smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
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
| 6.43
|
Cc1cc2c3c(c4c5ccccc5n5c4c2[n+](c1)[Ru+9]51246(Cl)C5=C(C(=O)[O-])C1=C2C4=C56)C(=O)NC3=O
| 6.43
|
O=c1cc(C2CC[NH2+]C(Cc3ccccc3)C2)o[nH]1
| 6.43
|
NC(=O)c1ccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)cc1
| 6.43
|
[NH3+]CCc1c[nH]c2ccccc12
| 6.43
|
Cc1cn(-c2cc(F)c(C(N)=O)c(NC3CCOC3)c2)c2c1C(=O)CC(C)(C)C2
| 6.43
|
O=c1[nH]cnc2cc3[nH]c(NCC[NH+]4CCOCC4)nc3cc12
| 6.43
|
CC[NH+](CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
| 6.44
|
COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2
| 6.44
|
COc1ccc(O)c(C(=O)c2ccc(C=CC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F
| 6.44
|
CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O
| 6.44
|
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)[O-]
| 6.44
|
N#Cc1cnn2c(NCCc3cnc[nH]3)nc(Nc3ccccc3)nc12
| 6.44
|
O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
| 6.44
|
CC(Oc1cc(-n2cnc3cc(OC4CC[N+](C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
| 6.44
|
O=C(NCB(O)O)c1ccccc1[N+](=O)[O-]
| 6.44
|
OC(c1ccc(Cl)s1)(c1ccc(Cl)s1)C1C[NH+]2CCC1CC2
| 6.44
|
CC(=CC[NH2+]CC[NH2+]C1C2CC3CC(C2)CC1C3)CC=CC(C)C
| 6.44
|
CC(C)=CCCC(C)=CC[NH2+]CC[NH2+]C1C2CC3CC(C2)CC1C3
| 6.44
|
CCC[NH2+]C(CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 6.44
|
COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
| 6.44
|
N#CC(Cc1ccc2[nH]ncc2c1)C(N)=O
| 6.44
|
O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12
| 6.44
|
CC(C)CC(NC(=O)C1CSSCC2CC(NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CSS2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O
| 6.44
|
Nc1nonc1C(=O)c1cccc(OCc2nc3ccccc3[nH]2)c1
| 6.44
|
[NH2+]=C(NO)NCCC([NH3+])C(=O)[O-]
| 6.44
|
CCCCCCCCNc1cc(-c2ccc(OC)cc2)nc(N)n1
| 6.44
|
CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1
| 6.44
|
CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(C)O)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
| 6.45
|
NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O
| 6.45
|
CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CCC3OC(OC)C(O)C3OC)c2[nH]1
| 6.45
|
CCC(C)CCCC(C)(C)O
| 6.46
|
Nc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O
| 6.46
|
Nc1ccc2nc(N)[nH]c(=O)c2c1
| 6.46
|
Nc1ccc2nc(N)[nH]c(=O)c2c1
| 6.46
|
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
| 6.46
|
COc1ccc(C(Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)cc1OC
| 6.46
|
CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)n[nH]1
| 6.46
|
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
| 6.46
|
[NH3+]C(CC(Cc1ccc2ccccc2c1)C(=O)[O-])C(=O)[O-]
| 6.46
|
COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCC[NH+]1CCCCC1
| 6.46
|
CC=Cc1cc2c(s1)C(O)C(O)CC2(O)C(=O)[O-]
| 6.46
|
COc1ccccc1-c1cc(Cl)nc(N)n1
| 6.46
|
COc1ccc2c(c1)[nH]c1c(C)nccc12
| 6.46
|
COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](CCC[NH+]1CCCCC1)C2
| 6.46
|
Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
| 6.46
|
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
| 6.46
|
O=C([O-])C1[NH2+]CCc2c1o[nH]c2=O
| 6.46
|
Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1
| 6.46
|
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
| 6.46
|
CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O
| 6.46
|
NC(=O)Nc1cn(-c2cccc3ccccc23)nc1C(N)=O
| 6.46
|
O=S1(=O)NCN(C2CC2)c2ccc(F)cc21
| 6.46
|
CC1OC(O)C(O)C(O)C1O
| 6.46
|
Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O
| 6.47
|
CCC(C)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(C)C)C(=O)NC(C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)CC)C(C)CC
| 6.47
|
O=C1NCCC(OC2OCC(O)C(O)C2O)C1O
| 6.47
|
CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)CC(=O)[O-]
| 6.47
|
O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1
| 6.47
|
O=C1C=CC(c2oc3cc(O)c(O)c(O)c3c(=O)c2O)=CC1O
| 6.47
|
N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(F)cc3)CC2)CC1
| 6.47
|
CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1C[NH3+])CCC2C(=O)NC(c1ccccc1)c1ccccc1
| 6.47
|
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
| 6.47
|
NS(=O)(=O)c1cccs1
| 6.47
|
O=C([O-])c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1Cl
| 6.47
|
[NH3+]C(CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1
| 6.47
|
c1cnc2cc3c(cc2n1)C1C[NH2+]CC3C1
| 6.47
|
CSC1=[S+][Cu+5]2(Cl)[N+](=C(c3ccccn3)c3cccc[n+]32)N1
| 6.47
|
O=C([O-])c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
| 6.47
|
COc1ccc(NC(S)=NCCCn2ccnc2)cc1OC
| 6.47
|
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[NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O)C(C)O)C(C)O
| 6.47
|
O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
| 6.48
|
O=C([O-])CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 6.48
|
CC1=CC2Cc3[nH]c(=O)ccc3C3(C1)[NH2+]CCCC23
| 6.48
|
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
| 6.48
|
OCC1OC(O)C(O)C(O)C1O
| 6.48
|
CCCc1ccc(NC(=O)c2ccccc2NCC2=CCC(=O)N=C2)cc1C(F)(F)F
| 6.48
|
CCOC(=O)CC(O)C(=O)NC(CCC#N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
| 6.48
|
O=C([O-])C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1
| 6.48
|
Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c12
| 6.48
|
Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl
| 6.48
|
COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1
| 6.48
|
CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccc(C[NH3+])cc3)nc3ccccc23)CC1
| 6.48
|
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1
| 6.48
|
CCCCC(=O)NC1C(=N)OC(CO)C(O)C1O
| 6.48
|
COCC(NC(C)=O)C(=O)NCc1ccccc1
| 6.48
|
CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CC[NH2+]CC3)ccc12
| 6.48
|
O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(OC2C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C2O)O1
| 6.48
|
CCOc1ccccc1-c1nc(-c2ccncc2)no1
| 6.48
|
CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO
| 6.48
|
CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1
| 6.48
|
Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)[O-])n1
| 6.48
|
COc1cc(OC)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1
| 6.48
|
CCc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12
| 6.48
|
CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
| 6.48
|
[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-]
| 6.48
|
O=C(Cc1cccs1)NCB(O)O
| 6.49
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 6.49
|
CC(O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
| 6.49
|
COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC
| 6.49
|
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