title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Securinine | C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4 |
(+)-Galbacin | C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C |
Sirodesmin H | C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C |
(-)-Tylocrebrine | COC1=C(C2=C(C=C1)C3=C(C[C@@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC)OC |
Grandisin | C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C |
Hinokinin | C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
Aniflorine | CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O |
Kadsurin A | C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
Balfourodine | CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C)O |
Magnosalicin | C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2OC)OC)OC)C)C3=CC(=C(C=C3OC)OC)OC |
(1S,2R)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene | C[C@@H]1[C@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC |
Agrimophol | CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O)C)OC |
Glycoperine | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)O)O)O |
Megaphone | C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C |
Haplodimerine | CC1([C@H]2[C@H]([C@@H]3[C@H]2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C |
Haplophyllidine | CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C |
Humulone | CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O |
(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol | CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O |
Neoisostegane | COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC |
Lunacridine | CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O |
Lunacrine | CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C |
Paeonolide | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O |
Paeonoside | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Tricyclodehydroisohumulone | CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O |
Otobain | C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5 |
Peganine | C1CN2CC3=CC=CC=C3N=C2[C@@H]1O |
Pteleatine | CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O |
Furo(2,3-b)quinolinium, 2,3-dihydro-6-hydroxy-2-(1-hydroxy-1-methylethyl)-4-methoxy-9-methyl-, (R)- | CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O |
Phrymarolin I | CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6 |
Vasicinol | C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O |
Vasicinone | C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O |
(1R,2R,9R,12R)-12-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one | C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3 |
(6R,6aR,13S,13aS)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine | C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4 |
3,4,5,6-Tetradehydrospartein-2-one | C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O |
4-(Prop-2-en-1-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one | C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2 |
(+)-Aphylline | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4 |
Argentine | C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5 |
Argyrolobine | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4O |
(1S,9R,10R,12S)-12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one | C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O |
[(1S,2S,4S,9R,10R)-14-Oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate | C1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5 |
Camoensine | C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3 |
Cinegalline | COC1=C(C=C(C=C1O)C(=O)O[C@H]2CCN3C[C@H]4C[C@H]([C@@H]3C2)CN5[C@@H]4CCCC5=O)O |
5,6-Didehydrospartein-2-one | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O |
Dimethamine | CN1C[C@H]2C[C@H](C1)C3=C(CCC(=O)N3C2)C4=CC=C5[C@H]6C[C@@H](CN(C6)C)CN5C4=O |
Homoormosanine | C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)CN6[C@@H]4CCCC6 |
Leontiformine | C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O |
2,3-Didehydrospartein-4-one | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4 |
4-Hydroxyspartein-2-one | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3C[C@@H](CC4=O)O |
(-)-Ormosanine | C1CCN[C@H](C1)[C@]23C[C@@H](C[C@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3 |
Panamine | C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)[C@@H]6CCC[C@@H]4N6 |
Piptanthine | C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@@H]2NCCC4)[C@H]5CCCCN5C3 |
Spartein-5-ol | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3[C@H](CCC4)O |
(1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,4]diazocin-8-one | C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2 |
Templetine | C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3 |
(1S,9R,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one | C1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=O |
Tinctorine | CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O |
Tsukushinamine A | C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4 |
Buxamine E | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N |
alpha-Chaconine | C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C |
Cyclopamine | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 |
Cyclovirobuxine C | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)N(C)C |
Demissine | C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C |
Germine | C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O |
Imperialine | C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O |
Irehine | C[C@@H]([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)N(C)C |
Kurchessine | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C |
Paravallarine | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1 |
Protoverine | C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O |
Solacapine | C[C@@H]1C[C@@H]([C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O)O |
Solasodine | 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(CC[C@@H](C6)O)C)C)C)NC1 |
Veracevine | C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O |
Zygadenine | C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O |
Theogallin | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O |
Trichocarpin | C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
Turgorin | C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O |
6-Hydroxyhyoscyamine | CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3 |
alpha-Methylenebenzeneacetic acid | CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4 |
Belladonnine | CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C |
(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid | CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O |
Brugine | CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3 |
Calystegin A3 | C1CC2([C@@H]([C@@H](CC1N2)O)O)O |
Calystegin B2 | C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O |
(2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid | CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O |
Knightinol | CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C |
Littorine | CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O |
Strobamine | CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4 |
Valeroidine | CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O |
Podophyllotoxone | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 |
Podorhizol beta-D-glucoside | COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
Saucernetin | C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C |
Sesamolinol | COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O |
Simplexoside | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
(-)-Steganacin | CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC |
Styraxin | COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O |
Syringaresinol, (+)- | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC |
Acanthoside B | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC |
Veraguensin | C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C |
Schisandrin C | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3 |
Yangambin | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC |
Cabucine | C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC |
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