SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
CN1C(=O)Cc2cc(NCCN3CCOCC3)ccc21 | train |
O=C1CCc2cc(NCCN3CCOCC3)ccc2N1 | train |
CCc1nc(CNCC(O)c2ccco2)cs1 | train |
Cn1cc(CNCC(O)c2ccco2)c(-c2ccncc2)n1 | train |
CC(C)(C)c1nc(CNCC(O)c2ccco2)cs1 | train |
CC1Sc2ccc(C(=O)C3CCCC3)cc2NC1=O | train |
Nc1cc(-c2ccc3nc(-c4ccccc4)[nH]c3c2)no1 | train |
O=C1CSc2ccc(C(=O)C3CCCCN3)cc2N1 | train |
Cc1cc(C(=O)CN2CCC(=O)CC2)c(C)n1C(C)C | train |
COc1c(Cl)cc(Cl)cc1NCC(=O)N(C)C | train |
COC(=O)CCCc1ccc2c(c1)N(C)C(=O)CCO2 | train |
CNc1nc(-c2ccc3c(c2)NC(=O)CS3)cs1 | train |
CC1Sc2ccc(C(=O)CC(C)(C)C)cc2NC1=O | train |
O=C(c1ccc(S(=O)(=O)C2CCCC2)cc1)C1CC1 | train |
COc1c(NCC(=O)N(C)C)cc(C)cc1C(C)(C)C | train |
COc1ccc(C(C)C)cc1NCCN1CCOCC1 | train |
COc1cc(C(C)C)ccc1NCCN1CCOCC1 | train |
Cn1cnnc1CNCc1ccccc1OC1CCCC1 | train |
CN(C)C(=O)CNc1ccc(SC2CCCC2)cc1 | train |
O=C1CCN(S(=O)(=O)c2ccc3[nH]cnc3c2)CC1 | train |
CC(N)C(=O)c1ccc2c(c1)nc(-c1ccccc1)n2C | train |
COC(=O)CCCc1ccc2c(c1)NC(=O)C(C)S2 | train |
CC1Sc2ccc(NCC(=O)N(C)C)cc2NC1=O | train |
Cn1cc(CC(N)=O)c2cc(Oc3ccccc3)ccc21 | train |
COc1cc(NCCN2CCOCC2)c(OC)cc1C | train |
CC(C)C(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 | train |
CC(C)S(=O)(=O)c1ccc(C(=O)C2CCCC2)cc1 | train |
CC(C)Sc1ccc(NCCN2CCOCC2)cc1 | train |
Nc1cc(-c2ccc3[nH]c(C4CCCCC4)nc3c2)n[nH]1 | train |
CC(N)C(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 | train |
CCS(=O)(=O)c1ccc(C(=O)C2CCCCN2)cc1 | train |
Cn1c(C2CCCC2)nc2cc(-c3cc(N)on3)ccc21 | train |
Nc1cc(-c2ccc3nc(C4CCCCC4)[nH]c3c2)no1 | train |
NC(=O)CNc1ccc(S(=O)(=O)C2CCCC2)cc1 | train |
CC(C)S(=O)(=O)c1ccc(C(=O)CC(C)(C)C)cc1 | train |
Cc1nc2cc(C(=O)C3CCCCN3)ccc2n1C1CC1 | train |
Cn1c(C2CC2)nc2cc(C(=O)C3CCCCN3)ccc21 | train |
COCCNc1ccc(S(=O)(=O)C2CCCC2)cc1 | train |
COC(=O)CCCc1ccc(S(=O)(=O)C(C)C)cc1 | train |
CC(C)S(=O)(=O)c1ccc(NCC(=O)N(C)C)cc1 | train |
CNc1nc(-c2ccc3c(c2)nc(C)n3C2CC2)cs1 | train |
CNc1nc(-c2ccc3c(c2)nc(C2CC2)n3C)cs1 | train |
CCc1nc2ccc(C(=O)CN3CCC(=O)CC3)cc2[nH]1 | train |
CCn1cnc2cc(C(=O)CN3CCC(=O)CC3)ccc21 | train |
Cc1nc2cc(C(=O)CN3CCC(=O)CC3)ccc2n1C | train |
CN1C(=O)C(C)(C)c2cc(C(=O)C3CCCCN3)ccc21 | train |
COC(=O)CCCc1ccc2nc(C3CCCC3)[nH]c2c1 | train |
COC(=O)CCCc1ccc(OC)c(Br)c1 | train |
COC(=O)CCCc1cc(Br)ccc1OC | train |
CNc1nc(-c2ccc3c(c2)C(C)(C)C(=O)N3C)cs1 | train |
COc1c(Cl)cc(Cl)cc1C(=O)C1CCCCN1 | train |
COc1cc(Cl)c(C(=O)C2CCCCN2)cc1Cl | train |
Cn1c(=O)oc2cc(C(=O)CN3CCC(=O)CC3)ccc21 | train |
Cn1c(=O)oc2ccc(C(=O)CN3CCC(=O)CC3)cc21 | train |
CC(C)c1nc2ccc(NCCN3CCOCC3)cc2[nH]1 | train |
Cn1c(-c2ccccc2)nc2cc(-c3cc(N)[nH]n3)ccc21 | train |
CNc1nc(-c2ccc3c(c2)N(C)C(=O)C(C)O3)cs1 | train |
CN1C(=O)CCc2cc(NCCN3CCOCC3)ccc21 | train |
CC1(C)C(=O)Nc2ccc(NCCN3CCOCC3)cc21 | train |
Cn1c(-c2ccccc2)nc2cc(-c3cc(N)on3)ccc21 | train |
Cn1c(=O)n(C)c2cc(NCCN3CCOCC3)ccc21 | train |
CC1Sc2ccc(C(=O)C3CCCCN3)cc2NC1=O | train |
Cc1cc(C(C)(C)C)cc(C)c1NCCN1CCOCC1 | train |
CNc1nc(-c2ccc3c(c2)NC(=O)C(C)S3)cs1 | train |
O=C(c1ccc(S(=O)(=O)C2CCCC2)cc1)C1CCC1 | train |
COc1ccc(C(C)(C)C)cc1NCCN1CCOCC1 | train |
Cc1nc2cc(S(=O)(=O)N3CCC(=O)CC3)ccc2[nH]1 | train |
O=C1CSc2ccc(NCCN3CCOCC3)cc2N1 | train |
Cc1nc2cc(S(=O)(=O)N3CCC(=O)CC3)ccc2o1 | train |
CC(C)CC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 | train |
O=C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 | train |
Cn1c(C2CCCCC2)nc2cc(-c3cc(N)[nH]n3)ccc21 | train |
CC(C)S(=O)(=O)c1ccc(C(=O)C2CCCCN2)cc1 | train |
Cn1c(C2CCCCC2)nc2cc(-c3cc(N)on3)ccc21 | train |
O=C1CCN(CC(=O)c2ccc3c(c2)ncn3C2CC2)CC1 | train |
O=C(c1ccc2[nH]c(C3CCCC3)nc2c1)C1CCCCN1 | train |
COc1cc(C)c(Cl)c(C)c1NCCN1CCOCC1 | train |
CC(C)c1nc2ccc(C(=O)CN3CCC(=O)CC3)cc2[nH]1 | train |
CC(C)n1cnc2cc(C(=O)CN3CCC(=O)CC3)ccc21 | train |
CCn1c(C)nc2cc(C(=O)CN3CCC(=O)CC3)ccc21 | train |
Nc1cc(-n2cnc(=O)c3ccccc32)ccc1Cl | train |
Nc1ccc(Cl)c(-n2cnc(=O)c3ccccc32)c1 | train |
Nc1ccc(-n2cnc(=O)c3ccccc32)cc1Cl | train |
Nc1ccc(-n2cnc(=O)c3ccccc32)c(Cl)c1 | train |
Nc1cc(-n2cnc3ccccc3c2=O)ccc1Cl | train |
Nc1ccc(Cl)c(-n2cnc3ccccc3c2=O)c1 | train |
COc1ccc(-n2c(C)nc(=O)c3ccccc32)cc1N | train |
COc1ccc(N)cc1-n1c(C)nc(=O)c2ccccc21 | train |
COc1cc(-n2c(C)nc(=O)c3ccccc32)ccc1N | train |
COc1cc(N)ccc1-n1c(C)nc(=O)c2ccccc21 | train |
COc1ccc(-n2c(C)nc3ccccc3c2=O)cc1N | train |
COc1ccc(N)cc1-n1c(C)nc2ccccc2c1=O | train |
COc1cc(-n2c(C)nc3ccccc3c2=O)ccc1N | train |
COc1cc(N)ccc1-n1c(C)nc2ccccc2c1=O | train |
Cc1ccc(N2CCCN(c3ncccn3)CC2)cc1N | train |
Cc1ccc(N)cc1N1CCCN(c2ncccn2)CC1 | train |
Cc1nc(=O)c2ccccc2n1-c1ccc(Cl)c(N)c1 | train |
Cc1nc(=O)c2ccccc2n1-c1ccc(N)c(Cl)c1 | train |
Cc1nc(=O)c2ccccc2n1-c1ccc(N)cc1Cl | train |
Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(N)c1 | train |