title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Populin | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O |
5beta-Pregnane-3,20-dione | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C |
Zymosterol | C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
(20R)-20-Hydroxypregn-4-en-3-one | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O |
Allotetrahydrocortisol | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O |
Orotidine | C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O |
propionyl-CoA | CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
alpha-ISOSPARTEINE | C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4 |
alpha-Eudesmol | CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C |
Colchicoside | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
Cryptopleurine | COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC |
Corynanthine | COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O |
Butin | C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O |
Zingiberene | CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C |
Gibberellin A7 | C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O |
Totarol | CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O |
Taraxerone | C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C |
Brexanolone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C |
Allopregnanolone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
Prunin | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O |
Uvaol | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO |
5beta-Cholanic acid | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C |
A'-Neogammacer-17(21)-ene | CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C |
Hyocholic acid | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
5alpha-Pregnane-3,20-dione | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C |
Ledol | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O |
Melezitose | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O |
D-malate | C([C@H](C(=O)O)O)C(=O)O |
Gypsogenin | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O |
21-Deoxycortisol | CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O |
Glycyl-L-tyrosine | C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CN)O |
ethyl (2S)-2-hydroxypropanoate | CCOC(=O)[C@H](C)O |
N6-Acetyl-L-lysine | CC(=O)NCCCC[C@@H](C(=O)O)N |
19-Norandrostenedione | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34 |
Cholesta-3,5-diene | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C |
alpha-Amyrenyl acetate | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C |
Glycyl-L-leucine | CC(C)C[C@@H](C(=O)O)NC(=O)CN |
6alpha-Methylprogesterone | C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C |
D-cysteine | C([C@H](C(=O)O)N)S |
19-Oxoandrostenedione | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34C=O |
16-Dehydropregnenolone acetate | CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
3,5-Diiodo-L-thyronine | C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I |
L-Penicillamine | CC(C)([C@@H](C(=O)O)N)S |
Aldehydo-muramic acid | C[C@H](C(=O)O)O[C@H]([C@H](C=O)N)[C@@H]([C@@H](CO)O)O |
gamma-Glutamylglutamate | C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N |
16-Dehydropregnenolone | CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
(-)-Verbenone | CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C |
5alpha-Androstan-3beta-ol | C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC2)C)O |
Propicillin | CCC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3 |
trans-1,2-Cyclohexanediol | C1CC[C@H]([C@@H](C1)O)O |
cis-1,2,3,6-Tetrahydrophthalimide | C1C=CC[C@H]2[C@@H]1C(=O)NC2=O |
Albizziin | C([C@@H](C(=O)O)N)NC(=O)N |
Histidine methyl ester | COC(=O)[C@H](CC1=CN=CN1)N |
Quinacillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=NC4=CC=CC=C4N=C3C(=O)O)C(=O)O)C |
cis-1,2-Cyclohexanediol | C1CC[C@@H]([C@@H](C1)O)O |
N-alpha-Acetyl-L-lysine | CC(=O)N[C@@H](CCCCN)C(=O)O |
Melanostatin | CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1 |
5-Methylcytidine | CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
4-Nitrophenyl beta-D-glucopyranoside | C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Methyl L-argininate | COC(=O)[C@H](CCCN=C(N)N)N |
Firefly luciferin | C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O |
Dextromoramide | C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 |
Ala-Tyr | C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N |
Glycyl-L-phenylalanine | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CN |
4-Nitrophenyl alpha-D-glucopyranoside | C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Droxidopa | C1=CC(=C(C=C1[C@H]([C@@H](C(=O)O)N)O)O)O |
N-Methyl-L-aspartic acid | CN[C@@H](CC(=O)O)C(=O)O |
Quebrachamine | CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34 |
3b-Hydroxy-5-cholenoic acid | C[C@H](CCC(=O)O)[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 |
Digoxigenin bisdigitoxoside | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)C)C)O)O |
Digoxigenin monodigitoxoside | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O |
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acrylate | C[C@]12CC[C@H](C1(C)C)CC2OC(=O)C=C |
Mexicanin I | C[C@@H]1C[C@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 |
Podocarpic acid | C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O |
(S)-dimethyl 2-aminopentanedioate | COC(=O)CC[C@@H](C(=O)OC)N |
(5beta)-3,6-Dioxocholan-24-oic acid | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)C |
(R)-3-(Pyrrolidin-2-yl)pyridine | C1C[C@@H](NC1)C2=CN=CC=C2 |
Prednisolone Tebutate | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O |
Demegestone | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C |
N-carbamoyl-L-aspartate | C([C@@H](C(=O)O)NC(=O)N)C(=O)O |
L-Aspartyl-L-phenylalanine | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N |
beta-Cubebene | C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C |
Fosfomycin calcium | C[C@H]1[C@H](O1)P(=O)([O-])[O-].[Ca+2] |
Xanthorrhizol | CC1=C(C=C(C=C1)[C@H](C)CCC=C(C)C)O |
L-Thioproline | C1[C@H](NCS1)C(=O)O |
Carbenicillin indanyl | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)O)C |
(R)-N-(1-Methyl-2-phenylethyl)adenosine | C[C@H](CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
Phomenone | C[C@H]1[C@@H](CCC2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=C)CO)O |
Colletotrichin | CC1=C(C(=O)C(=C(O1)OC)C[C@H]2C(=C)CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(C)(C)O)O)C)C(=O)OC |
2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
alpha-Cypermethrin | CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C |
Fenitropan | CC(=O)OC[C@H]([C@H](C1=CC=CC=C1)OC(=O)C)[N+](=O)[O-] |
Fenpropimorph | C[C@@H]1CN(C[C@@H](O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C |
Levcromakalim | CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C |
Oxetin | C1[C@@H]([C@@H](O1)C(=O)O)N |
4-Methylumbelliferyl-galactopyranoside | CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O |
Nicotinyl alcohol tartrate | C1=CC(=CN=C1)CO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O |
6-Deoxyglucose | C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O |
2'-Adenylic acid | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N |
stearoyl-CoA | CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
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