SMILES stringlengths 14 100 | Ki float64 -5 2 |
|---|---|
CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)cc1C(F)(F)F | -3.9 |
CCCCNc1cc(-c2c[nH]c3ncccc23)ncn1 | -2.200002 |
O=C(O)c1cc(-c2cccs2)n2nccc2n1 | -3.8 |
Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12 | -3.7 |
Cc1cc(C)c2c(n1)sc1c(N)ncnc12 | -3.7 |
CN(C)CCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O | -3.400001 |
CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1 | -2.700002 |
Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C | -4 |
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2 | -2.900001 |
NC(COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12 | -1.599992 |
Cc1cccc(CNC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1C | -3.7 |
CN(C)C1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 | -2.700002 |
COCCN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1 | -3.5 |
CC(C)(C)Oc1cc(-c2ccncc2)cc2[nH]nc(N)c12 | -3.199999 |
O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1 | -3.7 |
CCN(CC)CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 | -3.6 |
O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21 | -1.40002 |
COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1OC | -3.7 |
CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1N1CCCC1 | -2.200002 |
CC(C)CNC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 | -2.300008 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCCC5)cnc(N)c34)cc2)c1 | -3.7 |
COCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -2.900001 |
c1cc2cc(-c3ccc4cn[nH]c4c3)cnc2[nH]1 | -3.299999 |
Cc1ccc(C(=O)Nc2c(C(N)=O)sc3ccc(Cl)c(Cl)c23)cc1 | -3 |
O=C(O)c1cc2c(-c3cccc(F)c3)cncc2s1 | -2.900001 |
CC(C)(CO)CCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -2.600003 |
Oc1ccc(Nc2ncnc3scc(Cl)c23)cc1 | -3.7 |
Nc1noc2cccc(-c3cccc(O)c3)c12 | -4.1 |
Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F | -2.200002 |
NC(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1C(F)(F)F | -3.400001 |
CN(C)c1cc2sncc2cc1NC(=O)C(=O)O | -2.700002 |
NC(=O)c1sc2c(Br)ccc(Cl)c2c1N | -3.100002 |
O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O | -3.9 |
COc1cc(C=C2SC(=S)NC2=O)ccc1O | -1.599992 |
CNC(=O)C=Cc1cnc(N)c2c(-c3cc(F)c4[nH]c(C)cc4c3)csc12 | -3.7 |
O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F | -3.7 |
NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3F)nc12 | -3.100002 |
O=c1[nH]c2cc(Br)cnc2[nH]1 | -4.4 |
CC(CCC(=O)O)(c1ccc(O)c(N)c1)c1ccc(O)c(N)c1 | -3.299999 |
COCC(C)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -2.900001 |
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)CNCCCO)n2Cc1ccc(Cl)cc1 | -3.7 |
CC(=NNC(=N)N)c1cc(NC(=O)NCCCN(C)CCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1 | -2.400002 |
c1ccc(-c2n[nH]cc2-c2ccncc2)cc1 | -4.3 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCCCCCCCCN)cnc(N)c34)cc2)c1 | -3.100002 |
COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCc4cccc(F)c4)cc2NC3=O)ccc1O | -3 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)c1 | -3.5 |
Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2OCC(C)C | -3.5 |
Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1 | -2.900001 |
OCc1cc(-c2ccc3[nH]ncc3c2)on1 | -4.2 |
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl | -3.199999 |
O=C1NS(=O)(=O)c2ccc(Cl)cc21 | -4.9 |
CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | -3.5 |
CCN(CC)CCNC(=O)C=Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12 | -3.5 |
O=C(Cc1cccs1)Nc1nc2ccccc2s1 | -2.900001 |
Nc1ncnc2c1sc1ncnc(N)c12 | -3.199999 |
O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3o2)cc1 | -3.299999 |
CCN(CC)CCNc1ccc(O)c2ccccc12 | -3.400001 |
NC(COc1cncc(-c2ccc(F)cc2)c1)Cc1c[nH]c2ccccc12 | -2.700002 |
O=c1[nH]cnc2c(Cl)cccc12 | -4.5 |
CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O | -3 |
NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 | -3.6 |
Cc1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1 | -2.099991 |
CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1 | -3.6 |
O=C(Nc1cnccn1)Nc1ccnc2ccccc12 | -3.8 |
Cc1n[nH]c2ccc(-c3cncc(OCCNS(C)(=O)=O)c3)cc12 | -3.7 |
CC(N)COc1cnc(Cl)c(C=Cc2ccncc2)c1 | -3.199999 |
COc1ccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)cc1OC | -3.299999 |
Clc1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)n1 | -2.800002 |
Oc1ccc(Cl)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1 | -3.299999 |
COc1cc(C=C2SC(=Nc3ccccc3)NC2=O)ccc1O | -2.200002 |
CNCC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 | -1.499962 |
CN(Cc1ccccc1)c1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -2.400002 |
CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)C1c1cccs1 | -3.400001 |
Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(OC(F)(F)F)c4)c3)cc12 | -0.700011 |
O=C(Nc1ccc(-c2ccc3cn[nH]c3c2)cc1)Nc1cccc(F)c1 | -3.7 |
Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3 | -3.8 |
O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1 | -2.800002 |
O=C(O)c1ccccc1Nc1ncnc(Nc2ccc(F)cc2)n1 | -2.800002 |
OCCNc1cc2cc(-c3ccsc3)ccc2cn1 | -3.5 |
CCCCNc1cc(-c2ccncc2)cc2[nH]nc(N)c12 | -3.400001 |
O=c1[nH]cc(I)c2nc(-c3cccc(Cl)c3)cn12 | -2.900001 |
CN(C)CCOc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1 | -3.400001 |
CNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F | -3.299999 |
O=c1[nH][nH]c2ccc(Br)cc12 | -4.2 |
CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1 | -2.200002 |
NC(=O)c1cc2c(-c3ccc(Nc4nc5ccccc5o4)cc3)cnc(N)c2s1 | -3.5 |
CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)cc3n21 | -2.400002 |
O=C1CC(c2ccccc2)Cc2[nH]c3cc(Cl)ccc3c(=O)c21 | -3.400001 |
CCCCOc1cc(-c2ccncc2)cc2[nH]nc(N)c12 | -3.199999 |
Cc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1 | -3.6 |
Oc1ccc(-c2n[nH]c(Nc3cccc(Cl)c3)c2-c2ccc(O)cc2)cc1 | -3.9 |
NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12 | -2.700002 |
COc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1OC | -2.400002 |
NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O | -3.7 |
CN(C)C1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 | -2.400002 |
O=C1CC(c2ccc(F)cc2)Cc2[nH]c3cc(Cl)ccc3c(=O)c21 | -3.6 |
CCN(CC)C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 | -3.6 |
COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1 | -2.300008 |
NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 | -2.099991 |
CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21 | -1.299943 |
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