title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Taltirelin | 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(CC[C@H](C4)O)C)C | 0 |
Florfenicol | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)COC)C | 0 |
N-Formyldemecolcine | CC(=O)C1=CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C | 0 |
Ferruginol | 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 | 0 |
Diterpenoid SP-II | CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 | 0 |
(+)-Calycanthidine | COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC | 0 |
Icaceine | CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O | 0 |
Landiolol hydrochloride | CC[C@@H]1CN(C[C@@]2([C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C | 0 |
gamma-Glutamylaspartic acid | C1=C(C(=O)NC(=O)O1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
1-Octadecanoyl-2-hexadecanoyl-glycero-3-phosphoethanolamine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N | 0 |
Zaluzanin C | COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Piperazinomycin | CC(C)C[C@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1 | 0 |
2-O-(beta-D-glucosyl)glycerol | C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N | 0 |
Sclareol | C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO | 0 |
Planinin | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O | 0 |
11beta-Hydroxy-6alpha,11-dimethylprogesterone | CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C | 0 |
Roxburghine B | C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCCC5(C)C)C)C | 0 |
(+)-Adlumine | C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C | 0 |
5'-Sulfamoyl-2-chloroadenosine | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0 |
(1S,7R,7As)-1-[(2R)-1-carboxypropan-2-yl]-5-[[(1S,4S)-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC | 0 |
Pimara-8(14),15-diene | CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)C)O | 0 |
Deacetylvindoline | 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 | 0 |
Gamabufotalin | CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC | 0 |
Bungeiside C | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O | 0 |
Confertiflorin | CC(=O)NCCS(=O)C1=C(N2[C@H](C1)[C@@H](C2=O)C(C)(C)OS(=O)(=O)O)C(=O)O | 0 |
Radiatin | CCC1=C2C(=CC=C1)C3=C(N2)[C@@H](OCC3)CC(=O)OCC | 0 |
[(9S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-10-enoate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4 | 0 |
Clemastine | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O | 0 |
Thiamphenicol | C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | 0 |
Mitraphylline | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C | 0 |
Cernuine | C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O | 0 |
Miserotoxin | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC5=CC6=CC=CC=C6N=C54)C)O | 0 |
Digoxigenin | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC5=C(C[C@]34C)C=NN5 | 0 |
(S)-Canadine | CC(=O)O[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2C[C@]1(C)O)CCC4=C3C=CC(=C4)OC)C | 0 |
Flucloxacillin | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O | 0 |
5-O-Methylvisamminol | C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O | 0 |
Biflorin | C1=CC(=C(C=C1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N)O)O | 0 |
Podecdysone B | C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O | 0 |
11-Nor-9-carboxy-delta-9-tetrahydrocannabinol | CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C | 0 |
Phenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCN)O)O)O | 0 |
Uvidin A | C[C@@H]1C2=C([C@@H]3[C@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O | 0 |
(17beta)-17-Hydroxyandrostan-3-one | C1CN(CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4 | 0 |
Lysyl-tyrosyl-lysine | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O | 0 |
Neamine | 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 | 0 |
Fosamprenavir | C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
Methyl N-[(4-methylphenyl)sulfonyl]glycyl-3-[amino(imino)methyl]-D-phenylalaninate | CCCCCCCC(=O)OCC(=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 | 0 |
(+)-Eudesmin | 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 | 0 |
(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoic Acid | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O | 0 |
Maltose | 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 | 0 |
Triamcinolone Acetonide | 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 | 0 |
Relcovaptan | [C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N | 0 |
N6-Methyladenosine | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C | 0 |
Oxazepam glucuronide | C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@@]([C@]4(C[C@@H]3O)C)(C(=O)COC(=O)C)O)C | 0 |
2-Deoxystreptamine 4-phosphate | C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
N-glycoloyl-D-mannosaminolactone | C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O | 0 |
(+)-Rutamarin | 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 | 0 |
Artecanin | COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 | 0 |
Biocytin | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCC3=CN=C(N3)N)C=C1Br)O)Br | 0 |
O-methylthalibrine | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2C(C3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O)O)O)O)O | 0 |
Coccutrine | C1=CC=C(C=C1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O | 0 |
Botrydial | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O | 0 |
2-Nitrophenyl-beta-D-galactopyranoside | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 0 |
Diltiazem Hydrochloride | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C | 0 |
Timolol hemihydrate | C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O | 0 |
Tiagabine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N | 0 |
Lysergamide | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2 | 0 |
Dalpanin | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC | 0 |
Senecivernine | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C | 0 |
9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-3,20-dione | C[C@@H]1C[C@H]([C@]2(C13CC([C@H]([C@@]2(C)CO)C)OC(=O)C3)O)O | 0 |
Seiricardine A | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O | 0 |
Iridotrial glucoside | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O)N | 0 |
2-Methyl-5alpha-androst-2-en-17beta-ol acetate | C[C@H]1C[C@@H](C[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O | 0 |
17beta-Hydroxy-5alpha-androstane acetate | CC1=CC2=C(C3=C([C@@H]([C@H]2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)OC)C(=C1C(=O)O)O | 0 |
10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O | 0 |
5-Iodotubercidin | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N | 0 |
Benzyl N-{3-methyl-1-[(3-methyl-1-{[(2S)-4-methyl-1-oxopentan-2-YL]carbamoyl}butyl)carbamoyl]butyl}carbamate | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O | 0 |
Inositol 1-phosphate | C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O)O | 0 |
Lysylphenylalanine | CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC | 0 |
7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one | CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)O)(CC1=O)C)C | 0 |
(+)-Vestitol | CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N | 0 |
(S)-3'-Hydroxy-N-methylcoclaurine | CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C | 0 |
Piperdial | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
N-Propylnorapomorphine | C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(C)O)C | 0 |
Vermeerin | COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O | 0 |
Diosbulbin F | C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O | 0 |
Haematoxylin | C[C@H]1CC(=O)[C@H]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 | 0 |
Tephrowatsin A | 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)O)OC)OC | 0 |
Carapanaubine | CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@H](O3)C4=CC=CC=C4 | 0 |
Pteroside D | C[C@H]1[C@H](C=CC2=CC(=O)[C@@](C[C@]12C)(C(=C)C=O)O)O | 0 |
Perindoprilat | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)N)O | 0 |
Oxymesterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4N)O | 0 |
Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, cis- | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCC(=O)O)N | 0 |
Butaclamol | C1=C[C@@]2([C@@H]3[C@@H]1[C@@H](OC(=C3)C(=O)N)OC2=O)O | 0 |
(+)-Butaclamol | CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C | 0 |
Isovelleral | C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C | 0 |
Epothilone D | C1CC[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C1)NC5=CC=CC=C45 | 0 |
NAc-DNP-Cys | C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O | 0 |
6-Methoxytaxifolin | 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 | 0 |
Kurchessine | C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC | 0 |
Subsets and Splits