smiles stringlengths 4 321 |
|---|
C#C[C@H](C)NC(=O)N1CCC[C@@H](C(=O)NCCC)C1 |
C=CCNC(=O)COC(=O)[C@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1 |
CC[C@@H]1C[C@@H](C)CN1c1nnc(CCCc2ccccc2)n1CCCN1C[C@@H](C)O[C@@H](C)C1 |
CCCC[C@H](C)C(=O)N1C[C@H](O)[C@@H](N(C)C(=O)c2cc[nH]n2)C1 |
C[C@H]1CCCN(C(=O)c2cc3n(n2)CCCO3)[C@H]1CO |
CO[C@@H]1C[C@H]([C@H](NN)c2csc(C(C)(C)F)n2)C1(C)C |
CC(=O)N1CC[C@H]([C@@H]2CCCN(C(=O)c3cc(C(C)C)n(C)n3)C2)C1 |
COc1ccc(C(=O)N(C)C[C@H]2C[C@@H](O)C2)cc1S(=O)(=O)N(C)Cc1ccccc1 |
C=C[C@H](CC)CC(=O)NCCCN[C@@H](C)C(=O)N1CCCCC1 |
CCCN[C@H]1CC[C@@H]1NC(=O)CCCC(F)(F)F |
C[C@H](NC[C@@H]1CCOC1)c1ccc(CNC(=O)CC(C)(C)C)cc1 |
CCOC(=O)N(C)C1CCN(c2nnc(C3CCCC3)n2CCO[C@@H]2CCCC[C@H]2C)CC1 |
C1=CO[C@@H](CNCC2(CC3CCC3)CC2)CC1 |
CCOC(=O)N1CCC[C@@H]([C@@H](C)NC(=O)Nc2ccc(Cn3cccn3)cc2)C1 |
Cc1c[nH]c(C(=O)N[C@H]2C[C@@H](CNC(=O)C3=CCOCC3)C2)n1 |
CCNC(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)n2C[C@]2(O)CCOC2)CC1 |
CCc1ccnc(C(=O)N[C@@H](C)[C@@H](C)NCc2nc(C(C)C)no2)c1 |
C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)C(=O)NCCc1cnccn1 |
COCC1(C(=O)N[C@@H](CO)CNC(=O)/C=C\c2ccc[nH]2)CCCC1 |
CCN1CCC[C@H](CNC(=O)Nc2cc(N3CCOCC3)c(Br)cn2)C1 |
COCCN(CC(F)F)C(=O)CCCNC(=O)C1CC1 |
CC(C)[C@H](Oc1ccccc1Br)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 |
CC(C)=CC(=O)NC[C@@H](O)CNC(=O)CS(C)(=O)=O |
CO[C@@H](C)CN(C)CCN(C)C(=O)[C@H](C)C(C)(F)F |
C=CCC1(C(=O)NCCN(C)CC[C@@H]2CCCCO2)CCCC1 |
O=C(NCc1ccccc1N1CCOCC1)N1CCO[C@@H](C(F)F)C1 |
Cc1nnc(NC(=O)N2CCN(Cc3ccc(Br)s3)CC2)s1 |
CCCC(=O)N1CCC(C)(NC(=O)[C@H]2CNC(=O)N2)CC1 |
COC(=O)Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H]3C[C@H]3C2)c1 |
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC[C@H](O)c3ccsc3)cc12 |
Cc1ccc(C)n1-c1nc(CC(=O)N2CC[C@@](C)(C(=O)OC(C)(C)C)C2)cs1 |
O=C(NS(=O)(=O)c1cccs1)c1ccc(OC2CCCC2)cc1 |
CO[C@]1(CO)CCCN([C@@H](C)c2nccc(N)n2)C1 |
CC(C)C[C@H](CNC(=O)[C@H](C[C@@H]1CCCO1)C(F)(F)F)CC(=O)O[C@H]1CCOC1 |
CC(C)(C)SC1(C(=O)O)C[C@H]2CCC[C@@H](C1)S2(=O)=O |
Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(C)(C)C)cc2)cc1C |
CC(=O)c1cccc(N(C)CC2(O)CCCCCC2)n1 |
CCn1nccc1[C@H]1OCC[C@H]1NC(=O)COc1ccc(Cl)c(Cl)c1 |
CN(C)[C@@H](CNC(=O)N[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1)c1ccco1 |
O=C(O)c1cc(CN[C@H]2CC[C@H](c3ccc(Cl)cc3)C2)c[nH]1 |
C[C@@H](C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(F)nc1F)n1cnnn1 |
CN(C)c1ncc(C(=O)N2CC(C)(C)[C@@H]2[C@@H]2CCCO2)cc1Cl |
C/C=C(\C)C(=O)N1C[C@@H](NC(=O)CN2CCCNC2=O)[C@H](OC)C1 |
CC(C)(CNS(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2)c1cccc(F)c1 |
Cc1nc(CN2CCCN(c3nccc(C(F)(F)F)n3)CC2)no1 |
Cn1ncc(CN2C[C@@H]3OCCN(Cc4ccccc4)[C@@H]3C2)c1Cl |
Cc1ccc(-c2nc(NC(=O)c3cnc4ccsc4c3)sc2C)s1 |
CC[C@@H]1CN(CC)CCN1CC[C@@H]1CCNC1=O |
O=C(NCCCCCCC1CC1)[C@@H]1CCNC2(CC2)C1 |
C[C@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2CCC3)CC1 |
O=C(N[C@@H](CCl)c1cccs1)[C@@H]1C2C[C@@H]3C1[C@@H]3C2 |
Cc1sccc1C(=O)N[C@H](CO)CNC(=O)[C@H](C)n1cccn1 |
CN(C)CC[C@H](NC(=O)CNS(=O)(=O)c1cccnc1)C(C)(C)C |
Cc1nc[nH]c1C(=O)N1CC[C@H](Nc2ccnc(C3CC3)n2)C[C@H]1C |
CCCNC(=N)N[C@H](CC)[C@H]1CCCCO1 |
CCn1ncc(C(=O)N(C)C2CN(C(=O)Cn3nccn3)C2)c1C |
C[P@@]1(=O)C[C@H](OCCC2CC2)[C@@H](N)C1 |
O=C(c1cc(F)cc([N+](=O)[O-])c1)N1CCC([C@H]2CCCCN2C(=O)c2csnn2)CC1 |
C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)/C=C/c1ccsc1C(F)(F)F |
CN1O[C@@H](COC(=O)c2ccc(N3CCOCC3)cc2)C[C@H]1c1ccccc1 |
CCCn1c(SCC(=O)N(C)[C@H](C)c2ccc(Cl)cc2)n[nH]c1=O |
CC[C@@](C)(O)CNC(=O)N[C@@H](C)C(=O)N1CCCCC1 |
CO[C@@]1(C)CCCN(c2nnc(C(C)(C)C)n2CC2(N(C)C)CCCCC2)C1 |
CCCNCc1nc(N(C)C[C@@H]2CC[C@H]2C)ncc1Cl |
CC(=O)Nc1ccc(CN(C)[C@@H](C)c2cccnc2)cc1 |
CCCNC1[C@H]2CC[C@H]1CN(C[C@@H]1CCCC[C@H]1O)C2 |
COC(=O)[C@@H](F)CNC(=O)c1ccoc1CC(N)=O |
C[C@H](C(=O)N1CCN(C(=O)CCc2cncnc2)CC1)[C@@H]1CCCO1 |
CN[C@H]1CCCC[C@H]1S(=O)(=O)NC1CN(CC2CC2)C1 |
CC[C@@H](CC(F)(F)F)C(=O)O[C@@H](c1ccccc1)c1nc(C)no1 |
O=C(Nc1cccc(-c2cn3cccnc3n2)c1)[C@@H]1CC(c2cc(F)ccc2F)=NO1 |
Cc1ccc(NC(=O)C2CCN(C(=O)NC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)CC2)nc1 |
O[C@@H]1Cc2ccccc2[C@H]1NCc1cccc(Br)c1Cl |
Cc1nnccc1C(=O)N(C)CCN(C)C(=O)C(=O)N1CC[C@H](C)C1 |
C[C@@H]1CCC[C@H]1CN1C[C@H](CBr)[C@@H](F)C1 |
C=C/C(C)=C/CC(=O)N1CCC[C@H](CCC(=O)OC)C1 |
CC(C)Cc1noc(CS(=O)(=O)CC(=O)NCC(F)(F)F)n1 |
C=C(C)CC[C@@H]1C[C@H](CC)CC[C@H]1N |
CCN[C@@H]1CC[C@@H](F)C[C@@H]1Oc1ccc(Br)c(F)c1F |
O=C(N1CC2CC1(CBr)C2)C1(CC2CCC2)CC1 |
Cc1ccc(C=NNC(=O)[C@H]2CCCO[C@@H]2c2ccnn2C)cn1 |
Cc1cnc2cc(C(=O)NCCN3C[C@@H](C)OC[C@H]3C)ccn12 |
C#CCN(CC1CC1)C(=O)C(=O)Nc1ccc(Cl)c(Br)c1 |
CC1(C)CC[C@@](NCCn2cccn2)(C(=O)O)CN1 |
CC1(C)Cc2cccc(C(=O)NC[C@@]34CCCO[C@@H]3CCN(C(=O)CCC(F)(F)F)C4)c2O1 |
CC(C)[C@H](C)CN1CC[C@@H](OCCCBr)C1 |
CCc1nnc(O)c(CNC(=O)N2CCC[C@@H](Oc3ccccc3OC)C2)c1CC |
Cc1cc(C)n([C@H](C)C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCO[C@H](C)C2)n1 |
CCc1cc(Br)ccc1[C@H](N)c1ccc(OC)cc1C |
CCc1cc(C)nc(N[C@@H]2CN(C(=O)[C@H](C)CC)CC2(C)C)n1 |
COc1c([C@@H](O)c2cnn(C)c2NC(=O)OC(C)(C)C)ccc(C)c1C |
CC(C)(C)OC(=O)N1CC[C@@H](NO[C@H]2CCOC2)C(F)(F)CC1 |
COCCOCCN(C)C[C@@]1(N)CCC[C@@H]2C[C@@H]21 |
C#CCOCCN1C[C@H]2CC[C@H]1[C@H](N)C2 |
CCOc1ccc(CNS(=O)(=O)c2cc(F)c(F)cc2F)cc1 |
CN(C)[C@@H]1CC[C@H]1NCc1csc(C(N)=NO)n1 |
CC(C)[C@H](NC(=O)c1cccc(Br)n1)C(=O)O |
O=C(c1scnc1C(F)(F)F)N1CC(c2ccc(F)cc2)C1 |
C[C@@H]1CC(CNC(=O)N2CCNC(=O)[C@H]2C)C[C@@H](C)O1 |
C[C@H](Oc1ccc(OS(=O)(=O)CCCF)cc1)C(N)=O |
End of preview. Expand in Data Studio
zinc20
Canonicalized and deduplicated molecular SMILES.
Canonical SMILES were generated using RDKit:
Chem.MolToSmiles(Chem.MolFromSmiles(smi))
Molecules containing custom atom-mapping annotations were excluded, rather than having their mapping annotations stripped. Exact canonical SMILES duplicates were removed within this corpus; overlap with other corpora was not removed. No additional salt removal, neutralization or tautomer normalization was applied. Full SMILES are stored without a sequence-length cutoff or tokenization.
- Rows: 1,919,941,487
- Parquet shards: 256
- Schema:
smiles, variable-length UTF-8 string - Compression: Zstandard level 5
- Shuffle seed: 20261010
Source snapshot: ZINC20 2D; local snapshot 2026-10-03 (publisher dates vary by source file).
This export was prepared on 2026-10-10. See dataset.json for counts and source
provenance.
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