SMILES
stringlengths 14
75
| Ki
float64 -4.9
0.5
|
|---|---|
O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
| -1.299943
|
CCN(CC)CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
| -3.100002
|
O=c1[nH]c2cc(-c3ccccc3)cnc2[nH]1
| -3.8
|
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(F)cccc12
| -1.100026
|
CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
| -3.7
|
CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
| -2.200002
|
N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
| -2.800002
|
CCCOn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21
| -3.100002
|
COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1OC
| -3.199999
|
CC(=O)Nc1cc2ccccn2n1
| -3.7
|
Nc1nccc2nc(-c3ccccc3)cn12
| -4.9
|
Nc1nccc2cnc(-c3ccccc3)n12
| -4.1
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCCC5)cnc(N)c34)cc2)c1
| -3.9
|
CCCOc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2)c1
| -2
|
Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1
| -3.299999
|
O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
| -2.300008
|
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| -3.100002
|
CC(C)c1cc(=O)[nH]c2[nH][nH]c(=O)c12
| -3.7
|
c1cc2cc(-c3ccc4cn[nH]c4c3)cnc2[nH]1
| -1.899985
|
Cc1ccc(C(=O)Nc2c(C(N)=O)sc3ccc(Cl)c(Cl)c23)cc1
| -2
|
CC(C)(Nc1nccc(-c2c[nH]c3ncccc23)n1)c1ccccc1
| -0.499962
|
Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccccc3)cc12
| -0.899985
|
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(OC(F)F)ccc12
| -2.099991
|
O=C(Nc1cccc(Cl)c1)Nc1ncc(CCN=c2[nH]cnc3ccsc23)s1
| -2.800002
|
Oc1ccc(Nc2ncnc3scc(Cl)c23)cc1
| -2.500003
|
CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
| -2.600003
|
O=C(c1cc(-c2ccc3[nH]ncc3c2)on1)N1CCCCC1
| -2.900001
|
Nc1noc2cccc(-c3cccc(O)c3)c12
| -3.100002
|
N#Cc1ccc(-c2ccncc2)cc1NCc1ccccc1
| -1.200029
|
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
| -2.500003
|
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
| -3.5
|
Nc1nnc(-c2ccccc2)c(N)n1
| -4.6
|
CCCCC(=O)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
| -1.100026
|
NCC(O)C(O)Cn1cc(I)c2c(N)ncnc21
| -1.800029
|
NS(=O)(=O)c1cccc(Nc2ncc3ccn(Cc4ccccc4)c3n2)c1
| -2
|
Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F
| -1.899985
|
CC(C)N(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
| -2.900001
|
CCc1c(-c2ccc(C(C)=O)cc2)[nH]c2nccnc12
| -2.400002
|
COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
| -2.400002
|
CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
| -3.400001
|
Cc1ccccc1-c1cccc2nccn12
| -4.9
|
Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
| -2.500003
|
Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
| -2.099991
|
c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1
| -0.599992
|
COc1ccc(C(=O)N2c3ccccc3Sc3c(Cl)cncc32)cc1
| -2.099991
|
COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)c(C)c2)c1
| -3.299999
|
Cc1ccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)cc1
| -3.5
|
CC(=O)Nc1cc(N)c(C#N)c(-c2ccc3ccccc3c2)n1
| -3.7
|
NC(=O)c1sc2c(Br)ccc(Cl)c2c1N
| -1.899985
|
O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O
| -2.099991
|
COc1cc(C=C2SC(=S)NC2=O)ccc1O
| -1.40002
|
CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(=O)CC)c3c2)cc1
| -2.600003
|
CNC(=O)C=Cc1cnc(N)c2c(-c3cc(F)c4[nH]c(C)cc4c3)csc12
| -1.800029
|
Cc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccn1
| -1.800029
|
O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F
| -2.600003
|
O=c1[nH]ccc2cnc(-c3ccccc3)n12
| -4.6
|
NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3F)nc12
| -3.299999
|
CCc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
| -2.300008
|
O=c1[nH]c2cc(Br)cnc2[nH]1
| -3.100002
|
O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21
| -3.9
|
O=C(NC(CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1
| -2.200002
|
Cc1csc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)n1
| -3.400001
|
Cc1cc(Nc2nc(Cl)cc(NCc3ccccc3)n2)n[nH]1
| -3.100002
|
NC(=O)c1cc2ccncc2s1
| -2.900001
|
O=C(Nc1ccccc1N1CCCC1)c1ccc2ccccc2n1
| -3.100002
|
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
| -2.099991
|
COCC(C)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
| -0.800029
|
Cn1c(N)nc2sccc21
| -4.3
|
NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccc(Cl)cc5o4)cc3)c1)CNC2=O
| -1.700011
|
Nc1nc2ncc(-c3ccccc3)cn2n1
| -4.2
|
Nc1ncnc2nc3ccccc3n12
| -3.9
|
O=C(NCc1ccc(Cl)cc1)c1cc2c(-c3ccccc3)n[nH]c2s1
| -2.700002
|
CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
| -3.199999
|
CC(C)(C)c1ccc2nc(-c3n[nH]c4ccc(Br)cc34)[nH]c2c1
| -3.100002
|
O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1ccc(-c2ccncc2)cc1
| -1.899985
|
CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccncc3)nc12
| -1.40002
|
Nc1ccc2cc(NCCc3ccccc3)cc(Nc3ncccn3)c2n1
| -3.400001
|
Oc1cccc(Nc2ncnc3scc(Cl)c23)c1
| -2.099991
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCCCCCCCCN)cnc(N)c34)cc2)c1
| -3.199999
|
COc1cc(-c2ccc(=O)n(Cc3cccc(C)c3)n2)cc(OC)c1OC
| -3.299999
|
CCN(CC)CCCNc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)n1
| -3.199999
|
O=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O
| -2.900001
|
COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCc4cccc(F)c4)cc2NC3=O)ccc1O
| -3.400001
|
CC(=O)n1ncc2cc(N)ccc21
| -2.300008
|
Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
| -2.900001
|
O=C(NCc1ccc(Br)cc1)Nc1ccc2[nH]ncc2c1
| -3
|
OCc1cc(-c2ccc3[nH]ncc3c2)on1
| -1.499962
|
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
| 0.199971
|
COc1cc(Nc2ncnc(N3CCCc4cc(C)ccc43)n2)cc(OC)c1OC
| -3
|
NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
| -0.700011
|
Nc1ncnc2sc(Br)c(-c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)c12
| -3
|
Nc1nc2c(s1)Cc1ccccc1-2
| -4.2
|
CC(C)(C)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
| -1.899985
|
O=C1NS(=O)(=O)c2ccc(Cl)cc21
| -4.8
|
NC(=O)c1cc2c(Oc3cccc(F)c3)cncc2s1
| -2.900001
|
O=C(Cc1ccccc1Cl)Nc1ccc2cn[nH]c2c1
| -2.600003
|
CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| -0.299943
|
COc1cc2cnc3c(c2cc1OC)C(=O)NC3=O
| -2.600003
|
CCCC(=O)Nc1n[nH]c2ccc(-c3cccc(F)c3F)cc12
| -1.299943
|
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2ccc(F)cc12
| -2
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.