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PubChemSMILESIsoTitlePC

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chemistry
pubchem
SMILES
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title
stringlengths
5
196
isomeric_smiles
stringlengths
44
100
labels
int64
0
1
Fabesetron
CC1=C2CC[C@@H](C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C
1
CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose
C[C@@H]1C(=O)C[C@H]([C@H](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
1
Dihydro-beta-erythroidine
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
1
Dihydroferulic acid 4-O-glucuronide
COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
1
5b-Cholestane-3a,7a,12a,25-tetrol
C[C@H](CCCC(C)(C)O)C1CC[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
1
Antibiotic PS 6
CC(C)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C
1
3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O
1
Wieland-gumlich aldehyde
C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O
1
Tetrahydrodeoxycortisol
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
1
7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C
C1C(=C(N2[C@H](S1)[C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)O)C(=O)O)COC(=O)N
1
Posatirelin
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H]2CCCC(=O)N2
1
(1S)-cis-(alphaS)-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
1
Thymidine-5'-phosphate
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
1
N-Acetyltalosaminuronic acid
CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@H]1O)C(=O)O)O)O
1
Flurandrenolide
C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F
1
1-Guanidino-1-deoxy-scyllo-inositol
[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O
1
Fenitropan
CC(=O)OC[C@H]([C@H](C1=CC=CC=C1)OC(=O)C)[N+](=O)[O-]
1
3-Ketosucrose
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O
1
5alpha-Ergostane
C[C@H](CC[C@H](C)C(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
1
9alpha-Hydroxyandrosta-1,4-diene-3,17-dione
C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O
1
Aloenin
CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
1
Triptoquinone A
CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
1
Isomucronulatol 7-O-glucoside
COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC
1
alpha-D-Glucopyranose, 2-deoxy-2-(dimethylamino)
CN(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
1
Sclerosporin
CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O
1
Aniflorine
CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O
1
cyanidin 3-O-beta-D-galactoside betaine
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
1
Homoormosanine
C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)CN6[C@@H]4CCCC6
1
3'-Uridylic acid
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O
1
Prolyl-prolyl-alanine
C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2
1
Delphinidin 3-O-glucoside cation
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
1
Spiroxasone
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCCO5)C
1
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4[N+](=O)[O-])O
1
Atropine
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
1
Gastrodin
C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
1
Amdinocillin
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C
1
11alpha,17beta-Dihydroxyandrost-1,4-dien-3-one
C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)O
1
16beta-Estradiol
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CCC4=C3C=CC(=C4)O
1
Thalicsessine
C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5C4N(C2=O)CCO)C(=C)C6
1
Carfecillin
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C
1
Lescol
CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
1
(R)-Canadine
COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
1
Kadsurin
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)OC)OC)OC
1
(1S,2R,5R,6S,9S,10R,13S,14S)-12-(Hydroxymethyl)-2,9-dimethyl-6-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol
C[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@]3([C@H]1C=C([C@H]([C@H]23)O)CO)O)C)C(C)C
1
Naphthgeranine D
CC1([C@H]2[C@H]([C@@H](C(=CC2C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)CO)O)O)C
1
Neoquassin
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC
1
6-Bromo-2-naphthyl beta-D-galactopyranoside
C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
1
Hatomarubigin C
C[C@@H]1C[C@@H](C2=C(C1)C=CC3=C2C(=O)C4=C(C=CC(=C4C3=O)OC)O)O
1
3-(3-Amino-3-carboxypropyl)uridine
C1=CN(C(=O)N(C1=O)CCC(C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
1
Neotriptophenolide
CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O
1
Trifolirhizin
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
1
Pretazettine
CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5
1
7alpha-Hydroxy-4-cholesten-3-one
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
1
Santonin
C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
1
Porfiromycin
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C)N
1
7-Deoxypancratistatin
C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O
1
3-O-beta-D-Galactopyranosyl-D-arabinose
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C=O)O)O)O)O)O
1
Isolycopsamine
C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O
1
Abietic acid
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
1
Festuclavine
C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
1
Bucladesine
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC
1
Auraviketone
C[C@]1(CC(=O)C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
1
Clavamycin A
C1[C@H]2N(C1=O)C[C@@H](O2)C(C(C(=O)NC(C([C@H]3CN4[C@@H](O3)CC4=O)O)C(=O)O)N)O
1
(S,R)-labetolol
C[C@H](CCC1=CC=CC=C1)NC[C@H](C2=CC(=C(C=C2)O)C(=O)N)O
1
Reticuline
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC
1
Cinchonan-9-ol, (9S)-
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
1
6-Dehydro Prednisolone
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C=CC4=CC(=O)C=C[C@]34C)O
1
Taxifolin
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
1
Isodomedin
CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O
1
Calusterone
C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C
1
Sophocarpine
C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4
1
Launobine
COC1=C(C2=C(C[C@H]3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O
1
Cordycepin
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO
1
Androstenol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C
1
4-O-Acetyl-N-acetylneuraminic acid
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)OC(=O)C
1
Elaeocarpidine
C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45
1
Paratensiol
C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OCCN(C)C)NC5=CC(=C(C=C45)OC)OC.Cl.Cl
1
Esoxybutynin
CCN(CC)CC#CCOC(=O)[C@](C1CCCCC1)(C2=CC=CC=C2)O
1
(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
1
Cynometrine
CN1C[C@H]([C@@H](C1=O)[C@@H](C2=CC=CC=C2)O)C3=CN(C=N3)C
1
Cholesta-5,7-diene-1alpha,3beta-diol
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C
1
Pseudoivalin
CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O
1
Gliotoxin
CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O
1
Adifoline
C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC
1
Cyclic cmp
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O
1
Penicillin X
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)O)C(=O)O)C
1
6-Aminopenicillanic acid
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
1
Riboflavin binding protein from chicken egg white
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O
1
(2xi)-D-gluco-heptonic acid
C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O
1
Ledol
C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O
1
D-prephenyl lactate
C[C@H](C(=O)OC1C=CC(C=C1)(CC(=O)C(=O)O)C(=O)O)O
1
Skimmin
C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
1
4-[[Glutamic acid]-carbonyl]-benzene-sulfonyl-d-proline
C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
1
(R,R)-cis-Diethyl tetrahydro-2,8-chrysenediol
CC[C@@H]1CC2=C(C=CC(=C2)O)C3=C1C4=C(C[C@H]3CC)C=C(C=C4)O
1
Decursin
CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
1
Isolobinine
CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O
1
Isoflupredone Acetate
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O
1
Tos-Arg-CH2Cl
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)CCl
1
1-Peroxyferolide
CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OO
1
Nanaomycin A
C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O
1
End of preview. Expand in Data Studio

PubChem Isomeric SMILES and Titles Pair Classification

This dataset contains pairs of isomeric SMILES strings and their corresponding entity titles, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the title correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from PubChem (ChEBI source), and it provides valuable information for tasks involving chemical entity matching.

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Collection including BASF-AI/PubChemSMILESIsoTitlePC