title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Fruticosonine | C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCC2=CNC3=CC=CC=C32 |
Geissoschizoline | CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO |
Cichoriin | C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
Haplophytine | CN1CC[C@@]2(C3=C(C(=CC=C3)O)N4[C@]1(C2=O)CCC4=O)C5=C(C(=C6C(=C5)[C@@]78CCN9[C@]71[C@@](CCC9)(CC(=O)O1)C=C[C@H]8N6C)OC)OC |
(-)-Columbianetin | CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O |
Hodgkinsine | CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)C4=C5C(=CC=C4)[C@]6(CCN([C@H]6N5)C)[C@@]78CCN([C@@H]7NC9=CC=CC=C89)C |
Hypaphorine | C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] |
Leurosidine | CC[C@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O |
Vinleurosine | CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41 |
Mesembrinol | CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC |
Physovenine | C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C |
Roxburghine B | C[C@]12[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58 |
(R)-Tetrahydroharmine | C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC |
Trichotomine | C1[C@H](N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)C[C@H](N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O |
Usambarine | CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 |
Decuroside III | CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
Decursin | CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C |
Decursinol | CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C |
Dihydrosamidin | CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
Disenecionyl cis-khellactone | CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C |
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin | CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C |
Isosamidin | CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C |
Libanorin | CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C |
Peucenidin | CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C |
Absinthin | C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O |
(3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione | C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C |
Acroptilin | C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O |
Angustibalin | C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2 |
Arctolide | CC(=O)O[C@H]1C[C@H]2[C@@]3(C[C@H]4[C@H](C[C@]2(C1=C)O)C(=C)C(=O)O4)CO3 |
Arnicolide A | C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C |
Artabsin | C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O |
Artecanin | C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O |
(+)-Rutamarin | CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C |
Rutarin | CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
Samidin | CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C |
Visnadine | CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
Abyssinone I | CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C |
Abyssinone V | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C |
Afzelechin | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O |
(+)-Adlumine | CN1CCC2=CC(=C(C=C2[C@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC |
Aknadicine | COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O |
Alamarine | C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O |
Alangicine | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O |
Alangimarckine | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O |
Alpinine | CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@H](O3)OC)C(=C(C=C4)OC)OC)OC)OC |
Amurensine | CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O |
Ankorine | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O |
(-)-Apoglaziovine | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC |
(-)-Argemonine | CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC |
(-)-Armepavine | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC |
Autumnolide | C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)O)C(=C)C(=O)O2 |
Bakkenolide A | C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C |
Canin | C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O |
Chlorochrymorin | C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O |
[(3aR,4S,6aR,8R,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate | C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O |
Conchosin A | C[C@]12[C@H]3[C@@H](CC[C@H]4[C@@]1([C@@H](CC2=O)OC4)O)C(=C)C(=O)O3 |
Calafatimine | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC |
(+-)-Carnegine | C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC |
Confertifolin | C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C |
Caseadine | COC1=C(C2=C(CCN3[C@H]2CC4=CC(=C(C=C4C3)OC)OC)C=C1)O |
Coriamyrtin | CC(=C)[C@@H]1[C@@H]2C[C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C |
Cassyfiline | COC1=C(C=C2C[C@H]3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O |
alpha-Cyclocostunolide | CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C |
beta-Cyclocostunolide | C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3 |
Cassythicine | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3 |
Cephaeline | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
8-Deoxylactucin | CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO |
Corpaine | CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC |
Dihydrogriesenin | C[C@@]12CCC3=CC[C@H]4[C@@H](C[C@]3(O1)CO2)OC(=O)C4=C |
Dihydromikanolide | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O |
Cularicine | CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5 |
Drimenin | C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C |
Cularidine | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC |
Elephantin | CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C |
Elephantopin | CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O |
Eremofrullanolide | C[C@H]1CCCC2=C[C@H]3[C@@H](C[C@]12C)C(=C)C(=O)O3 |
Eremophilenolide | C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)C)C |
Cularimine | COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1 |
Daphnandrine | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)O)OC |
Emetamine | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC |
Erysonine | COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O |
Erysotrine | CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1 |
Erythratidine | CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC |
Eschscholtzidine | CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4 |
Fetidine | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC |
Fumaricine | CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC |
Gigantine | C[C@H]1C2=CC(=C(C(=C2CCN1C)O)OC)OC |
Farinosin | C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)[C@@](C(=O)O3)(C)O |
Fastigilin B | C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C |
Fastigilin C | C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C |
Florilenalin | C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O |
Geigerin | C[C@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H](C3=C(C(=O)C[C@H]13)C)O |
Suavedol | CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC |
Hasubanonine | CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC |
(-)-alpha-Hydrastine | CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 |
Glaucolide A | CC(=C)C(=O)O[C@H]1C[C@@](C(=O)CC[C@@]2([C@H](O2)[C@@H]3C1=C(C(=O)O3)COC(=O)C)C)(C)OC(=O)C |
Ipecoside | CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O |
Glaucolide B | CC(=O)OCC1=C2[C@H](C[C@@](C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)(C)OC(=O)C)OC(=O)C |
Granilin | C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3 |
Grosheimin | C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O |
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