Datasets:

suenoomozawa
/

zinc15_40m

smiles stringlengths 1 254
CCOCC(=O)NC[C@@H]1CN(C(=O)[C@@H]2CCCOCC2)CCO1
CCCC(=O)NC[C@@H](C)NC(=O)CN(C)C(C)=O
CO[C@@H](C)CN1C[C@H]2[C@H](NC(=O)c3c[nH]nc3C)[C@H]2C1
COCC(=O)N1C[C@H](O)[C@@H](N(C)C(=O)[C@H](c2cccnc2)C(C)C)C1
COCCN(CCNC(C)=O)C(=O)c1c2c(nn1C)CCC2
Cn1[nH]cc2c(=NC(=O)N3CCN(CC(C)(C)O)CC3)ccnc1-2
CN1C2(CCC2)COC[C@@]1(CO)CNC(=O)c1ccnc2c1ncn2C
CC[C@@H]1[C@@H](NC(=O)c2cc3occc3[nH]2)CCN1C(=O)[C@@H]1CNC(=O)N1
CC(C)Cc1nnc(CN2C(=O)CNC2=O)o1
C[C@@H]1CNC[C@H]1C(=O)N1CCNCc2ccccc21
CC(C)(C)n1nnc(CN2CC(NC(=O)c3ncoc3C3CC3)C2)n1
CCOCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)C2)C1
Nc1sc2c(c1-c1nn[nH]n1)CCN(C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1)C2
COC1(C(=O)N2CCN(CCO)CC2)CCNCC1
COc1cc(NC(=O)N[C@H]2CC(=O)N(C3CC3)[C@@H]2c2ccnn2C)nn1C
NC(=O)c1cc(C(=O)N2CC[C@@H]3[C@H]2CCCN3CCO)ccn1
CCS(=O)(=O)N[C@H](C)C(=O)NCC[C@H](C)NC(=O)C1(C)CCC1
CN1CCN(S(=O)(=O)NCc2cc3ccccc3[nH]2)CC1
CN(C[C@@H]1CCN1Cc1ccccc1F)C(=O)[C@H]1CNC(=O)N1
Cc1n[nH]c(C)c1CC(=O)NCC1(O)CN(Cc2cncn2C)C1
CCn1ncc(C(=O)NC[C@@H](C)NC(=O)CCc2ncc[nH]2)c1C
CCC(=O)NCC(=O)N1CC(O)(CNC(=O)[C@@H]2CC[C@H](F)C2)C1
Cn1nc(C2CC2)nc1CC(=O)N1CCCN(C=O)CC1
Cc1cnn(C)c1C(=O)NCC1CN([C@H](C)c2ncccn2)C1
C[C@H](N[C@H]1CCN(C(=O)CCc2ncccn2)C1)C(=O)NC(N)=O
C[C@H]1CN(C(=O)CCCC(N)=O)C[C@H]1NC(=O)C1CCCC1
CN(C(=O)C=C1CCCCC1)C1CN(C(=O)Cc2nc[nH]n2)C1
C#CCNC(=S)N[C@H]1C[C@@H](OC)C1(C)C
C[C@H](c1nncn1C)N1[C@H]2CC[C@H]1CC(NC(=O)c1cnn[nH]1)C2
C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCC2(C1)OCCO2
CC[C@H]1CCCN1C(=O)C(=O)NC1CN(C(=O)c2cncc(C)c2)C1
C=C/C(C)=C\CC(=O)NC[C@@H]1CN(C(=O)[C@H]2COCCO2)CCO1
CCN(C(=O)CS(C)(=O)=O)C1CN(C(=O)C[C@H]2CCNC2=O)C1
CN1CCC[C@H]1C(=O)N1CC[C@H]1CNC(=O)Cn1ncn(C)c1=O
N#CC[C@]1(O)CCN(C(=O)N2CCCC2)C1
Cc1nc(-c2nn[nH]n2)c(N2CCC(C(=O)N[C@@H]3CC(=O)N(C)C3)CC2)o1
CN(C)CCC(=O)Nc1ccc(NC(=O)C(=O)N2CCO[C@H](C(=O)O)C2)cc1
C[C@@H]1CN(C(=O)c2ccncc2)CC[C@H]1NC(=O)CCCC(N)=O
CN(C)c1ccnc(C(=O)NC[C@H]2CNCCCO2)c1
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC(OC[C@@H]2CCCO2)CC1
N#Cc1ccc(NC(=O)N2CCn3ncnc3C2)nc1
CC[C@@H]1OCC[C@H]1C(=O)NCC1(O)CN(C(=O)c2ncccn2)C1
COCC(=O)N1CC2(C[C@H](NC(=O)c3sccc3F)CO2)C1
CCN(CC)CC[C@H](C)NC(=O)[C@@H]1CCc2nnc(O)n2C1
CC(=O)N1CC(C(=O)N[C@H]2CCCCN(C(=O)c3cnccn3)C2)C1
CCCc1nnc(NC(=O)[C@H]2CCCN2C(=O)CNC(C)=O)s1
CCNC(=O)CCCC(=O)N[C@H]1CCN(C(=O)C(F)F)C[C@@H]1C
O=C(CN1CCCC1)N[C@@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)C[C@@H]1O
Cc1cc(C(=O)N(C)C2CC(NCc3nc(O)n[nH]3)C2)nc(C)n1
COc1ccc(C(=O)N[C@@H]2CN(C(=O)Cc3cccnc3)C[C@@H]2O)o1
CCOC(=O)Cn1cnc(NC(=O)CSCC(=O)Nc2cc(C)on2)n1
C[C@H]1[C@@H](NC(=O)c2cc(=O)n(C)o2)CCCN1Cc1nc(O)n[nH]1
CS[C@H](C)C(=O)NCCS(C)(=O)=O
CC1(C)C[C@@H]1C(=O)N1CC[C@H](CCNC(=O)C2(NC(N)=O)CC2)C1
Cc1nsc(NC(=O)[C@H]2CCCN2)n1
CN1CC[C@@H]2CN(c3[nH]c(=O)n(C)c(=O)c3-c3nn[nH]n3)C[C@@H]21
N#CCN1C[C@H]2C[C@H]1[C@@H]2NC(=O)c1ccccc1OCC(N)=O
Cc1[nH]ccc1C(=O)N[C@@H]1CCCN(C(=O)C(=O)NCC2CC2)CC1
Cn1nncc1C(=O)NC1CN(C(=O)C2CCC(C(N)=O)CC2)C1
CCN1CCN(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)[C@H](C)C1=O
Cc1nonc1C(=O)N[C@@]12CCC[C@@H]1N(C(=O)c1cnns1)CC2
Cc1ccnc(C(=O)NCCCNCC(N)=O)n1
C[C@H]1C[C@@H](C(=O)NCC(=O)NCCN2CCOCC2)CC[C@H]1C
C#CCN(CC#N)C(=O)[C@H](NC(=O)OCC)C(C)C
CCc1nc(CN2CCC[C@@H]2CNC(=O)CNC(=O)C2CC2)no1
C[C@H](CNC(=O)c1cnn[nH]1)N(C)CCN1CCNC1=O
O=C(Cc1cc[nH]n1)N1CCOC2(C1)CN(C(=O)[C@H]1CC13CCC3)C2
CCOC(=O)C1CCN(C(=O)Cn2cnc3c(cnn3C)c2=O)CC1
CN(CCNC(=O)C[C@H]1CCCO1)C(=O)[C@H]1CCc2nncn2C1
CO[C@@H]1CN(c2ncnc3c2ncn3C)C[C@H]1NC(=O)[C@H]1CNC(=O)N1
CCOC(=O)CCN(C)C(=O)C1=NN2CCCN=C2N1
O=C(c1cc[nH]c1)N1C[C@H](n2ccnn2)[C@H](NCCc2ccns2)C1
C[C@@H]1CN(C)C[C@H](C(=O)NC[C@H]2C[C@H](NC(=O)[C@@H]3CCNC(=O)C3)C2)O1
CC(=O)N1CCOC[C@H]1CNC(=O)c1cc(-n2cccc2)ccn1
Cn1oc(C(=O)N2CC(O)(CNC(=O)[C@@H]3CC34CC4)C2)cc1=O
Cc1ccnn1CC(=O)N(C)CCN(C)C(=O)CN(C)C(=O)C1CC1
CCc1nc(C(=O)N2C[C@@H](O)[C@H](NC(=O)CN3CC[C@H](C)C3)C2)c(C)o1
Cn1nc(C(=O)N2CCC[C@H](CS(N)(=O)=O)C2)cc1Cl
O=C(NC[C@H](O)CNCc1csnn1)[C@H]1COCCO1
CCOC1CC(C(=O)NC[C@@H]2CCN2Cc2ccn(C)n2)C1
CNS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2NC3)cc1C
Cc1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3CCNC(=O)C2CC2)nn1C
Cc1c(C(=O)N2C[C@@H](NC(=O)[C@H]3CCCc4nccn43)[C@H](C)C2)nnn1C
CCC(=O)N[C@H]1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@@H]1O
O=C(C[C@H]1CC(=O)NC1=O)NCC1CC(NC(=O)C2=COCCC2)C1
COC[C@H](O)CNc1nc(NC[C@@H](O)COC)nc(OC)n1
C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCO1
C=CCCN1CC2(C[C@@H](NC(=O)[C@@H]3COCCN3C)CO2)C1
CCOCCCC(=O)N1CCOC2(CN(CC(=O)NC(N)=O)C2)C1
COc1cc(OC)nc(N(C)CCC(=O)O)n1
CC[C@H](CNC(=O)[C@H]1CCC(=O)N1)NC(=O)c1ccc2c(c1)COC2
O=C(O)C(=O)NCCNC(=O)c1ccccc1
CN(C[C@@H]1CCN1Cc1cnn(C)n1)C(=O)[C@H]1CCCc2nc[nH]c21
O=C(NC[C@@H]1CCN(C(=O)c2cncc(F)c2)C1)c1cccnn1
Cc1nonc1CN1CCO[C@@H](CNC(=O)[C@H]2CCNC2=O)C1
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N(C)CCNS(C)(=O)=O)[C@@H](C)O)cc1
CO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CC2(O)CCC2)C1
Cc1cnc(CNC2(CNC(=O)c3nc(C)c[nH]3)CC2)nc1
C=C1c2ccccc2C(=O)N1CC(=O)N1CC[C@H](NC(C)=O)C1

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40M 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

Downloads last month: 13

Size of downloaded dataset files:

1.98 GB

Size of the auto-converted Parquet files:

1.01 GB

Number of rows:

40,000,747

Models trained or fine-tuned on suenoomozawa/zinc15_40m

suenoomozawa/ChemBFN

Text Generation • Updated 4 days ago • 22 • 1