smiles stringlengths 1 3.72k |
|---|
Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)o2)c1 |
Cc1nc2cc(F)c(-c3ccc(P(C)(C)=O)nc3)nc2c(N[C@@H](c2cccc(F)c2F)C(F)F)c1Cl |
C=CC(=O)N(c1ccc(O)c(O)c1)C(Cc1ccc(O)c(O)c1)C(=O)O |
CCOC(C)C(NC)c1cncc2ccccc12 |
c1nnc2nnnnc2n1 |
CC1(C)O[C@](C)(O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2[C@@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 |
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1 |
O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NCc1ccc(F)cc1 |
Cc1ccc(CN(C)C(=O)CN2CCC(C)(C(=O)O)C2)o1 |
COc1ccccc1[C@H](C)NC(=O)COc1ccc([N+](=O)[O-])c(OC)c1 |
CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N[C@H](c2ccccc2)c2nc3ccccc3n2C)c1 |
CCCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1C1CCCC1 |
Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3)cc2Br)cc1C |
CN1c2cc3ccccc3cc2N(c2ccccc2)c2cccc(c2)C(C)(C)c2ccccc21 |
COC(=O)C1CCCn2c(-c3ccncc3)nc(Cl)c21 |
CC(C)N1C(=O)CSc2cc(N)ccc21 |
CC(C)CCCCCCCCCCCC(C)(C)OC(=O)C1CCCCC1C(=O)O |
C=C(Cc1nc2cnc(-c3c(C)ncnc3C3CC3)nc2n(C(C)C2CC2)c1=O)CC1C2CN(S(=O)(=O)CC)CC12 |
CN(C)[C@]1(CNC(=O)CCc2ccc(Cl)s2)CCSC1 |
CCOCC(=O)NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O |
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1 |
c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3)cc(-c3ccccn3)n2)nc1 |
CN(CCN1CCNCC1)Cc1sc2ccccc2c1Cl |
CSCC[C@@H](NC(=O)NCCc1ccc(F)cc1)C(=O)O |
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cn1nc(C)c2ccccc2c1=O |
Cc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(COC(=O)CC(=O)OC(C)(C)C)CN3)n1 |
C=C(C)CC1(N)CCC(CC)C1 |
COCCCN(CC(=O)Nc1cc(C)on1)C(=O)NC12CC3CC(CC(C3)C1)C2 |
O=c1[nH]cc(-c2cc(C3C[C@H]4CC[C@@H]3C4)c3nccn3n2)c(=O)[nH]1 |
CCOc1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1OCC |
CO[C@H]1/C=C/O[C@@]2(C)Oc3ccc4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 |
CCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC |
COc1ccc(CNC(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)cc1 |
Fc1ccc2c(CCNc3ncnc4sccc34)c[nH]c2c1 |
COCCNC(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1Cl |
Nc1nccnc1C[C@H]1CCCN(C(=O)c2cccs2)C1 |
CCCCc1nc(Cl)c(CN2CCC[C@H]2C(=O)O)[nH]1 |
CCCC(COC(C)OCC)C(CCC)(C(=O)OCC)C(=O)OCC |
O=C(NCC1(O)CCCCCC1)c1ccnc(-n2ccnc2)c1 |
CCCSc1ccc(C#Cc2ccc(SC#N)cc2)cc1 |
CCOC(=O)c1cc(C)sc1NC(=O)Cc1ccc(Cl)c(Cl)c1 |
CS(=O)(=O)CCCNCC1(CCl)CCCC1 |
CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cccc(C)n4)nc(-c4cncc(C)c4)nc32)O1 |
C[C@H]1CCCC(C)(O)CCC2C1CC2(C)C |
CC(C)C(NC(=O)C1CCCN(Cc2ccccc2)C1)c1nc(-c2ccncc2)no1 |
CC(C)Cc1nc(C(=O)N2C[C@@H](C)[C@H](N3CCOCC3)C2)cs1 |
CC(C)CN1C(=O)C2(CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)c2ccccc21 |
COc1cccc2oc(-c3ccc(F)cc3)cc(=O)c12 |
Cc1ncnc(N2CCCC3(CCc4c3nc(C(C)(C)C)[nH]c4=O)C2)c1C |
Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccc(I)cc6)C(=O)[C@@H]54)[C@H](c4ccc(OCCO)cc4)[C@]3(c3ccccc3)C2=O)cc1 |
COc1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(OC)cc3OC)s2)cc1 |
C=C(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1 |
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCI |
Cn1cc(C=CC(=O)c2cnn(-c3ccccc3)c2)cn1 |
COc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1 |
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O |
CCN1CC(=O)N(CCCC(C)(CC)CC)C1=O |
CC=C1CCCC1NC(=O)CC(=O)OC |
Cc1ccc(N)cc1Br |
COc1ccc(OC)c2sc(NC(=O)NC(C)C)nc12 |
CS(=O)Cc1ccc(C(O)CCCCCN2CCN(c3ccccc3)CC2)cc1S(N)(=O)=O |
CC(C)c1ccc(S(=O)(=O)c2cc(C#N)c(C(C)C)c(C#N)c2)cc1 |
CC(C)c1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1 |
COC1=CC2C=CC=C(c3cccc(Cn4cncn4)c3)C=C2C=C1 |
COCC(C)Cc1ocnc1CNC(C)(C)C |
C[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccccc2)OC1=O |
CS(=O)(=O)c1ccccc1CCN |
C(=N\Nc1ccccc1)/c1ccc(-c2nnn(-c3ccccc3)n2)s1 |
CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3nc(C(=O)N[C@@H](C(=O)N4CCCC4)c4ccccc4)sc3c2)cc1 |
c1ccc(-c2ccn(-c3nc(N4CCOCC4)c4ncc(N5CCNCC5)cc4n3)n2)cc1 |
CCNC(=NCCc1c[nH]c2ccc(Cl)cc12)N1CCC2(CCOC2)C1 |
O=C(c1ccccc1)n1cc(C2CCCC2)c2ccccc21 |
Cc1c(C)n(CC(O)CN2CCCCC2)c2ccc(F)cc12 |
CCC1(CNC(c2ccccc2)c2ccncc2)CC1 |
CC.Cc1nc2nc(N)cc(-c3cc4ccc(CN5CCOCC5)cc4[nH]3)c2[nH]1 |
O=C(O)C(F)(F)F.O=C1CN(c2ccc(C[C@H](NS(=O)(=O)c3ccccc3OC(F)(F)F)c3nc4ccc(OC(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1 |
O=C(CNC(=O)C1CC1c1cc(Cl)cc(Cl)c1)NCCO |
C=CC[C@@H](N)c1c(F)cccc1Br |
CNCC1CCCCC1Cc1ccc(Br)cn1 |
CCCCC(CC)CNC(=O)c1ccc(NCC)cn1 |
S=C(NN=Cc1ccccn1)N1CC2CCC(CC2)C1.[Cu+2] |
C=CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(=O)CCCCC |
CCNCCc1nnc(CCC(C)C)o1 |
C[C@@H](N)c1cccc(-c2cc(CCc3ccn(C)n3)cc(COc3ccccc3CC(=O)O)c2)c1F |
Cc1nnc2c(C(=O)NCCc3ccccc3)cccn12 |
Nc1cc(Cl)c(Sc2ncnc3nc[nH]c23)c(Cl)c1 |
O=S(=O)(Cl)c1nnc(Cc2cccc(Br)c2)n1C1CC1 |
CC(C)(Cc1ccc(F)cc1)N1C(=O)[C@@H](NC(=O)c2ccc(-c3ccccc3)cn2)C[C@H]1C(=O)O |
CCCCC/C=C/CCCO[C@@H](CO)[C@H]1OC[C@@H](O)[C@H]1O |
CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cccc(Br)c1OC |
CC.C[C@@H](CCCCN)C(=O)N1CCCC1 |
O=C1NC2CCC(c3c(Cl)cccc3NCc3ccoc3)CC2N1 |
COCCOCCCCNC1CCOC2(CCCCC2)C1 |
CCc1cccc(-n2c3nc4ccccc4nc3c3c(=O)n(CC(C)C)c(C)nc32)c1 |
CC(C)NCc1cc(Cl)ccc1Sc1ncn[nH]1 |
COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccc(F)c3)N2C1c1cccc(F)c1 |
c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5nc6ccc(-c7cccc8c7sc7ccccc78)cc6c6oc7ccccc7c56)cc4)n3)cc2)cc1 |
COc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1S(=O)(=O)N1CC(C)CC(C)C1 |
COc1cc(=O)oc2cc3c(cc12)C[C@@H](C(C)(C)O)O3 |
COc1ccc(/C=C2\S/C(=N\N=C\c3cccnc3)N(Cc3ccco3)C2=O)cc1 |
End of preview. Expand in Data Studio
pubchem
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: 124,614,123
- Parquet shards: 32
- Schema:
smiles, variable-length UTF-8 string - Compression: Zstandard level 5
- Shuffle seed: 20261010
Source snapshot: PubChem CID-SMILES; publisher file timestamp 2026-09-27.
This export was prepared on 2026-10-10. See dataset.json for counts and source
provenance.
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