SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
CSc1cccc(NC(=O)c2cncc(Br)c2)c1
|
train
|
Nc1nonc1-c1noc(-c2cc(F)c(F)cc2Cl)n1
|
train
|
C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1
|
train
|
COc1ccc(S(=O)(=O)n2ccnc2)c2cccnc12
|
train
|
O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(F)cc1
|
train
|
Cc1nn(-c2nnc3c(n2)[nH]c2ccccc23)c2c1C(=O)CC(C)(C)C2
|
train
|
CCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1N
|
train
|
O=c1c(O)c(-c2cccnc2)oc2ccc(Cl)cc12
|
train
|
Nc1nnnn1CC(=O)OCc1cccc(Br)c1
|
train
|
CCOc1ccc(CCn2c(N)cc(=O)[nH]c2=O)cc1OCC
|
train
|
O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1cccnc1
|
train
|
Cc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1Br
|
train
|
Nc1nonc1-c1noc(Cn2nnc3ccccc32)n1
|
train
|
COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)OC
|
train
|
Nn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O
|
train
|
CCOc1nc(N2CCOCC2)nc(-n2nnc(C(C)=O)c2C)n1
|
train
|
Oc1cc2c(cc1C(O)(C(F)(F)F)C(F)(F)F)OCO2
|
train
|
CCCn1nc(Oc2nc(N(C)C)nc(N(C)C)n2)ccc1=O
|
train
|
FC(F)(F)c1nnc2c3ccccc3c(NC3CC3)nn12
|
train
|
CC1(C)C(=O)OC(C(=O)c2ccc(F)cc2)C(C)(C)C1=O
|
train
|
N#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCCC3
|
train
|
CN(C)c1nc(Oc2ccc(OCC(N)=O)nn2)nc(N(C)C)n1
|
train
|
CC(=O)c1c(C(C)=O)c(C)n(Cc2ccco2)c1C
|
train
|
Cc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1N
|
train
|
CC(C)CNS(=O)(=O)c1cccc2cc(N)ccc12
|
train
|
O=S(=O)(NCc1cccnc1)c1ccc(Cl)c2ccccc12
|
train
|
COc1ccccc1NS(=O)(=O)c1ccc(OC)c2ncccc12
|
train
|
O=C1Sc2ccc(S(=O)(=O)N3CCOCC3)c3cccc1c23
|
train
|
CCCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1
|
train
|
Cc1ccccc1C(=O)c1ccc2c(c1)n(C)c(=O)n2C
|
train
|
Cc1ccc(S(=O)(=O)NCC(=O)Nc2nnc(C)s2)cc1
|
train
|
Cc1nnc2nc(-c3ccc(Br)cc3)[nH]n12
|
train
|
COc1ccc(C2NC(=O)c3ccccc3O2)cc1OC
|
train
|
COc1ccc(NC(=O)c2c(SC)nsc2SC)cc1
|
train
|
CC(=O)Nc1nc2ccc(NC(=O)c3ccc(N)cc3)cc2s1
|
train
|
COc1nc(NCc2cccnc2)nc(N2CCC(C)CC2)n1
|
train
|
Nn1cnn2c(SCC(=O)c3cccs3)nnc12
|
train
|
Cc1n[nH]c(SCC(=O)Nc2ccccc2C#N)n1
|
train
|
CCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1nnc(C)s1
|
train
|
COc1ccc(-c2n[nH]c(SC)n2)cc1OC
|
train
|
COc1ccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)cc1
|
train
|
O=C1NC23NC(=O)NC2(N1)c1ccccc1-c1ccccc13
|
train
|
Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2C)n(C)c1=O
|
train
|
O=C(CSc1nc2ccccc2s1)Nc1ccncc1
|
train
|
O=C(CSc1ccccc1)Nc1nnc(C(F)(F)F)s1
|
train
|
Nc1nc(CSc2nc3ccccc3[nH]2)nc(N2CCOCC2)n1
|
train
|
CCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12
|
train
|
CCOC(=O)c1ccc(Nc2nc3nonc3nc2NC)cc1
|
train
|
O=C(CSc1ncnc2[nH]cnc12)NCC1CCCO1
|
train
|
c1coc(CNc2nc3nonc3nc2NCc2ccco2)c1
|
train
|
Fc1cccc(CSc2nnnn2-c2ccc3c(c2)OCO3)c1
|
train
|
CC(Nc1nc2nonc2nc1N1CCCC1)c1ccccc1
|
train
|
COc1ccccc1-n1c(C)nc2ccccc2c1=O
|
train
|
CN1C(=O)C(O)(CC(=O)c2cccnc2)c2ccccc21
|
train
|
COC(=O)C(C)Sc1nnc(-c2ccncc2)o1
|
train
|
Cc1occc1C(=O)Nc1ccc(Br)cn1
|
train
|
Cc1nc2ccc(-c3ccc4nc(C)n(N)c(=O)c4c3)cc2c(=O)n1N
|
train
|
O=C1CC(c2ccccc2F)c2cc3c(cc2N1)OCO3
|
train
|
CC(C)=C1CCC2(C)OC(=O)C(Cc3ccccn3)C12C
|
train
|
COCc1cc(C)n(CC(=O)Nc2ccccc2)c(=O)c1C#N
|
train
|
COCc1cc(C)nc(SCC(=O)NCc2ccco2)c1C#N
|
train
|
Cc1nc(SCC(=O)NCc2ccccc2)c(C#N)c(C)c1Cl
|
train
|
COCc1cc(C)nc2sc(C(=O)NCc3ccco3)c(N)c12
|
train
|
Cc1cc(C)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C
|
train
|
O=C1CC(n2c(=O)oc3ccccc32)C2COC1O2
|
train
|
Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1
|
train
|
Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccc3)cc2n(C)c1=O
|
train
|
Cn1c(=O)c2cn3c4ccccc4nnc3c2n(C)c1=O
|
train
|
Cn1c(=O)c2[nH]c(-c3ccc(Cl)cc3)c(O)c2n(C)c1=O
|
train
|
CC(=O)c1c(C(C)=O)c(C)n(CCc2c[nH]c3ccccc23)c1C
|
train
|
CC(=O)c1c(Nc2ccc(C)cc2C)oc(C)cc1=O
|
train
|
CCOc1ccc(CCNC(=O)N2CCOCC2)cc1OCC
|
train
|
Nc1cc(N)nc(Sc2ncnc3ccccc23)n1
|
train
|
O=C1CC(C(=O)Nc2c(Cl)cccc2Cl)C2(CCCCC2)O1
|
train
|
Cc1nc2nc(S(=O)(=O)N3CCOCC3)nn2c(C)c1C
|
train
|
COC(=O)c1sc(C(=O)OC)c(Cl)c1Cl
|
train
|
N#CCc1ccc(NC(=O)c2ccccc2Cl)cc1
|
train
|
Cn1c(=O)n(-c2ccc(S(N)(=O)=O)cc2)c(=O)n1C
|
train
|
CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1C(C)C
|
train
|
Cn1c(CS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2ccccc21
|
train
|
O=C(C1CCCCC1)N1CC(=O)N(CCc2ccccc2)C(O)C1
|
train
|
CCOC(=O)c1[nH]c(C)c(CNc2cccc(F)c2)c1C
|
train
|
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc2c(c1)OCO2
|
train
|
CCOC(=O)C=C1NC(C)(C)Cc2cc3c(cc21)OCCO3
|
train
|
COC(=O)c1cc(=O)n2c(-c3ccccc3)csc2n1
|
train
|
O=C(c1c[nH]c2ccccc12)C(O)c1ccc(Cl)cc1
|
train
|
O=c1[nH]nc2nc(-c3ccccc3)c(-c3ccccc3)nn12
|
train
|
CCOc1ccc(Nn2c(N)c(O)[nH]c2=O)cc1
|
train
|
COc1cc(NC(=O)Oc2ccccc2)ccc1C#N
|
train
|
Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12
|
train
|
Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1
|
train
|
COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1
|
train
|
NC(=O)Cn1c(SC2CCCCC2)nc2ccccc21
|
train
|
Cc1c(Cl)cccc1N1CC(C(=O)Nc2nccs2)CC1=O
|
train
|
N#Cc1cc2nnn(-c3cccc4ccccc34)c2cc1C#N
|
train
|
OCC1N(c2ccccc2)CCN1c1ccccc1
|
train
|
O=C(CNC(=O)c1ccccc1)OC1CCCCC1
|
train
|
Cc1cc(C)nc(SCC(=O)Nc2ncccn2)n1
|
train
|
O=S(=O)(Nc1ccncc1)c1ccc2ccccc2c1
|
train
|
Cc1nn(-c2cc(Cl)ccc2N)c(=O)c2ccccc12
|
train
|
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