smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCC(C)C(NC(=O)C(CC[Se]C)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC1=O
| 6.82
|
O=C(C1C[NH2+]CC12CCCc1ccccc12)N1CCC(c2ccccc2)CC1c1ccccc1
| 6.82
|
[NH3+]CCCNc1nc(-c2ccccc2O)nc2ccccc12
| 6.82
|
CCOc1cc2[nH]c(-c3[nH]ncc3NC(=O)N(CC)CC)nc2cc1F
| 6.82
|
O=C(NC(CSCc1ccccn1)C(=O)[O-])c1ncccc1O
| 6.82
|
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)(C)c2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
| 6.82
|
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
| 6.82
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O
| 6.82
|
[NH3+]CCCNc1nc(-c2ccccc2O)nc2ccccc12
| 6.82
|
CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21
| 6.82
|
CC1=C(N)C(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)=CC(C)C1=O
| 6.82
|
CC(c1cccc2ccccc12)[NH+]1CCC(C(=O)NCc2cccc(F)c2)CC1
| 6.82
|
O=C([O-])c1ccccc1[S+](O)Cc1ccccc1
| 6.82
|
O=c1nc(-c2ccc(-c3nnn[nH]3)cc2)[nH]cc1O
| 6.82
|
CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)NC(CO)Cc1ccccc1
| 6.83
|
Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12
| 6.83
|
Cc1c(-c2ccnc(Nc3ccc(N4CC[NH2+]CC4)cc3)n2)sc(=O)n1C
| 6.83
|
O=C1NC(=O)c2ccccc2C1=O
| 6.83
|
[NH3+]C(CCCC[Br+3]([O-])([O-])[O-])C(=O)[O-]
| 6.83
|
Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1
| 6.83
|
c1ccc(C2CC[NH2+]C3(CCN(c4ncnc5nc[nH]c45)CC3)C2)cc1
| 6.83
|
CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
| 6.83
|
CC[NH+]1CC[NH+](Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
| 6.83
|
CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)[O-])C(C)C
| 6.83
|
NC(=[NH2+])NCCCNC(=O)C1CSC2CCC(NS(=O)(=O)Cc3ccccc3)C(=O)N21
| 6.84
|
O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CO)OCc1ccccc1
| 6.84
|
[NH3+]CC1CC[NH+](Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
| 6.84
|
C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1ncc(-c3ccc(Cl)s3)o1)[NH+]1CCCC21
| 6.84
|
Nc1nccc(-c2cc3c([nH]2)C(CCF)CNC3=O)n1
| 6.84
|
CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C
| 6.84
|
COc1ccc(COc2cnc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1
| 6.84
|
O=C1Nc2ccc(S(=O)(=O)c3ccccc3)cc2C(=O)[N+]1=O
| 6.84
|
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1
| 6.84
|
N#Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
| 6.84
|
C[NH+]1CCN(C(=O)c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1
| 6.84
|
CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1
| 6.84
|
OC1COC(O)C(O)C1O
| 6.85
|
CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1
| 6.85
|
CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1
| 6.85
|
C=CC[NH+](C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1
| 6.85
|
Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N
| 6.85
|
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C
| 6.85
|
C[NH+]1C2CCC1C(C(=O)[O-])C(OC(=O)c1ccccc1)C2
| 6.85
|
CCOc1cc(OC)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1
| 6.85
|
CCCCCCCCCCCC[N+](C)(C)O
| 6.85
|
Nc1n[nH]c2nnc(-c3c(-c4ccccc4)[nH][n+]4ccccc34)cc12
| 6.85
|
C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
| 6.85
|
[NH3+]C(CS)C(=O)[O-]
| 6.85
|
CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2O)n1
| 6.85
|
O=S(=O)([O-])CCC[NH+]1CCOCC1
| 6.85
|
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)[O-])cc3)ccc21
| 6.85
|
Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OCC(O)C[NH+](C)C)cc3)ncn2)c1
| 6.85
|
CNC(=O)c1ccc(Nc2ncc(Br)s2)cc1
| 6.85
|
O=C(Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1)c1ccccc1
| 6.85
|
O=C(NC1CC[NH2+]CC1)c1[nH]ncc1NC(=O)c1c(F)cccc1F
| 6.85
|
O=c1c(Cc2ccccc2)c(Cl)[nH]c2ncnn12
| 6.85
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)[O-])C(C)C
| 6.85
|
COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCC[NH+](C)CCO
| 6.85
|
C#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)[O-])cc1
| 6.85
|
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCCC3[NH+](C)C)n2)cc1
| 6.85
|
CC(=O)NC1C(OC(C)C(NC(=O)C[NH3+])C(=O)NC(CCCC[NH3+])C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])OC(CO)C(O)C1O
| 6.85
|
O=C([O-])C1(O)C=C(C=CCOc2ccccc2)C(O)C(O)C1
| 6.85
|
CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C
| 6.85
|
COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(CO)o4)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
| 6.85
|
CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O
| 6.85
|
C[NH2+]C1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1ccc(O)cc1C(C(=O)NCCC[N+](C)C)NC3=O
| 6.85
|
O=C(Cc1ccccc1)Nc1nnc(CC=S)s1
| 6.85
|
CC(C)CC(NC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.85
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC(F)(F)CC3)CN4)C2O)c1
| 6.85
|
N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1
| 6.85
|
CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCCNC(C)=[NH2+])C(C)C)C(=O)[O-]
| 6.85
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 6.85
|
CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1
| 6.85
|
NC(=O)C1=CN(C2OC(CO)C(O)C2O)C=CC1
| 6.85
|
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2C=C2)CC1
| 6.85
|
C=CC1CN(CCOc2ccc(OC)c(OC)c2)C(=O)C2CCCC1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
| 6.85
|
Cc1cc(-c2csc(Nc3ccc(C(=O)[O-])c(O)c3)n2)ccc1F
| 6.86
|
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C[N+](C)(Cc1ccccc1)NC(=O)c1ccccc1
| 6.86
|
O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1
| 6.86
|
CC(C)CC([NH2+]C(CCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1
| 6.87
|
CCC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 6.87
|
COc1cc2c(NC3CC[N+](CCCCC[NH3+])CC3)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+]
| 6.87
|
COc1ccc(Cc2nc(O)c(O)c(C(=O)[O-])n2)cc1Br
| 6.87
|
COc1ccc(N=C(S)NCCCn2ccnc2)cc1OC
| 6.87
|
NC(=[NH2+])c1cccc(-c2cccc(C(CCCNc3ccncc3)C(=O)[O-])c2)c1
| 6.88
|
[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-]
| 6.88
|
O=C(NCC=CC1OC(Sc2ccncc2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O
| 6.88
|
CCCCCC=CCC=CC=CC=CCC(O)CCCC(=O)[O-]
| 6.88
|
CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1
| 6.88
|
CCc1ccccc1NC(=O)CSc1nc2cccnc2[nH]1
| 6.88
|
COc1ccc(C2OCC(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)O2)cc1
| 6.88
|
Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc2ccc(OCc3ccccc3)nc12
| 6.88
|
CC(=O)NCCCCNc1ncnc2c1ncn2C1OC(C[NH+](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)C(O)C1O
| 6.88
|
[NH3+]CCCCC([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.89
|
OC1C[NH2+]CCC1OC1OCC(O)C(O)C1O
| 6.89
|
[NH3+]CCCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.89
|
NC(=[NH2+])CCCCC(C=O)C1CCCC1O
| 6.89
|
Nc1nc2c(s1)CC(NC(=O)C1CCCN1C(=O)C(CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)CC2
| 6.89
|
O=C1NCC(CO)C(O)C1O
| 6.89
|
CC(C)C(CO)Nc1nc(Nc2ccc(C(=O)[O-])c(Cl)c2)c2ncn(C(C)C)c2n1
| 6.89
|
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