title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Epimestrol | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC | 0 |
Gibberellin A53 aldehyde | C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-] | 0 |
3,14-Dihydroxycarda-5,20(22)-dienolide | C[C@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O | 0 |
Isopimaric acid | C[C@@]12CC[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC[C@H]1O2)C)OC(=O)C3=C | 0 |
Promegestone | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N | 0 |
Ticarcillin | CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2 | 0 |
Penbutolol Sulfate | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O | 0 |
Cephradine | CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@H]([C@@]56[C@@]([C@H]4C3)(CC[C@@](O5)(OC6(C)C)OC)C)OC(=O)C)C)OC | 0 |
Nandrolone benzoate | C[C@H](CCCCCCCCCCCCC[C@@H]1[C@H](C(=C)C(=O)O1)C(=O)O)O | 0 |
D-Glycero-D-manno-heptose 1-phosphate | 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 | 0 |
3b,15b,17a-Trihydroxy-Pregnenone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)O | 0 |
Cumanin | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC | 0 |
n-[(9-beta-d-Ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine | C1CCN[C@H](C1)[C@]23C[C@@H](C[C@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3 | 0 |
N-Formyl-Met-Leu-Phe | CC1=CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C | 0 |
3'-O-Methyladenosine | CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2C(=O)N | 0 |
5,6-Dihydrouridine 5'-monophosphate | 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 | 0 |
beta-D-Galp-(1->3)-beta-D-GalpNAc | CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CCC3=C(O2)C=C(C=C3)O)C | 0 |
16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone | C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O | 0 |
17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3-one | CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C | 0 |
Cephapirin | C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CCC(=O)[C@@]4(C(=O)O3)C)C)C1)C=C | 0 |
Glucosamine 6-phosphate | C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Rocaglamide | C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C | 0 |
Lariciresinol | C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C | 0 |
5alpha-Cholestan-3-one | C1=CC=C(C(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
(22S)-22-hydroxycholesterol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC=C4[C@@]3(CCC(=C4)C(=O)O)C | 0 |
Dendroamide A | CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O | 0 |
Inositol 1,3,4,5-tetrakisphosphate | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C(=C4C(=O)O3)OC)OC)OC | 0 |
(S)-2-Amino-3-(p-hydroxyphenyl)-N-(2-naphthyl)propionamide | CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C | 0 |
3,3'-Diiodo-L-thyronine | 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 |
Betamethasone phosphate | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)COC(=O)C)O | 0 |
17,21-Dihydroxypregn-4-en-3-one | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C | 0 |
Versicolorin B | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC | 0 |
Tuliposide A | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)OCC)C)C | 0 |
(S)-Norcoclaurine | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O | 0 |
4,17alpha-Dimethyl-4-aza-5-androsten-17beta-ol-3-one | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O | 0 |
Lycoflexine | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O | 0 |
Levopimaric acid | CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C | 0 |
Millettone | CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O | 0 |
5alpha-Androstan-3-one, 17beta-hydroxy-6beta-methyl-, propionate | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N | 0 |
1D-myo-inositol 1,3,4,6-tetrakisphosphate | C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O | 0 |
Nicotinate mononucleotide | C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O | 0 |
Pyrroxamycin | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3([C@H](C=CC4)O)C | 0 |
[(1S,2R,3S,4S,6R,7R,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate | CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2 | 0 |
solanapyrone D | C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O | 0 |
beta-Cubebene | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C | 0 |
Carbenicillin indanyl | C1=CC2=C3C(=C1)[C@@H]([C@H](C4=CC=CC(=C43)C=C2)O)O | 0 |
17alpha-Ethylestradiol 3-methyl ether | [C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O | 0 |
Elemol | [C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)OP(=O)(O)O)O)O | 0 |
Riboflavin tetrabutyrate | [C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)OP(=O)(O)O)O)O | 0 |
Testosterone acetate | C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O | 0 |
beta-Amyrin acetate | C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 0 |
5beta-Cholestan-3-one | C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O | 0 |
11-Epicortisol | CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
Bakkenolide A | [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O | 0 |
Lactobionic acid delta-lactone | C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O | 0 |
dTDP-beta-L-mycarose | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=C3C=CC(=C4)OC(=O)C)C | 0 |
1,3,6-Tmaqag | CC1=CC2=C(C3=C(C[C@H]2O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)C(=C1C(=O)O)O | 0 |
17beta-Hydroxyandrost-4-ene-3,11-dione propionate | CC1=C2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@@H]4C2=CC=C1)O)C(=O)O | 0 |
Petrosterol | CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl | 0 |
Karounidiol | C[C@]12[C@H]([C@@H]([C@@H]([C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)O)O)OC | 0 |
S-Formylglutathione | 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 |
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O | 0 |
Bile acid | C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N | 0 |
Terguride | C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F | 0 |
Tetrahydrofuran-D8 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O | 0 |
Cortisone | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)O | 0 |
6beta,11alpha-Dihydroxyprogesterone | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)OC(=O)N5CCC(CC5)N6CCCCC6 | 0 |
Pradimicinone II | C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N | 0 |
Chloramphenicol Palmitate | COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)OC)NCCC3=C1)OC | 0 |
Androstenediol 3-tetrahydropyranyl ether | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F | 0 |
Terpentecin | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
2-Acetamido-2-deoxy-6-O-beta galactopyranosylgalactopyranose | C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN | 0 |
Glabridin | C[C@@]12[C@H]3CC(C[C@H]3[C@@H](C(=C1C(=O)[C@H]2O)CO)O)(C)C | 0 |
Eriodictyol 7-glucuronide | C[C@H]([C@H](CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)[C@@H](CO)O)C(=O)O[C@H](C2=NC(=CS2)C(=O)OC)C(C)C | 0 |
Panipenem | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N | 0 |
Isopenicillin N | CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O)C(=C1C(=O)NC(C)C(=O)O)O | 0 |
Napyradiomycin B4 | C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO | 0 |
1,N6-Ethenodeoxyadenosine | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OS(=O)(=O)O | 0 |
Catalpol | C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F | 0 |
5-Hydroxymethyl-2'-deoxyuridine | C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)NP(=O)(O)O | 0 |
Cefacetrile | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C | 0 |
5-Aminoimidazole ribonucleoside | CC(=O)C1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C | 0 |
D-psicose 6-phosphate | CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C | 0 |
Androisoxazole | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O | 0 |
Tiquizium | CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O | 0 |
2-Aminoadenosine | C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)N)O | 0 |
Leucyl-leucyl-leucine | C[C@H](CCCN(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C | 0 |
3alpha,11beta,17alpha-Trihydroxy-5beta-pregnan-20-one | C[C@@H]1[C@H](C[C@@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O | 0 |
Dicentrine | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O | 0 |
Monocerin | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F | 0 |
Clodinafop-Propargyl | CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O | 0 |
9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O | 0 |
(S,S)-2-{1-Carboxy-2-[3-(3,5-dichloro-benzyl)-3H-imidazol-4-YL]-ethylamino}-4-methyl-pentanoic acid | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C | 0 |
Loganic acid | CC1=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)CC1=O)C | 0 |
Abn-cbd | COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O | 0 |
ent-Nateglinide | CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O | 0 |
6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol | CC1=CC(=CC2=C1[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)O | 0 |
Xylopinine | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
Maniladiol | CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N | 0 |
1-(4-Nitrophenoxy)-3-(S-glutathionyl)-2-propanol | C[C@@H]1C(=O)[C@@H](CC(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O | 0 |