title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Australine | C1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CO |
Buchananine | C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O |
Carpaine | C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C |
Codonopsine | C[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=C(C=C2)OC)OC)O)O |
Cucurbitine | C1CNC[C@]1(C(=O)O)N |
Dioscorine | CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C |
Funebrine | C[C@@H]1[C@H](OC(=O)[C@H]1N=CC2=CC=C(N2[C@H]3[C@@H]([C@H](OC3=O)C)C)CO)C |
Gerrardine | CN1[C@H](CC[C@@H]1[C@H]2[C@H](CSS2)O)[C@H]3[C@H](CSS3)O |
Hygroline | C[C@H](C[C@H]1CCCN1C)O |
Isolobinine | CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O |
Juliflorine | C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O |
Lentiginosine | C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O |
Lobelanidine | CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O |
Lobelanine | CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 |
(6S,7R)-2-azaspiro[5.5]undecan-7-ol | C1CC[C@@]2(CCCNC2)[C@@H](C1)O |
(+)-Prosopinine | CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O |
(-)-Santiaguine | C1CCN[C@H](C1)C2=CN(CCC2)C(=O)C3C(C(C3C4=CC=CC=C4)C(=O)N5CCCC(=C5)[C@H]6CCCCN6)C7=CC=CC=C7 |
(-)-Sedamine | CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O |
Schaftoside | C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O |
Vicenin 2 | C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
Violanthin | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O |
(-)-Acanthocarpan | C1[C@@]2([C@H](C3=C(O1)C4=C(C=C3)OCO4)OC5=CC6=C(C=C52)OCO6)O |
Afzelechin-(4alpha->8)-afzelechin | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O |
Casuarinin | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
Cinchonain Ia | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O |
(3R,5R)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid | C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
Eugeniin | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol | C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@@H]3[C@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)[C@@H]6[C@H]([C@@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O |
Gallocatechin-(4alpha->8)-epigallocatechin | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
Guibourtinidol-(4alpha->6)-catechin | C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)O)O)C6=CC(=C(C=C6)O)O)O |
Isoterchebin | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O |
Kandelin A-1 | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O |
ent-Apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O |
Pedunculagin | C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol | C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O |
Tellimagrandin I | C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O |
1,2,3,4-Tetragalloyl-alpha-D-glucose | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO |
Canaliculatol | C1=CC(=CC=C1[C@H]2[C@@H]3[C@H]([C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=CC(=CC3=C56)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O |
Copalliferol B | C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=C2C(=CC(=C4)O)O)C(=C([C@@H](C5=C3C=C(C=C5O)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O |
Amabiline | C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O |
Auriculine | CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC[C@H]3CCN4[C@@H]3CCC4)C |
Alkannin beta,beta-dimethylacrylate | CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C |
Aurantio-obtusin beta-D-glucoside | CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O |
Isocromadurine | C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C |
Cascaroside A | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C(C=C4O)CO |
Chryso-obtusin glucoside | CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C(=C(C=C4C2=O)OC)OC)OC |
Pulmatin | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
Coleone A | CC1=C2C(=C(C3=C1[C@@](C(O3)O)(C)CC=C)O)C(=C(C(=O)C2=O)C(C)C)O |
Heliotridine | C1CN2CC=C([C@@H]2[C@H]1O)CO |
Isolycopsamine | C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O |
Jacobine | C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O |
Frangulin B | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O |
Phalaenopsine T | COC(=O)C[C@](CC1=CC=CC=C1)(C(=O)OC[C@H]2CCN3[C@H]2CCC3)O |
Kigelinone | C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O |
Nanaomycin A | C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
Rinderine | C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O |
Obtusifolin 2-glucoside | CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O |
Physcion 8-gentiobioside | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC |
Senecivernine | C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C |
Dalpanin | CC(C)(C1CC2=CC(=C(C=C2O1)O)C3COC4=C(C(=CC(=C4C3=O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
Hildecarpin | COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O |
Hispaglabridin A | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C |
4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate | CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC |
Centrolobine | COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O |
Furcatin | C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O |
4-Hydroxyhomopterocarpin | COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC |
Gingerol | CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
Lusitanicoside | 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=CC=C(C=C3)CC=C)O)O)O)O)O)O |
(R)-4-Methoxydalbergione | COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2 |
Millettone | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C |
(-)-Mucronulatol | COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O |
(-)-Nissolin | COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O |
Ononin | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
Pachyrrhizone | COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2 |
Rotenonone | CC(=C)[C@H]1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC |
(-)-Sparticarpin | COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC |
Sumatrol | CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O |
alpha-Toxicarol | CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C |
Trifolirhizin | C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 |
(-)-Variabilin | COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O |
Syringaresinol-di-O-glucoside | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC |
1-Acetoxypinoresinol | CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@@H]2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC |
Denudatin B | C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC |
Yatein | COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 |
Eucommin A | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC |
Eudesobovatol A | C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C |
Fargesone A | C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
Acutumidine | COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl |
Cannabisativine | CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O |
Celabenzine | C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 |
Cynometrine | CN1C[C@H]([C@@H](C1=O)[C@@H](C2=CC=CC=C2)O)C3=CN(C=N3)C |
(+)-Elaeocarpine | CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O |
Elaeokanine C | CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O |
Exserohilone | CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O |
Homaline | CN1CCCN(C(=O)C[C@H]1C2=CC=CC=C2)CCCCN3CCCN([C@@H](CC3=O)C4=CC=CC=C4)C |
Lythramine | CC(=O)O[C@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCC[C@H](C1)N5CO4)O |
Mycosporine | COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO |
Palustrine | CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O |
Pilosine | CN1C=NC=C1C[C@H]2COC(=O)[C@H]2[C@H](C3=CC=CC=C3)O |
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