Datasets:
BASF-AI
/
PubChemSMILESIsoTitlePC

Dataset card Viewer Files Community
title
stringlengths
5
196
isomeric_smiles
stringlengths
44
100
labels
int64
0
1
Temocapril hydrochloride
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
0
Eplerenone
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
0
Capecitabine
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)O)OC
0
alpha-D-manno-heptulopyranose
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
0
Thymidine-5'-triphosphate
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C
0
Hapalosin
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@]45[C@@]3(CCC(=O)[C@@H]4O5)C)C
0
Dexamethasone phosphate
CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
0
Muricholic acid
C[C@H](CC[C@@H](C(C)C)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
0
Propranolol glucuronide
C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)OP(=O)(O)O
0
2-(S-Glutathionyl)hydroquinone
C[C@@H](C(=O)NC(CCC(=O)N[C@H](CCC[C@H](C(=O)O)N)C(=O)NCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O
0
Joro spider toxin
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)N
0
Pentosidine
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H]4C[C@]5([C@H]3CC[C@@H]5C(=O)CO)C(O4)O)O
0
(6R,6aR,13S,13aS)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine
CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C
0
Uric acid ribonucleoside
C1C[C@H](N(C1)C(=O)[C@H](CCCCN=CNC2=CC=C(C=C2)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O)C(=O)O
0
p-Nitrophenyl thymidine 5'-monophosphate
C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N
0
2-Hydroxy-3-deoxyestradiol
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O
0
Estradiol 17-sulfate
C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O
0
Wortmannin
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)F
0
3-Hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
0
1,2-Dioctanoyl-sn-glycero-3-phosphoinositol
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
0
Austalide B
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
0
Alitame
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
Alfaxalone
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
0
p-Glucosyloxymandelonitrile
C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl
0
Stramonin B
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C
0
Quadrone
CC(=CCC/C(=C/CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)C
0
Gerrardine
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CN=[N+]=[N-])O)[N+](=O)[O-]
0
Fumagillol
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
0
Marimastat
CO[C@H]1C[C@H]2[C@]3(CCN2[C@H](C4=CC5=C(C=C43)OCO5)O)C=C1
0
Prunasin
C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O
0
Obacunone
C1C=C2[C@H]3CN([C@H]2[C@@H]([C@H]1O)O)CC4=CC5=C(C=C34)OCO5
0
(+)-Sceletium A4
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O)F
0
Arnottin II
CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@@H]2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC
0
(+)-2,7-Dideoxypancratistatin
C(C1([C@@H]2C(C34[C@@H](C(O2)(OC1C3C([NH+]=C(N4)N)O)[O-])O)O)O)O
0
Podolide
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)O
0
(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
0
Teleocidin B4
CC(=O)[C@]1(CC([C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C5CC5[C@]34C)Cl)C)O)OC(=O)C
0
Glaucolide A
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)Cl
0
Apodine
CCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCC
0
Alstonine
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
0
Gemcitabine triphosphate
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
0
Voglibose
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
0
Deprodone propionate
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O
0
Betamethasone Acetate
C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O
0
Myrciacitrin II
CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
0
Coclaurine
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
0
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C
0
Flomoxef
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC
0
(+)-Bornyl diphosphate
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
0
L-Cysteine, N-acetyl-S-((5,8-dihydro-3,6-dimethoxy-5,8-dioxo-1-hydroxy-7-(hydroxymethyl)-2-naphthalenyl)methyl)-
CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
0
Fibrostatin B
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N
0
Vestitone
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C)C(C)C
0
Hydrocortisone Aceponate
C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O
0
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
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
0
4H-Dibenzo(de,g)quinolin-3-ol, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)-
C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2)CC=C4[C@@]3(CC[C@@H](C4)O)C
0
Melleolide
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O
0
Vicianose
C[C@@H]1[C@]2([C@@H](C[C@@H](O1)C3=C2C(=O)C4=C(C5=C([C@H]6[C@H](CC(=O)O6)OC5C)C(=C4C3=O)O)O)O)O
0
9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)-
COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O
0
Ergoline, 8,9-didehydro-6,8-dimethyl-, (10beta)-
COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O
0
Deoxycholic Acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
0
(R)-Norlaudanosoline
CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)O[C@@H](CC(=O)N[C@H](C(=O)O1)CO)CCCCCCC)CO
0
Galbeta1,3GlcNAc
CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
0
(S)-2-Methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine
C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C
0
Fluorometholone Acetate
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O
0
Piptanthine
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
0
Totarol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
0
3beta-Acetoxy-19-hydroxyandrost-5-en-17-one
CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
0
Licorisoflavan A
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
0
Emetamine
CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5
0
1-hexadecyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine
C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C
0
Androst-4-ene-3,11-dione, 17-hydroxy-17-methyl-, (17beta)-
COC1=C(C=C2C(=C1)C(=O)N3[C@@H](CC[C@@H]3O)C=N2)O
0
Vidarabine
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
0
Cefalonium
CCC(=O)O[C@@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@@H](C)CN(C)C
0
(6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
C[C@@H]1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4C(=O)C)C)C
0
Betamethasone Dipropionate
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.O.Cl.Cl
0
Laurolitsine
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O)N
0
Xanthosine-5'-monophosphate
C1=NC(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N
0
Calpeptin
CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
0
L-tagatofuranose 6-phosphate
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C=O
0
Strobopinin
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC
0
Diphosphomethylphosphonic acid adenosyl ester
CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
0
Lamiide
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F
0
Lamioside
C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
0
Paramethasone Acetate
CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
0
3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@H](CO)O)[C@H]([C@@H](CO)O)O)CO)O)O
0
2-hydroxy-1-[(17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
C[C@H](CCCC(C)CO)[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(CCC(=O)C4)C)O)O)C
0
Z-Arg-Arg
CC(=O)C1=C([C@@]2([C@@H](CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)O)[C@@H](C1=O)O)O)O
0
trans-Benzo(a)pyrene-11,12-dihydrodiol
C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
0
3-hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
0
Ceforanide
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O
0
Cefonicid
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)Br
0
L-Arabinose, 2-amino-4-((2-amino-1-oxopropyl)amino)-2,4-dideoxy-, (R)-
C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O
0
2-Acetamido-2-deoxy-D-galactonolactone
C1C[C@](O[C@H]1OCC(F)(F)F)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
0
Brevianamide F
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C(=O)O
0
16alpha,17alpha-Epoxyprogesterone
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
0
Abieta-7,13-diene
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C
0
Tetraneurin E
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
0
9-O-Demethylhomolycorine
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
0
1,6-di-O-phosphono-D-fructose
C1=CC(=CC=C1CP(=O)(O)O[C@H](C2=CC=C(C=C2)[N+](=O)[O-])[C@@H](CO)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F
0
Aldehydo-muramic acid
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CN
0