0
 29 22  1  0
 42  3  1  0
 37 32  1  0
 38 30  1  0
M  END
>  <canonical_smiles>  (618) 
C/C=C7\C1CC(C2=C(OC)C=CC3=C2NC4=C3CCN5C[C@@H]6CC4C5C(CC)C6)C9=C(C8=CC=CC=C8N9)CC(N(C7)C)[C@H]1[C@](OC)=O

>  <name>  (618) 
Vobatensine E

>  <InChI>  (618) 
InChI=1S/C41H50N4O3/c1-6-23-16-22-17-31-37-27(14-15-45(20-22)40(23)31)26-12-13-34(47-4)36(39(26)43-37)30-18-28-24(7-2)21-44(3)33(35(28)41(46)48-5)19-29-25-10-8-9-11-32(25)42-38(29)30/h7-13,22-23,28,30-31,33,35,40,42-43H,6,14-21H2,1-5H3/b24-7-/t22-,23?,28?,30?,31?,33?,35-,40?/m0/s1

>  <rotatable bonds>  (618) 
4

>  <HBD>  (618) 
2

>  <HBA>  (618) 
5

>  <molwt>  (618) 
646.3882914600001

>  <pubchem cid>  (618) 
None

>  <species>  (618) 
T. corymbosa

>  <references>  (618) 
26918761

>  <activities>  (618) 
Growth inhibitory

$$$$

     RDKit          2D

 49 57  0  0  0  0  0  0  0  0999 V2000
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    0.7724   -7.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -7.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    4.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    5.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    3.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    4.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    7.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    7.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    5.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    6.2132    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9377    7.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    7.5727    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.0143    5.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    5.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8825    4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    6.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6590    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 24 22  1  1
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 27 46  1  1
 46 47  2  0
 46 48  1  0
 48 49  1  0
  8  3  1  0
 17 13  1  0
 31 24  1  0
 38 33  1  0
 10  5  1  0
 23 16  1  0
 43 26  1  0
  7 14  1  6
 38 30  1  0
M  CHG  2  39   1  41  -1
M  END
>  <canonical_smiles>  (619) 
CC[C@@H]1C[C@H]2C[C@H]3[C@H]1N(C2)CCC1=C3NC2=C1C=C(OC)C(=C2)[C@H]1C[C@H]2[C@H]([C@@H](CC3=C1NC1=CC=CC=C31)[N+](C)([O-])C\C2=C\C)C(=O)OC

>  <name>  (619) 
Vobatensine F

>  <InChI>  (619) 
InChI=1S/C41H50N4O4/c1-6-23-14-22-15-32-38-26(12-13-44(20-22)40(23)32)28-19-36(48-4)29(17-34(28)43-38)30-16-27-24(7-2)21-45(3,47)35(37(27)41(46)49-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23+,27+,30+,32+,35+,37+,40-,45?/m0/s1

>  <rotatable bonds>  (619) 
4

>  <HBD>  (619) 
2

>  <HBA>  (619) 
5

>  <molwt>  (619) 
662.38320608

>  <pubchem cid>  (619) 
None

>  <species>  (619) 
T. corymbosa

>  <references>  (619) 
26918761

>  <activities>  (619) 
Growth inhibitory

$$$$

     RDKit          3D

 47 55  0  0  0  0  0  0  0  0999 V2000
   -2.4957    3.5326   -2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    3.2860   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    2.6545   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    2.1544   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    0.8098   -1.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    0.2913   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2949   -0.8184    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -1.1304   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.2896   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.1638   -0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7057    1.2023    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    2.3880    0.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2501    1.5965    1.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1551    0.8668    2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -0.2898    2.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    1.7983    3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    1.3987    4.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.7784    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.8477    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.5393    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    0.1621    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    0.0890    2.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.4191    2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -0.3315    2.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.2569    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -0.8411    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -1.8144   -0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9010   -1.3815   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.2336   -1.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4120    0.6126    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    2.0422    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0624   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    0.7215   -1.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.1017   -2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -1.0584   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -1.5899   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -1.0190   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974   -0.7467    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648   -0.1116    2.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.8602   -1.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -2.0552   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -3.0604   -2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -4.2153   -2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -4.3384   -1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -3.3392   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -2.2404   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    0.0358   -2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  2  0
 14 16  1  0
 16 17  1  0
 10 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 27 26  1  1
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 26 38  1  0
 38 39  2  0
  9 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
  5 47  1  0
 12  3  1  0
 13  6  1  0
 46  8  1  0
 23 18  1  0
 30 20  1  0
 30 25  1  0
 35 27  1  0
 33 29  1  0
 46 41  1  0
M  END
>  <canonical_smiles>  (620) 
C/C=C/1\CN([C@H]2CC3=C([C@@H](C[C@@H]1[C@@H]2C(=O)OC)C4=CC5=C(C=C4)NC6=C([C@H]\7C[C@H]8C56CCN8C/C7=C\C)C=O)NC9=CC=CC=C39)C

>  <name>  (620) 
Vobatricine

>  <InChI>  (620) 
InChI=1S/C40H44N4O3/c1-5-22-19-43(3)34-17-29-25-9-7-8-10-32(25)41-37(29)28(16-27(22)36(34)39(46)47-4)24-11-12-33-31(15-24)40-13-14-44-20-23(6-2)26(18-35(40)44)30(21-45)38(40)42-33/h5-12,15,21,26-28,34-36,41-42H,13-14,16-20H2,1-4H3/b22-5+,23-6+/t26-,27-,28-,34-,35-,36-,40?/m0/s1

>  <rotatable bonds>  (620) 
3

>  <HBD>  (620) 
2

>  <HBA>  (620) 
6

>  <molwt>  (620) 
628.3413412680001

>  <pubchem cid>  (620) 
101184895

>  <species>  (620) 
T. corymbosa

>  <references>  (620) 
26918761

>  <activities>  (620) 
Growth inhibitory

$$$$

     RDKit          3D

 45 52  0  0  0  0  0  0  0  0999 V2000
   -2.5174   -1.8200   -2.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.7359   -2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.5067   -2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.5940   -2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    2.2759   -1.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    2.4964   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    2.3615   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    0.7448   -2.8138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4442    0.3057   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.1336   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.5701    0.3465 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9389   -1.8285    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.2131   -1.0861 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0938   -2.7079   -0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8919   -1.5612    0.2532 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0463   -0.7267    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    0.4462    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    0.5120    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    1.7678    0.8207 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    2.5365    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    3.8853    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    4.3576    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    3.4998    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.1229    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    1.7439    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.6097   -0.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.0806   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.0041   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.7798   -3.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.6733   -3.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    0.1676   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -3.6204    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -3.3832    1.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -4.6923    0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -5.5731    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.2981   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.7429    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    1.4260   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    0.4442    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    0.6522    2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    0.2341    3.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -0.3926    4.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -0.5862    3.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -0.1753    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.2545    0.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 31  1  0
 14 32  1  1
 32 33  2  0
 32 34  1  0
 34 35  1  0
  9 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
  8  3  1  0
 38  5  1  0
 18 11  1  0
 28 13  1  0
 25 17  1  0
 25 20  1  0
 45 36  1  0
 44 39  1  0
M  END
>  <canonical_smiles>  (621) 
C/C=C\1/CN2CC[C@H]1/C(=C/[C@H]3C[C@@H]\4[C@@H]([C@H](CC5=C3NC6=CC=CC=C56)N(C/C4=C/C)C)C(=O)OC)/C7=C(C2)C8=CC=CC=C8N7

>  <name>  (621) 
Vobparicine

>  <InChI>  (621) 
InChI=1S/C39H44N4O2/c1-5-23-20-42(3)35-19-31-27-11-7-9-13-33(27)40-37(31)25(17-29(23)36(35)39(44)45-4)18-30-26-15-16-43(21-24(26)6-2)22-32-28-12-8-10-14-34(28)41-38(30)32/h5-14,18,25-26,29,35-36,40-41H,15-17,19-22H2,1-4H3/b23-5-,24-6-,30-18-/t25-,26-,29+,35+,36+/m1/s1

>  <rotatable bonds>  (621) 
2

>  <HBD>  (621) 
2

>  <HBA>  (621) 
4

>  <molwt>  (621) 
600.3464266479999

>  <pubchem cid>  (621) 
119078524

>  <species>  (621) 
T. chippii;T. divaricata

>  <references>  (621) 
30169038;4031898

>  <activities>  (621) 
Antimicrobial;Antiproliferative

$$$$

     RDKit          3D

 46 53  0  0  0  0  0  0  0  0999 V2000
   -2.5029    3.7830   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    2.5078   -3.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    1.8115   -2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    0.5837   -2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    0.3330   -1.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    1.2277   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064    2.4998   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    2.5529   -1.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2670    1.2800   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.4868   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.3358   -0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6367   -0.0634   -1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -1.4059   -0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2939   -0.4168   -0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1929   -1.4936    1.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7297   -0.3270    1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.8823    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    1.1979    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8730    3.6311    3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    2.3196    2.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3480   -2.4104    0.6859 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.7935   -3.0839   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.3761   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -2.5543   -2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -1.7636   -3.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -1.7908    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -3.3226    1.7441 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4191   -0.6433   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.5920   -1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -1.3082   -1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -1.2388   -2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    0.0499    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -0.8561   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -0.9902   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.9381    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -3.0919    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -4.0199    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -3.7852    2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -2.6536    2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -1.6978    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.5348    0.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 31  1  0
 26 32  1  0
 14 33  1  6
 33 34  2  0
 33 35  1  0
 35 36  1  0
  9 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
  8  3  1  0
 39  5  1  0
 18 11  1  0
 28 13  1  0
 25 17  1  0
 25 20  1  0
 46 37  1  0
 45 40  1  0
M  CHG  2  26   1  32  -1
M  END
>  <canonical_smiles>  (622) 
C/C=C\1/CN2CC[C@H]1/C(=C/[C@H]3C[C@@H]\4[C@@H]([C@H](CC5=C3NC6=CC=CC=C56)[N+](C/C4=C/C)(C)[O-])C(=O)OC)/C7=C(C2)C8=CC=CC=C8N7

>  <name>  (622) 
Vobparicine-N4-oxide

>  <InChI>  (622) 
InChI=1S/C39H44N4O3/c1-5-23-20-42-16-15-26(23)30(38-32(21-42)28-12-8-10-14-34(28)41-38)18-25-17-29-24(6-2)22-43(3,45)35(36(29)39(44)46-4)19-31-27-11-7-9-13-33(27)40-37(25)31/h5-14,18,25-26,29,35-36,40-41H,15-17,19-22H2,1-4H3/b23-5-,24-6-,30-18-/t25-,26-,29+,35+,36+,43?/m1/s1

>  <rotatable bonds>  (622) 
2

>  <HBD>  (622) 
2

>  <HBA>  (622) 
4

>  <molwt>  (622) 
616.3413412679998

>  <pubchem cid>  (622) 
119077180

>  <species>  (622) 
T. chippii

>  <references>  (622) 
4031898

>  <activities>  (622) 
Antimicrobial

$$$$

     RDKit          3D

 53 65  0  0  0  0  0  0  0  0999 V2000
    0.3983    3.3035    3.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    2.5136    2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    2.3964    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    3.0240    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467    2.9131    3.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    2.1614    2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    1.5004    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.6260    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    0.9105    0.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    0.8026   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -0.6218   -0.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1711   -1.4413   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -1.3035    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7918    0.2263   -0.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0199    0.6428    0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0372    1.3693   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    1.2509    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.0551    0.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.6493    0.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8526   -1.5171   -0.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5166   -1.9374   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -2.7004   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060   -2.8463   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -1.8391   -2.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858   -0.6567   -1.6726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1297   -0.9938   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -0.9675    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3263   -1.9696   -1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -1.7822   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.5936   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    1.3046   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    1.3965   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0597    0.2361   -0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -1.0008    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331   -1.8147    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.0482    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -3.5070    1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -2.7378    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -1.4809    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.3166   -1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    3.1374   -2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    2.3439   -2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    3.2539   -2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 14 28  1  6
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 35 40  1  1
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 41 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  8  3  1  0
 42 33  1  0
 49 44  1  0
 15  7  1  0
 49 33  1  0
 14  9  1  0
 39 35  1  0
 36 11  1  0
 21 13  1  0
 19 15  1  0
 27 18  1  0
 25 20  1  0
 34 30  1  1
M  END
>  <canonical_smiles>  (623) 
COC1=CC=CC2=C1N3C[C@]4(C[C@H]5[C@]3([C@]26CCN7[C@H]6[C@@]8(C5)CCO[C@H]8CC7)O)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC

>  <name>  (623) 
Vobtusine

>  <InChI>  (623) 
InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1

>  <rotatable bonds>  (623) 
2

>  <HBD>  (623) 
2

>  <HBA>  (623) 
10

>  <molwt>  (623) 
718.37303532

>  <pubchem cid>  (623) 
5281415

>  <species>  (623) 
T. pachysiphon;T. sphaerocarpa

>  <references>  (623) 
19711971;33112136

>  <activities>  (623) 
Cytotoxicity

$$$$

     RDKit          3D

 54 66  0  0  0  0  0  0  0  0999 V2000
    2.9811    0.3519   -0.5803 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3079    1.2100    0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2423    1.7937    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    2.0251    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    3.2377    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    3.4213    0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    4.6525    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    4.1571    1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3879    0.7283   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367   -0.5665   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633   -1.2705   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -2.5277   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -3.0349   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6673   -0.6964    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -1.5826    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -1.0160   -0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.7180   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.0727    0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7206    0.9632    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.3291   -0.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9540    1.6437   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266    1.3828   -0.6321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2790    2.2327    0.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6472    2.0847   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779    0.6320   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -0.0140    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -1.1096    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -0.8379    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    1.9143   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    3.3647   -1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    3.5432   -0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8189    4.2677   -2.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -0.1566   -0.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9058   -0.7799    0.5533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8137   -2.2056    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -2.5707    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -3.8881    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -4.2791    0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -5.5828   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -4.7886   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -4.4421   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217   -3.1382   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.3101    0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3536    0.5569    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -1.4670    0.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -1.2761    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.2677    1.4360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5934    1.4322    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    2.4681    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    2.1940   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 24 23  1  1
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 26 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 45 46  2  0
 24 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  0
 22 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  1  0
 17  1  1  0
  1 20  1  1
 51  2  1  0
 54  2  1  0
 17  9  1  0
 16 11  1  0
 50 22  1  0
 35 27  1  0
 37 30  1  1
 38 32  1  1
 47 38  1  0
 46 39  1  0
 49 40  1  0
M  END
>  <canonical_smiles>  (624) 
[H][C@]12[C@]34CC(C(OC)=O)=C5NC6=CC=CC=C6[C@@]51CCN2C([H])[C@]7(C[C@@](C[C@@]([C@@H]8CCN9CC%10)(CC(O8)=O)[C@@]9([H])[C@@]%11%10C%12=C%13C(OC)=CC=C%12)([H])[C@]%11(O)N%13C7)[C@@H]3OCC4

>  <name>  (624) 
Vobtusine lactone

>  <InChI>  (624) 
InChI=1S/C43H48N4O7/c1-51-29-9-5-7-27-32(29)47-23-38(18-24-19-40-21-31(48)54-30(40)10-14-45-16-12-42(27,36(40)45)43(24,47)50)22-46-15-11-41-26-6-3-4-8-28(26)44-33(41)25(34(49)52-2)20-39(35(41)46)13-17-53-37(38)39/h3-9,24,30,35-37,44,50H,10-23H2,1-2H3/t24-,30+,35+,36+,37+,38+,39+,40+,41+,42-,43-/m1/s1

>  <rotatable bonds>  (624) 
2

>  <HBD>  (624) 
2

>  <HBA>  (624) 
11

>  <molwt>  (624) 
732.3522998760001

>  <pubchem cid>  (624) 
301817

>  <species>  (624) 
T. pachysiphon;T. sphaerocarpa

>  <references>  (624) 
19711971;33112136

>  <activities>  (624) 
Cytotoxicity

$$$$

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -5.3114    2.1595    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    1.1551    0.9577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7190   -0.1199    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -0.8485    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -0.6489   -0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0988   -1.6892   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -1.3720   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -0.6503   -0.7486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6504    0.6325   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.6910   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    1.7557    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.1983    0.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4312   -0.3470   -1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0973   -1.6466   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -1.4701   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.1950   -0.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4900    0.3736   -0.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0136    0.9288    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    0.7658    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -0.8508    1.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5052   -0.9773   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.1775   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -2.3063   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -0.6144    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.0139   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.6507   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.8198   -0.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4003    1.5845    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7221    3.0170    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.5010    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -0.6863   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  6
 17 25  1  6
 13 26  1  6
 27  9  1  1
 27 28  1  0
 28 29  1  6
  8 30  1  1
  5 31  1  1
 28  2  1  0
 27  5  1  0
 13  8  1  0
 17 12  1  0
 21 16  1  0
M  END
>  <canonical_smiles>  (625) 
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C

>  <name>  (625) 
α-Amyrin

>  <InChI>  (625) 
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1

>  <rotatable bonds>  (625) 
0

>  <HBD>  (625) 
1

>  <HBA>  (625) 
1

>  <molwt>  (625) 
426.38616621999995

>  <pubchem cid>  (625) 
73145

>  <species>  (625) 
T. catharinensis;T. contorta

>  <references>  (625) 
https://doi.org/10.1016/j.jab.2014.01.004;31274013;24660464

>  <activities>  (625) 
Anticolon cancer;Antiherpes;Antiherpetic;Antimicrobial;Antimycobacterial;Antioxidant;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6809   -1.4471   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -0.9952   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -1.3687   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.8777   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.8466   -1.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3807   -0.5003   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -1.7026    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.7591   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    0.6657   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    1.6508   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    1.6062    0.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1439    1.8033   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    2.6163    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.2029    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    0.0458    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.0936    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14 11  1  0
M  END
>  <canonical_smiles>  (626) 
CC1=CC([C@@H](C(C)C)CC[C@@]2(O)C)C2CC1

>  <name>  (626) 
α-Cadinol

>  <InChI>  (626) 
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m1/s1

>  <rotatable bonds>  (626) 
1

>  <HBD>  (626) 
1

>  <HBA>  (626) 
1

>  <molwt>  (626) 
222.198365452

>  <pubchem cid>  (626) 
160799

>  <species>  (626) 
T. catharinensis

>  <references>  (626) 
22273350

>  <activities>  (626) 
Antioxidant

$$$$

     RDKit          3D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.4877    0.1226   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.1182    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -1.0949   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.3917    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -0.2225    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    0.2189   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.3970    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.9384   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    0.4649   -1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    0.8501    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.7123    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11  2  1  0
M  END
>  <canonical_smiles>  (627) 
C/C1=C/CC(C(C)(C)O)CC1

>  <name>  (627) 
α-Terpineol

>  <InChI>  (627) 
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

>  <rotatable bonds>  (627) 
1

>  <HBD>  (627) 
1

>  <HBA>  (627) 
1

>  <molwt>  (627) 
154.135765196

>  <pubchem cid>  (627) 
17100

>  <species>  (627) 
T. catharinensis

>  <references>  (627) 
22273350

>  <activities>  (627) 
Antioxidant

$$$$

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -7.4536    1.5451    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0380    1.3263    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    0.0721    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.1014   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    1.0006   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    2.2450   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    3.4313   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    2.4458    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494    3.7204    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.8516   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.5190   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -1.5246   -0.3503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8662   -2.9355   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.1587    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.2093    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -2.5970    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.7755    0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4280   -2.3537    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -2.4692    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -1.6383    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -0.0735    0.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4346    0.4208   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    1.9330   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4293   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    1.9524   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.4346   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075    2.4395    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.0217   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -4.3651    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -1.3716   -0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -1.1341    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 21 28  1  6
 17 29  1  1
 12 30  1  0
  3 31  1  0
  8  2  1  0
 30  4  1  0
M  END
>  <canonical_smiles>  (628) 
CC1=C(C2=C(C(C)=C1O)CC[C@@](C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)O2)C

>  <name>  (628) 
α-Tocopherol

>  <InChI>  (628) 
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

>  <rotatable bonds>  (628) 
12

>  <HBD>  (628) 
1

>  <HBA>  (628) 
2

>  <molwt>  (628) 
430.38108084

>  <pubchem cid>  (628) 
3476

>  <species>  (628) 
T. catharinensis;T. coronaria

>  <references>  (628) 
24660464;29310671;22273350

>  <activities>  (628) 
Antioxidant;Antituberculosis;Cidal

$$$$

     RDKit          3D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.0164   -1.7452   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -0.8126    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    0.4717   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.4692    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    2.2921   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    2.0359   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.8201    0.9126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3661    0.2043   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -1.1006   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.6029   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -2.0759    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -0.2843    0.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2911   -0.9994    1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.4749    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    2.8026   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  1
 13 14  1  0
  6 15  2  0
 14  2  1  0
 12  7  1  0
M  END
>  <canonical_smiles>  (629) 
C/C1=C\CCC([C@@H]2CC(C)(C)[C@H]2CC1)=C

>  <name>  (629) 
β-Caryophyllene

>  <InChI>  (629) 
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1

>  <rotatable bonds>  (629) 
0

>  <HBD>  (629) 
0

>  <HBA>  (629) 
0

>  <molwt>  (629) 
204.187800768

>  <pubchem cid>  (629) 
5281515

>  <species>  (629) 
T. catharinensis

>  <references>  (629) 
22273350

>  <activities>  (629) 
Antioxidant

$$$$

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.7707   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
  5 13  1  1
 13 14  1  0
 13 15  1  0
  7  2  1  0
  8  6  1  0
  7 12  1  1
M  END
>  <canonical_smiles>  (630) 
C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C

>  <name>  (630) 
β-Cubebene

>  <InChI>  (630) 
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1

>  <rotatable bonds>  (630) 
1

>  <HBD>  (630) 
0

>  <HBA>  (630) 
0

>  <molwt>  (630) 
204.187800768

>  <pubchem cid>  (630) 
442359

>  <species>  (630) 
T. catharinensis

>  <references>  (630) 
22273350

>  <activities>  (630) 
Antioxidant

$$$$

     RDKit          3D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2589    1.2258    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.6574   -0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7310    0.4286   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.9934   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -1.6543    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -1.3253    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -1.4369    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -0.8405   -0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6072   -0.4093    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.0064   -0.8142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9176    1.5419   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    1.4529   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.3125   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    1.3763    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.0225    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    0.6804   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8  2  1  0
 12  2  1  0
M  END
>  <canonical_smiles>  (631) 
C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O

>  <name>  (631) 
β-Eudesmol

>  <InChI>  (631) 
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1

>  <rotatable bonds>  (631) 
1

>  <HBD>  (631) 
1

>  <HBA>  (631) 
1

>  <molwt>  (631) 
222.198365452

>  <pubchem cid>  (631) 
91457

>  <species>  (631) 
T. catharinensis

>  <references>  (631) 
22273350

>  <activities>  (631) 
Antioxidant

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.8465    0.4112    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100    0.4452   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    1.4906    0.7286 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4449    1.3743   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    0.2195   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.2158   -0.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0719   -1.6408    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -1.9993   -0.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7593   -1.6046    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -1.5677    1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -1.8464    0.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5728   -0.8810   -0.3664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0816   -0.9561   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -0.7953   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.2460   -0.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5607   -0.6125    0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3995   -1.3097    1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -0.3729    1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    0.2130    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.0627   -0.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4783   -0.2003   -1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231    0.6197   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    0.0452   -0.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1987    1.0643    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832    1.0071    0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    1.2727   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    0.2844    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    2.7955    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    3.9973    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    2.5958   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  1
 20 26  1  6
 12 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 12  8  1  0
 16 11  1  0
 20 15  1  0
 24 19  1  0
M  END
>  <canonical_smiles>  (632) 
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

>  <name>  (632) 
β-Sitosterol

>  <InChI>  (632) 
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

>  <rotatable bonds>  (632) 
6

>  <HBD>  (632) 
1

>  <HBA>  (632) 
1

>  <molwt>  (632) 
414.38616621999995

>  <pubchem cid>  (632) 
222284

>  <species>  (632) 
T. catharinensis

>  <references>  (632) 
https://doi.org/10.1016/j.jab.2014.01.004;24660464;22273350

>  <activities>  (632) 
Antiherpes;Antiherpetic;Antimicrobial;Antimycobacterial;Antioxidant;Antiviral;Cytotoxicity

$$$$

     RDKit          3D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4247    3.5377    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    2.1357   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.5697    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.0839   -0.4208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2626   -0.3618    0.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1354   -1.9041    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -2.4217   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -1.9320   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -0.5518    0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5100    0.1022    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    1.5439    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -0.5353    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -2.6034    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -0.0205   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.3574   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 10 12  1  0
  6 13  2  0
  5 14  1  6
 14 15  1  0
 15  2  1  0
  9  4  1  0
M  END
>  <canonical_smiles>  (633) 
CC1=C[C@@H]2[C@H](C(CC[C@H]2C(C)C)=C)CC1

>  <name>  (633) 
γ-Cadinene

>  <InChI>  (633) 
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1

>  <rotatable bonds>  (633) 
1

>  <HBD>  (633) 
0

>  <HBA>  (633) 
0

>  <molwt>  (633) 
204.187800768

>  <pubchem cid>  (633) 
10223

>  <species>  (633) 
T. catharinensis

>  <references>  (633) 
22273350

>  <activities>  (633) 
Antioxidant

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.3711    2.2329   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251    1.3712   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.5932    0.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0821   -0.2279   -1.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3505   -1.7058   -0.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -2.5229   -1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0840   -2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.3241   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.3557   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    0.2662   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    1.2965    0.8882 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6426    2.5172    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    3.0782    1.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    4.2368    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    2.9882   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    1.7518    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.8647    2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -0.2419   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.2514   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -1.9682   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.6969   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.7094    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -0.4778    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    0.5086    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    0.0042    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -0.0946    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.3311    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -2.2235    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -3.4943    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 11 16  1  0
 11 17  1  1
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 16  3  1  0
  9  4  1  0
 28  5  1  0
 19  8  1  0
 25 18  1  0
M  END
>  <canonical_smiles>  (634) 
CC[C@]1([C@]2([H])N3CCC4=C2N([C@@](C(OC)=O)(C1)O)C5=C4C=CC(OC)=C5)C=CC3=O

>  <name>  (634) 
Δ14-Vincine

>  <InChI>  (634) 
InChI=1S/C22H24N2O5/c1-4-21-9-7-17(25)23-10-8-15-14-6-5-13(28-2)11-16(14)24(18(15)19(21)23)22(27,12-21)20(26)29-3/h5-7,9,11,19,27H,4,8,10,12H2,1-3H3/t19-,21+,22+/m1/s1

>  <rotatable bonds>  (634) 
3

>  <HBD>  (634) 
1

>  <HBA>  (634) 
6

>  <molwt>  (634) 
396.16852186799997

>  <pubchem cid>  (634) 
None

>  <species>  (634) 
T. bovina

>  <references>  (634) 
34218044

>  <activities>  (634) 
Hypoglycemic

$$$$
