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Datasets:
suenoomozawa
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zinc15_190m

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Formats:
csv
Size:
100M - 1B
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Tags:
chemistry
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Dataset Viewer (First 5GB)
Auto-converted to Parquet Duplicate
smiles
stringlengths
4
254
CC(C)(C)C(=O)c1ccsc1N
Nc1ccc(CCC(F)(F)F)cc1
C[C@H]1CCCN(c2ccc(N)cc2)C1
Cc1ccc(C)c(C(=O)O)c1N=N
CCCNCc1c(O)cccc1Cl
CCN(c1ccc(N)cc1)C(C)C
Nc1ccc(COc2ccccc2)cc1
Cc1ccc2c(c1)C(=O)c1cccnc1-2
c1ccc(N=Nc2ccccn2)nc1
CC[C@@H](C)c1ccc(O)c(O)c1
Cc1ccc(C)n1-c1ccccc1O
c1cc(N=Nc2ccncc2)ccn1
CC1CCN(c2ccc(N)cc2)CC1
[N-]=[N+]=NCCC(=O)c1ccc(F)cc1
CC(=O)c1sc2ccccc2c1O
Cc1cc(C(C)(C)C)cc(O)c1O
Cc1ccc(C)n1-c1cccc(N)c1
[N-]=[N+]=NCc1ccc(Cl)nc1
[N-]=[N+]=NCc1ccc(F)cc1
COc1c(C)cnc(CN=[N+]=[N-])c1C
Nc1ccc(OCc2ccccc2)cc1
CC[C@H](C)c1ccc(O)c(O)c1
Cc1ccc(CN=[N+]=[N-])cc1
Cc1ccc(C)n1-c1cccc(O)c1
Cc1cc(C=O)c(C)n1-c1ccccc1
Nc1ccc(Nc2ccc(N)cc2)cc1
CC[C@@H](C)[C@H](C)N=[N+]=[N-]
CCNc1ccccc1NCC
Cc1ccc(C)n1-c1ccc(C=O)cc1
Nc1ccc(Oc2nccs2)cc1
CCCCCOc1ccc(N)cc1
CC[C@@H](C)[C@@H](C)N=[N+]=[N-]
CC(C)NCc1c(O)cccc1Cl
Oc1ccc(-c2ccccc2)cc1O
C[C@H]1CCCCN1c1ccc(N)cc1
Oc1cccc(-c2ccccc2)c1O
[N-]=[N+]=NCc1ccccc1F
Nc1ccc(OC2CCCCC2)cc1
C[C@@H]1CCCN(c2ccc(N)cc2)C1
CC[C@H](C)[C@H](C)N=[N+]=[N-]
CCCCc1ccc(N)cc1
Cc1cccc(CN=[N+]=[N-])c1
Cc1ccccc1CN=[N+]=[N-]
Cc1cc2n(c1)CCn1c(C)ccc1-2
Cc1ccc(C(C)C)c(O)c1O
Cc1ccc(/N=N/N(C)C)cc1
Nc1ccc(OC2CCCC2)cc1
Nc1c2ccccc2nc2ccccc12
Nc1ccc(NCc2ccccc2)cc1
COc1ccc(CCN=[N+]=[N-])cc1
C[C@@H]1CCCCN1c1ccc(N)cc1
Cc1ccc(C)n1-c1ccccc1N
CCCN(CCC)c1ccc(N)cc1
Nc1ccc(Cc2ccccc2)cc1
Cc1ccc(C)n1-c1ccc(N)cc1
CC[C@H](C)[C@@H](C)N=[N+]=[N-]
[N-]=[N+]=NCc1cccc(F)c1
Nc1ccc(N2CCCCCC2)cc1
CC(C)CCOc1ccc(N)cc1
Cc1ccc(C(C)(C)C)c(O)c1O
COC[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])c(N3CCN(CCO)CC3)c2)CC1
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1
O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12
COC(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
CCCn1c(N)c(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(=O)[nH]c1=O
CS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
Cn1c(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc(=O)n(C)c1=O
COc1ccc(S(=O)(=O)NCCN2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1
NC(=O)[C@H]1C[C@@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
Cc1c(C)[n+]([O-])c([C@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)NC(=O)NC2=O)n1CCO
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCN1CCOCC1)S(C)(=O)=O
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)NC(N)=O
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C=O)C[C@@H]32)C1=O
NC(=O)[C@@H]1C[C@@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
O=C(COC(=O)[C@H]1C[C@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
Cn1c(=O)c2c(ncn2CCN[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1
CN1CCN(S(=O)(=O)N2CCN(c3nc4sccn4c3[N+](=O)[O-])CC2)CC1
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)c1ccc([N+](=O)[O-])cc1
O=C(COC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c(S(=O)(=O)N2CCOCC2)c1
O=C(O)COCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)COCCO
CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
COC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O
NS(=O)(=O)c1ccc(NNC(=S)NCCN2CCOCC2)c([N+](=O)[O-])c1
NC(=O)[C@@H]1C[C@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
CCCn1c(N)c(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(=O)n(C)c1=O
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)NC(N)=O
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1
COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(C=O)CC1)S(C)(=O)=O
CCNC(=O)CN1CCN(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1
COC(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)n(C)c1=O
NC(=O)NC(=O)CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
Cn1c(=O)c2c(ncn2CCN[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O
End of preview. Expand in Data Studio

190M molecular structures (represented in SMILES format) randomly selected from ZINC15 database.

Used in the author's works: arxiv.org/abs/2407.20294 and arxiv.org/abs/2412.11439.

Dataset Card Author

Nianze TAO

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Size of the auto-converted Parquet files (First 5GB):
2.24 GB
Number of rows (First 5GB):
94,270,000
Estimated number of rows:
191,032,966

Models trained or fine-tuned on suenoomozawa/zinc15_190m