title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
7alpha-Hydroxydehydrocostus lactone | C=C1CC[C@@]2([C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C)O |
Auriculoside | COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O |
Betagarin | COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC |
Hymenoflorin | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(C(=O)O2)(CO)O |
3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl acetate | C[C@H]1[C@H]([C@H]2[C@@H](CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O |
[(1R,3aS,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate | 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 |
Lactucin | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO |
Ligulatin B | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)COC(=O)C)OC(=O)C2=C |
Linifolin A | 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 |
Hyenanchin | CC(=C)C1([C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O)O |
Broussin | COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O |
Michelenolide | C[C@@]12CC[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC[C@H]1O2)C)OC(=O)C3=C |
Micheliolide | CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O |
Microlenin | C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)[C@]4(CC5CC(=O)[C@]46[C@@H]5[C@@H](C[C@@H]7[C@H](C6)C(=C)C(=O)O7)C)C(=O)O2 |
Mikanolide | C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3 |
Multiradiatin | C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C |
Parthenin | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C |
1-Peroxyferolide | CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OO |
Picrotin | C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O |
Picrotoxinin | CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C |
Pleniradin | CC1=C[C@@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2 |
Plenolin | 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)O |
Polhovolide | CC1=CC[C@@H]2[C@@H]1[C@H]3[C@@H]([C@H](C[C@]2(C)OC(=O)C)OC(=O)C(C)C)[C@](C(=O)O3)(C)OC(=O)C |
Quadrone | CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C |
Isococculidine | CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1 |
Stramonin B | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@]24CO4 |
Laudanidine | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC |
Tetraneurin E | CC(=O)O[C@H]1CC[C@@]2([C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C)O |
epi-Tulipinolide diepoxide | CC(=O)O[C@@H]1C[C@@]2([C@H](O2)CC[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)C |
Lophophorine | C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3 |
Vermeerin | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2 |
(+)-Luguine | C1[C@H](C2=C3C=CC4=C(C3=CN=C2C5=CC6=C(C=C51)OCO6)OCO4)O |
Vernodalol | COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO |
Vernoflexin | CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)C |
Vernoflexuoside | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C |
Macoline | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)C=C5)OC |
Vernolepin | C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O |
Vernomenin | C=C[C@]12C[C@H]3[C@H]([C@@H]([C@H]1C(=C)C(=O)OC2)O)C(=C)C(=O)O3 |
Viscidulin B | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C |
(+)-Mecambroline | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3 |
Narcotoline | CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 |
Ochotensine | CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O |
Oxyacanthine | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC |
[1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate | C[C@H]1C[C@H]2[C@H](CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2 |
Xanthumin | C[C@H]1C[C@@H]2[C@H](CC=C1[C@@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2 |
(-)-Pellotine | C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O |
Xerantholide | C[C@H]1C[C@H]2[C@H](CC3=C(C(=O)C[C@@H]13)C)C(=C)C(=O)O2 |
Pukateine | CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3 |
Pycnamine | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC |
Levomenol | CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O |
Rodiasine | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC |
Canellal | C[C@H]1CC[C@]2([C@H](C1=C)CC=C([C@@]2(C=O)O)C=O)C |
Carotol | CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C |
Centarol | CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@]2(C)O)(C)C |
alpha-Chamigrene | CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C |
Diffutin | COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC |
(-)-beta-Chamigrene | CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C |
Cinnamodial | CC(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C=O)O)C=O |
(-)-Salsoline | C[C@H]1C2=CC(=C(C=C2CCN1)O)OC |
Cuauhtemone | CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)O)(CC1=O)C)C |
7,3'-Dihydroxy-4'-methoxy-8-methylflavan | CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O |
alpha-Cubebene | C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C |
(-)-alpha-Curcumene | CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C |
7,4'-Dihydroxy-8-methylflavan | CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O |
Cycloeudesmol | C[C@H]1CCC[C@]2([C@@]13C[C@@]3(CC2)C(C)(C)O)C |
Daucol | CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C |
Debneyol | C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@@](C)(CO)O |
Dehydromyodesmone | C[C@H]1CCC(=C1C(=O)C=C(C)C)C2=COC=C2 |
Thalmine | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC |
Dehydrongaione | CC(=CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C)C |
Tiliacorine | CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC |
Glutinosone | C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C |
Graphinone | CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C |
Hirsutic acid C | C[C@@]1(C[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=C)[C@]4([C@@H]2C1)C)O)C(=O)O |
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane | C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O |
Hydroxyisopatchoulenone | C[C@H]1CC[C@H]([C@H](C2=C(C(=O)C[C@H]12)C)O)C(=C)C |
Ipomoeamarone | CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C |
Juvabione | C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC |
Lubimin | C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O |
Phytuberin | CC(=O)OC(C)(C)[C@@H]1CC[C@]2(CO[C@]3([C@]2(C1)OC=C3)C)C |
Pinguisone | C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C |
Rugosal | CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C=O)O)C |
Sclerosporin | CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O |
beta-Selinene | CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C |
Farrerol | CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C)O |
Fisetinidol | C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O |
Fisetinidol-4beta-ol | C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O)O |
Solavetivone | C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C |
Tetradymol | C[C@H]1CCC[C@]2([C@@]1(CC3=C(C2)OC=C3C)C)O |
Thujopsene | CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C |
12,13-Epoxytrichothec-9-en-4-ol acetate | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C |
alpha-Vetivone | C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C |
beta-Vetivone | C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C |
alpha-Ylangene | CC1=CCC2C3C1[C@]2(CCC3C(C)C)C |
Garbanzol | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O |
Glepidotin B | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)C |
Glycyphyllin | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O |
7-Hydroxyflavan | C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=CC=C3 |
Kazinol A | CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CCC3=C(O2)C=C(C=C3)O)C |
6-Methoxyaromadendrin 3-O-acetate | CC(=O)O[C@@H]1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)OC)O)C3=CC=C(C=C3)O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.