sagawa/ZINC-t5-v2
Text2Text Generation
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Updated
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428
Datasets:
smiles
stringlengths 2
148
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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
