SMILES stringlengths 14 103 | Ki float64 -5 1.22 |
|---|---|
CCN(CC)CCNC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1 | -3.199999 |
CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(C)=O)c3c2)cc1 | -1.100026 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | -3.100002 |
CCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2nccnc12 | -2.800002 |
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(Cl)ccc12 | -3.400001 |
Cc1ccccc1-c1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1 | -3 |
O=C1Nc2ccc3ncsc3c2C1=CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | -2.200002 |
COc1cccc(OC)c1CNc1nc(NC2CCCCC2)nc2ccc(Cl)cc12 | -3.100002 |
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 | -2.400002 |
O=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)Nc1cccc(C(F)(F)F)c1 | -1.700011 |
OCCNc1cc2cc(-c3ccncc3)ccc2cn1 | -3.100002 |
OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1 | -2.200002 |
Nc1ncnc2c1N=C(c1ccccc1)CCN2 | -5 |
FC(F)(F)Oc1ccc(-c2ccc3[nH]cc(C4=CCNCC4)c3c2)cc1 | -3 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cn[nH]c5)cnc(N)c34)cc2)c1 | -1.899985 |
CCc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12 | -2.600003 |
Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(OCC(N)=O)cc1 | -0.599992 |
NC(=O)c1ccc(NC2CCCCC2N)nc1Nc1cccc(Cl)c1 | -3.400001 |
Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 | -2.900001 |
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 | -3 |
COc1c(-c2nc3ccccc3[nH]2)c(O)cc2oc(C)cc(=O)c12 | -3.299999 |
CC(C)(O)c1cn(-c2ccc3[nH]ncc3c2)nn1 | -4.5 |
Cc1ccc(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)s1 | -2.900001 |
CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1 | -1.499962 |
CC(C)Cc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12 | -2.600003 |
CC(=O)c1ccccc1-c1ncnc2[nH]ccc12 | -4.7 |
Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(Cl)c4)c3)cc12 | -3.100002 |
Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1 | -2.300008 |
Fc1cccc(CNc2ncnc3[nH]cnc23)c1 | -4.5 |
NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 | -2.900001 |
COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1OCC(O)CO | -3.100002 |
c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2C2CC2)cc1 | -2.800002 |
CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1 | -1.599992 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1 | -2.700002 |
NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 | -2.500003 |
CC(=O)Nc1ccc(-n2nc3ccc(N)nc3n2)cc1 | -3.299999 |
OC1CCN(c2ncnc3[nH]cc(-c4ccccc4)c23)CC1 | -2.600003 |
CCOC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O | -2.600003 |
Clc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccccc2)n1 | -1.499962 |
COc1cc(Nc2nccc(Nc3cc(C4CCCCC4)no3)n2)cc(OC)c1OC | -2.600003 |
Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1 | -1 |
CCC1CC(NS(=O)(=O)C2CC2)CC1c1ncc2cnc3[nH]ccc3n12 | 0.899974 |
COc1cc(OC)c(Nc2ccc3nnc(-c4ccccc4)n3n2)cc1Cl | -3.100002 |
Nc1ncnc2sccc12 | -4.6 |
Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccc(F)cc3)cc12 | -2.600003 |
C#Cc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2 | -2.800002 |
O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2c(F)cccc21 | -0.700011 |
C=Cc1ccc(-c2cccc3nnc(N)n23)cc1 | -4.8 |
Brc1cnc2[nH]cc(-c3ccccc3)c2c1 | -2.800002 |
Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2 | -2.400002 |
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1 | -1.599992 |
c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)n3)c2c1 | -2.099991 |
CN1CCCC1COc1cncc(CCc2ccccc2)c1 | -2.600003 |
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(N3CCN(C(C)=O)CC3)ccc2OC)ncc1Br | -0.700011 |
CC1CCN(C(=O)CC#N)CC1c1ncc2cnc3[nH]ccc3n12 | 0.100015 |
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21 | -2.600003 |
COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC | -2.900001 |
Cc1cc(-c2ncnc3[nH]ccc23)ccc1F | -3.400001 |
COc1ccc2c(c1)c(-c1cc3nccnc3[nH]1)cn2C | -3.100002 |
COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1CC#N | -3.100002 |
O=c1c(NCc2ccc(Cl)cc2Cl)c(Nc2ccc3[nH]ncc3c2)c1=O | -2.600003 |
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | -2 |
COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12 | -2.400002 |
NC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])o3)cn2c1 | -3.100002 |
CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1 | -0.40002 |
O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccccc1 | -2.200002 |
O=C(NN=Cc1cc(Br)c(O)c(Br)c1)Nc1ccccc1 | -3.400001 |
Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O | -2.300008 |
COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 | -2.300008 |
Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12 | -3.100002 |
COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(Cl)c5o4)cc3)c3c(N)ncnc32)CC1 | -1.499962 |
Nc1ncc(-c2ccncc2)c2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12 | -1.299943 |
CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12 | -1.599992 |
CCCC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12 | -2.800002 |
Nc1cc(=O)[nH]n1-c1ccccn1 | -4.6 |
CCCNC(=O)c1ccc(Nc2nc(CCC(F)(F)F)c3cc[nH]c3n2)cc1 | -2.700002 |
CC(=NNC(=N)N)c1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1 | -3 |
COc1ccc(-c2ccc(N)cc2)c2cnoc12 | -4.9 |
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1 | -1.40002 |
O=C(NCc1ccccc1)c1cccc(-c2cnc3[nH]ccc3c2)c1 | -2.700002 |
Nc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | -2.700002 |
CCCCCCCCCCCCOc1ccc(NC(=N)N)cc1NC(=N)N | -3 |
O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(F)c1 | -2.300008 |
N#Cc1ccc2nc(N)n(-c3nc(-c4ccccc4)cs3)c2c1 | -3.199999 |
NC(COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12 | -3 |
Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(=O)O)ccc4F)cc3)c12 | -2.800002 |
Cc1n[nH]c2ccc(-c3cccnc3)cc12 | -3.9 |
CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1 | -3.400001 |
N#Cc1c(O)[nH]c(=O)c2c(=N)oc3ccc(Cl)cc3c12 | -3.100002 |
COc1cc(OC)nc(N2Cc3ccccc3CC2C(=O)O)n1 | -3.400001 |
CCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12 | -3.199999 |
COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC | -3.100002 |
CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1 | -3.400001 |
CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1 | -1.40002 |
O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(-c3ccc(CO)cc3)s1)CC2 | -3.299999 |
CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1 | -1.499962 |
Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | -3.199999 |
O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 | -1.499962 |
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl | 0.100015 |
COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2 | -2.099991 |
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