smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
O=C([O-])c1cnn(-c2nc3cc(Cl)c(F)cc3[nH]2)c1
| 7.1
|
NS(=O)(=O)c1ccc(-n2cc(C3=C4C5=C6C3[Fe+10]4563789C4=C3C7C8=C49)nn2)cc1
| 7.1
|
CCn1cc(C2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])N(C)C2=O)cn1
| 7.1
|
CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(=O)[O-])c1
| 7.1
|
COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
| 7.1
|
O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
| 7.1
|
COC1=CC2=C(C(=O)C1)C(=O)OC(C)CCCC(=O)C(O)C(O)CC=C2
| 7.1
|
CC(CCOC(=O)N(C)C)[NH+](C)C
| 7.1
|
c1nc(N2CCC3(CCC[NH2+]C3)CC2)c2[nH]cnc2n1
| 7.1
|
CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
| 7.1
|
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O
| 7.1
|
CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(=[NH2+])N3)c2)c1
| 7.1
|
COc1cccc(COC(=O)c2sc3ccccc3c2OC2CC[NH2+]CC2)c1
| 7.1
|
c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1
| 7.1
|
Clc1ccccc1Nc1ncnc(-n2cccc2)n1
| 7.1
|
CC(C)CC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)O
| 7.1
|
CC(O)C(NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
| 7.1
|
O=C(NC(Cc1nc2ccc(F)cc2[nH]1)C(=O)[O-])c1ccc2ccccc2c1
| 7.1
|
CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
| 7.11
|
CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3n[nH]c(N)c3c2)cc1
| 7.11
|
Cc1c(Cl)ccc2c(C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12
| 7.11
|
COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)NC(=[NH2+])N3CC(F)(F)CN=C32)c1
| 7.11
|
Cc1cc2cc(c1)C(O)[NH2+]C(c1ccccc1)CC=CCOCC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O
| 7.11
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)NC(C)C)[nH]c23)cc1
| 7.11
|
CCCCCCCCc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2OCC)[nH]c(=O)c1Br
| 7.11
|
N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)NC(=[NH2+])OCC3F)c2)nc1
| 7.11
|
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2cccc2c1
| 7.11
|
Nc1ncnc2ccc(-c3cccc(Cl)c3)cc12
| 7.11
|
[NH3+]CCCCC([NH3+])C(=O)NC(CS)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 7.12
|
CC(O)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 7.12
|
CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)[O-]
| 7.12
|
CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(CCSC)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-]
| 7.12
|
CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
| 7.12
|
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
| 7.12
|
Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
| 7.12
|
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
| 7.12
|
CCC(C)C(SCC([NH3+])C(=O)[O-])(c1ccccc1)c1ccccc1
| 7.12
|
CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+]
| 7.12
|
O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O
| 7.12
|
CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
| 7.12
|
COC1C([NH3+])C(O)C(O)C1O
| 7.12
|
O=C([O-])CCC(=O)C(=O)[O-]
| 7.12
|
O=C([O-])c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1
| 7.12
|
COc1cccc(Nc2nc(N3CCS(=O)(=O)CC3)nc3c2cnn3C)c1
| 7.12
|
CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1
| 7.12
|
CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
| 7.12
|
Cc1n[nH]c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1
| 7.12
|
CC(C(=O)[O-])c1nnc2nc(N)[nH]c(=O)c2c1O
| 7.12
|
C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-]
| 7.12
|
CCC(C)C([NH3+])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)CC)C(C)O
| 7.12
|
O=C(NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1
| 7.12
|
O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
| 7.12
|
CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO
| 7.12
|
CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
| 7.12
|
CC12CCCOC1C1(COC(=[NH2+])N1)c1cc(-c3cccnc3F)ccc1O2
| 7.12
|
COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)nc4cn3)n2)CC1
| 7.12
|
CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
| 7.12
|
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
| 7.13
|
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
| 7.13
|
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
| 7.13
|
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
| 7.13
|
COC(O)c1cn2c(n1)C(O)C(O)C(O)C2CO
| 7.13
|
C=C1SC(=S)N(CCS(=O)(=O)[O-])C1=O
| 7.13
|
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
| 7.13
|
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC3CCCCC3)cc2c1
| 7.13
|
NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
| 7.13
|
CC(c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
| 7.13
|
CCCCN1C(=N)C(N(C)S(=O)(=O)c2ccccc2)C(=O)NC1=O
| 7.13
|
O=C1C(O)C(O)CC(O)(C(=O)[O-])C1Cc1c(F)c(F)c(F)c(F)c1F
| 7.13
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
| 7.13
|
CC(C)(C)CC1[NH2+]C(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
| 7.13
|
CC(C)CC([NH3+])C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C
| 7.13
|
CC1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
| 7.13
|
CC(C)(C)NC(=O)N1CCN(C(=O)NC(C(=O)[O-])C(C=O)CCCNC(N)=[NH2+])CC1
| 7.14
|
Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1
| 7.14
|
CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
| 7.14
|
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C(=O)[O-])C(C)C
| 7.14
|
CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCC[NH3+])c(C)c1
| 7.14
|
OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21
| 7.14
|
Cc1ccc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(C)n1
| 7.14
|
CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
| 7.14
|
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
| 7.14
|
NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1
| 7.14
|
CC(C=CC(F)(F)F)Oc1cc(-c2cc(-c3cc(C[N+](C)C)cs3)cnc2N)ccc1C(N)=O
| 7.14
|
CC(C)CC(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)C(C)O)C(C)C)C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)[O-]
| 7.14
|
C=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1
| 7.14
|
CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(C(O)CC)nn2)C1NC(C)=O
| 7.14
|
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
| 7.14
|
NC1=NC(=O)C(C2CCNC(=O)c3[nH]c(Br)cc32)=N1
| 7.15
|
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(C)C)cc1
| 7.15
|
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)[O-]
| 7.15
|
CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
| 7.15
|
CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C
| 7.15
|
O=C([O-])C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2
| 7.15
|
CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
| 7.15
|
CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 7.15
|
Cc1nc(N)ccc1C[NH2+]CCn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
| 7.15
|
Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1
| 7.15
|
Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F
| 7.15
|
CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2[NH2+]C(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
| 7.15
|
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