title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Agnuside | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
Antirrhinoside | C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
6-Methoxytaxifolin | COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O |
Boschnialactone | C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2 |
Dolichodial | C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O |
Genipin | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O |
Ipolamiide | C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
(+)-Iridodial | C[C@H]1CC[C@@H]([C@@H]1C=O)[C@@H](C)C=O |
Iridomyrmecin | C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C |
Naringin | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O |
(+)-Neomatatabiol | C[C@H]1CC[C@H]2[C@@H]1[C@H](OC[C@H]2C)O |
Nepetalactone trans-cis-form | C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C |
Narirutin | 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(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O |
Paederoside | CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
Scandoside methyl ester | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
Swertiamarin | C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
Valtrate | CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C |
Neoastilbin | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O |
(+)-Iridodial lactol | C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O |
(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O |
Pinocembrin 7-rhamnosylglucoside | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O |
Piperaduncin B | CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O |
Poncirin | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O |
Sanggenon C | CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O |
2-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one | CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O |
(1S,2R,4S)-(-)-Bornyl acetate | CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C |
(-)-3-Carene | CC1=CC[C@H]2[C@@H](C1)C2(C)C |
Annotine | CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O |
1,2-Dihydroxymint lactone | CC1=C2CC[C@@]([C@H]([C@@H]2OC1=O)O)(C)O |
Carolinianine | CC1=C[C@@H]2[C@@H](CC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4)O |
Evodone | C[C@H]1CC2=C(C(=CO2)C)C(=O)C1 |
Cernuine | C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4 |
Fawcettidine | C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3 |
Linalyl acetate, (-)- | CC(=CCC[C@](C)(C=C)OC(=O)C)C |
Fawcettimine | C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3 |
Inundatine | C[C@@H]1C[C@H]2CC(=O)[C@@]34C[C@H](CN5[C@]3(C1)[C@@H]2CC4C5)O |
(+)-Menthofuran | C[C@@H]1CCC2=C(C1)OC=C2C |
1-[(4As,5R,7S,8aR)-5-[[(1S,5S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-6-en-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone | C[C@@H]1C[C@H]2CC3=N[C@@H](CCC3[C@@H]4C[C@H]2[C@H](C1)N(C4)C)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C |
Luciduline | C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3)C |
Lycocernuine | C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]4N2[C@H](C1)[C@@H](CC4)O |
alpha-PHELLANDRENE, (-)- | CC1=CC[C@@H](C=C1)C(C)C |
(+)-beta-Phellandrene | CC(C)[C@@H]1CCC(=C)C=C1 |
Lycoflexine | C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1 |
Lyconnotine | CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC |
Magellanine | CC1=CC(=O)[C@]23C[C@@H]4CN(CC[C@@H]4[C@H]2[C@H](C[C@@H]3C1)O)C |
Megastachine | C[C@@H]1C[C@H]2[C@H]3[C@@H]([C@@H]4[C@]25CCCN(C5=C1)CCC4)[C@@H](C(=O)O3)[C@@H](C)O |
Oxolucidine B | C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)O)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C |
Phlegmarine | C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3 |
Pulegone | C[C@@H]1CCC(=C(C)C)C(=O)C1 |
Piperitenone oxide | CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C |
Serratanidine | C[C@]1(C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O)O |
Serratine | C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O |
(+)-alpha-Terpineol | CC1=CC[C@@H](CC1)C(C)(C)O |
Spirolucidine | C[C@@H]1C[C@H]2C[C@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)C(=O)CC[C@@H](N3)C[C@H]5C[C@@H](C[C@H]6[C@@H]5CCCN6C(=O)C)C |
Umbellulone | CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C |
Arenaine | C[C@H]1[C@@H]2CCC(N2C(=NC1=O)N)(C)C=C |
Bakankoside | C=C[C@@H]1[C@@H]2CCNC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
Boschniakine | C[C@@H]1CCC2=C1C=NC=C2C=O |
Cleomiscosin A | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O |
Euglobal-Ia1 | CC(C)C[C@@H]1[C@H]2CC(C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C |
Flossonol | C[C@@H]1C[C@@H](C2=C(C1=O)C=C(C(=C2)OC)C)O |
Goniothalenol | C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O |
Haematoxylin | C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O |
Cantleyine | C[C@H]1[C@H](CC2=C(C=NC=C12)C(=O)OC)O |
Cassinine | CC[C@@H]1CCC(=O)O[C@@H]2[C@H]([C@@]34[C@@H]([C@@H]([C@H]([C@H]([C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)C |
Catheduline E2 | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C |
Celapanine | CC1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C |
(+)-8-Hydroxycalamenene | C[C@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C |
Strobopinin | CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)O |
Karwinaphthol B | C[C@H]1CC2=CC3=CC(=CC(=C3C(=C2[C@H](O1)C)O)OC)OC |
Dendrobine | CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C |
Deoxynupharidine | C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C |
Fabianine | C[C@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O |
Ochratoxin A | C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl |
Ohioensin-A | C1[C@H]2[C@@H]3[C@H](C4=C(C=CC(=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26 |
Peoniflorin | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
Rhododendrin | C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Taxifolin 3-O-acetate | CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O |
Tephrowatsin A | CC(=CCC1=C2C(=C(C=C1OC)OC)[C@@H](C[C@H](O2)C3=CC=CC=C3)O)C |
Theasinensin A | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
Tremulacin | C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O |
Uncinatone | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O |
N-(p-Hydroxyphenethyl)actinidine | C[C@H]1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O |
Jasminine | C[C@H]1C2=CN=CC(=C2CC(=O)N1)C(=O)OC |
beta-Skytanthine | C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C |
Tecomine | C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C |
Thiobinupharidine | C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7 |
Valerianine | C[C@H]1CCC2=C1C=NC=C2COC |
Wilfordine | CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C |
Hymenocardine | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)C2=CC=C(C=C2)OC1(C)C)CC3=CNC4=CC=CC=C43)N(C)C |
Pandamine | CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C |
Carlinoside | 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)O |
Isoscoparin | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
(+)-Usnic acid | CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O |
Lucenin-2 | C1=CC(=C(C=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)O |
6-Methoxyluteolin 7-rhamnoside | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O |
Neocarlinoside | 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)O |
Neoschaftoside | 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 |
Ammodendrine | CC(=O)N1CCCC(=C1)[C@H]2CCCCN2 |
Astrocasine | CN1CCCC[C@@H]1[C@H]2CC[C@@H]3C4=CC=CC=C4C=CC(=O)N3C2 |
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