Datasets:

sagawa
/

ZINC-canonicalized

smiles stringlengths 2 148
O=C1NCCN1[C@@H]1CCC[NH+](Cc2cccc(O)c2)C1
CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCCN1CCCCCC1
Cc1nc(-c2ccc(NC(=O)[C@H]3C[C@H]4CC[C@@H]3O4)cc2)cs1
COc1ccc(C(=O)[C@H](C)Sc2nc(-c3cccs3)n[n-]2)cc1OC
CCOC(=O)c1sc(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)nc1-c1ccccc1
O=C(NC[C@H]1CCCO1)c1ccc2c(c1)ncn2-c1ccccc1
O=C(c1cc(F)c(F)cc1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1
Cc1c(C(=O)N(Cc2ccccc2)[C@@H](C)CCO)cnn1-c1ccccn1
C[C@@H](Oc1cccc(C#N)c1)C(=O)Nc1cc(C2CCOCC2)n[nH]1
CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n[nH]c1=O
O=C([C@H]1CCCN1C(=O)c1cccs1)N1CC=C(c2c[nH]c3ccccc23)CC1
Cc1[nH+]cccc1NC(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1
O=C(c1ccc(Cl)nc1)N1CCC[C@H]1CCc1ccccc1
C[NH+](CC(=O)N1CCC(O)CC1)Cc1nnc(C2CCC2)o1
COc1ccc(COCCNC(=O)NCCc2cc[nH+]cc2C)cc1
O=C1Nc2ccc(Cl)c(Cl)c2C1=O
CCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
CC(C)C[NH2+][C@H](C(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1
COc1cccc(C[C@@]2([NH3+])C[C@H]2C)c1
COCCCN1C(=O)CC[C@H]2CN(Cc3cnc(OC)nc3)CC[C@H]21
CC(=O)c1ccc(NC(=O)[C@@H](C(C)C)N2C[C@@H](C)O[C@H](C)C2)cc1C
Cc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCCC[NH+]2CCCC2)cc1C
C[C@H]1CCCCN1C(=O)C[C@@](C)(C(=O)O)c1ccccc1
COC(=O)[C@@]1(C)CCN(CC2=CCCOC2)C1
CCN1CC[NH+](C[C@@H](C)CNC(=O)N(CC)[C@H](C)c2cccnc2)CC1
CCC[NH2+][C@@H](Cc1ncnn1CC)C(C)(C)N1CCCC1
Cc1csc(CNC(=O)c2ccccc2)n1
Cc1nn(C)c(C)c1CCC(=O)N1CCN(C(=O)c2ccccc2F)CC1
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@@H]3CCCO3)cc2)cc1
C[C@@H]1CC[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@@]12CC[C@@](CO)(CC(=O)[O-])O2
CCc1nn(C)cc1CNCc1ccc(-n2nc(C)cc2C)nc1
CCOc1ncccc1Cn1cc(-c2[nH+]ccn2C)nn1
CC(C)NC(=O)C1CCN(C(=O)N[C@H]2C[C@@H](C)N(c3ccccc3)C2)CC1
Cc1csc(N2CCN(S(=O)(=O)c3ncn(C)c3Cl)CC2)n1
CN[C@H](C)c1ccnc(O[C@H]2CC[C@H](C)[C@@H](C)C2)c1
Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
CC(C)(C)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)COc3ccc(F)cc3Cl)n2)cc1
CC(C)[C@H](O)C[NH2+][C@@H](c1cccc(C(F)(F)F)c1)C1CC1
C[C@@H]1CCCN(c2cc(N3CCCC3)nc[nH+]2)C1
O=c1[nH]nc(-c2cc([N-]S(=O)(=O)c3ccc(F)c4ncccc34)cc(C(F)(F)F)c2)[nH]1
CN(C)CCN1CCCN(CCCC[NH3+])CC1
O=C1CNc2ncnc(Nc3cnn(Cc4ccccc4F)c3)c2N1
O=C(CCSc1ccccn1)Nc1cccc(C[NH+]2CCCCC2)c1
CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3ccc(Br)cc3)c2)CC1
O=C(CNc1ccc(N2CCCC2=O)c(F)c1)NCc1cccs1
C[C@H](NC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c1ccc(-n2cncn2)cc1
Cc1ccc(-n2[nH]c(C(=O)NCc3csc(C4CC4)n3)cc2=O)cc1
CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C(C)C
O=C(Nc1cnc(-c2ccccc2)s1)N[C@@H]1CCC[C@H]2OCC[C@H]12
COc1cc(-c2noc(Cn3ccnc3C)n2)cc(OC)c1OC
C=CCOc1ccccc1C[NH+]1CCc2nnc([C@H](C)NC(=O)CCc3ccccc3)n2CC1
C[C@H]1CCC2=C1N=CC[NH2+]2
CCc1ccc([C@@H](O)[C@H](C[NH3+])c2cccc(OC)c2)o1
CC[C@H](C)NC(=O)Cn1c([C@H](C)NC(=O)c2cccc(C)c2)nc2ccccc21
CC(C)CCC[C@H](C)NC(=O)c1nc(C(C)(C)C)n[nH]1
CC[C@@H](COC)NC(=O)c1ccc(-n2cc[nH+]c2SC)cc1
COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1
C=CCN(CC=C)C(=O)[C@@H](C)N1CCN(CCO)CC1
CCCC(CCC)CC(=O)NC[C@@H](O)COC
O=c1c2c(-c3cccc(Cl)c3)n3ncnc3nc2ccn1Cc1ccc2c(c1)OCO2
O=C(N[C@]1(C(F)(F)F)N=C([O-])N(Cc2cccnc2)C1=O)C1CCCCC1
O=C(Cn1c(=O)[nH]c2ccccc21)NCC1(c2ccc(F)cc2)CC1
Cc1cc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)ccc1F
CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1cccc([N-]S(C)(=O)=O)c1
Nc1ccc(CC(=O)OC[C@H]2Cc3ccccc3S2)cc1
COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(C)=O
O=C([O-])c1ccc(COc2cccc(Br)c2)o1
O=C(NCCc1coc(-c2ccccc2)n1)c1ccc([O-])c(Cl)c1
CCCCNC(=O)C1(NCCC(=O)Nc2ccccc2C)CCCCC1
C[C@H]1C(=O)O[C@@H]([C@@H]2CCC[C@H](CCC(=O)[O-])O2)[C@H]1O
Cn1c[nH+]c2c1CCN(Cc1cccc(OCC(F)(F)F)c1)C2
COc1cccc(C(=O)NCc2nnc(SCC(=O)c3cn(C)c4ccccc34)n2C)c1
Cc1ccc(SCC(F)(F)F)c(NC(=O)CC[C@H]2CCCO2)c1
Cc1cc(C[C@H](C)NC(=O)c2ccccc2-c2nc[nH]n2)[nH]n1
CN[C@H]1c2ccccc2C[C@H]1N1CCN2CCC[C@@H]2C1
Cc1noc(C[NH2+]C2(c3nccs3)CCCC2)n1
COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1
C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCOC[C@@H]1C1CC1
Cc1nn(Cc2ccccc2)c(C)c1CNC[C@H](CCO)c1ccccc1
O=C(CCCc1ccc(Cl)cc1)N[C@@H]1CCc2n[nH]cc2C1
CC#CC[C@@H](NC)C(C)(C)[NH+](CC)CC
COc1ccc(OCC(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCCC2)cc1
N#C[C@@H](c1ccccc1)N1CC[NH+](Cc2noc(-c3ccoc3)n2)CC1
c1ccc(C2CC2)c(C[NH2+]Cc2ccn[nH]2)c1
Cn1nnc2ccccc2c1=O
CCCN[C@@H](c1nc(C)c(C)s1)c1cncn1C1CC1
Cc1cccc2c1S(=O)(=O)[C@H](C)[C@@H](C)C2=O
CC[NH+](CC)CC(=O)N1CCC[C@]2(CCC(=O)N(Cc3ccc[nH+]c3)C2)C1
CCOc1cccc(C[NH+]2C[C@@H](C)OC[C@@H]2c2ccccc2)c1O
COc1ccc(NC(=O)N[C@@H]2[C@@H](CO)[C@H]3CC[C@@H]2C3)cc1OC(F)F
CC[C@@H]1CCCN(C(=O)NCc2ccc3c(c2)OCO3)C1
CCCC[NH+]1CCCC[C@H]1CNC(=O)N1CCC[C@H](CCO)C1
Cc1ccc([C@H](C)NC(=O)N(CC[NH+](C)C)Cc2cccs2)cc1
Cn1c(=O)n(CC(=O)OCC(=O)c2ccccc2)c2ccccc21
COCc1ccc(CNC(=O)CN2[C@H](C)COC[C@H]2C)cc1
Cc1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(OCCC(C)C)c1)N(Cc1ccccc1)C3=O
O=C1CCCN1CC[C@@H]1CCCCN1c1ncnc2sc3c(c12)CCNC3
NC(=O)c1ccn(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)n1

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dataset description

We downloaded ZINC dataset from here and canonicalized it. We used the following function to canonicalize the data and removed some SMILES that cannot be read by RDKit.

from rdkit import Chem
def canonicalize(mol):
    mol = Chem.MolToSmiles(Chem.MolFromSmiles(mol),True)
    return mol

We randomly split the preprocessed data into train and validation. The ratio is 9 : 1.

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Size of downloaded dataset files:

582 MB

Size of the auto-converted Parquet files:

582 MB

Number of rows:

22,992,522

Models trained or fine-tuned on sagawa/ZINC-canonicalized