smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
NC(=[NH2+])NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F | 7.33 |
O=C(NC1CC[NH2+]CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl | 7.33 |
[NH3+]C(C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 | 7.33 |
CC(C)CC([NH3+])C(=O)[O-] | 7.33 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1 | 7.33 |
O=C(C[NH+]1CCN(c2ccnc(Nc3ncc(-c4cccnc4)s3)c2)CC1)N1CCOCC1 | 7.33 |
OCC1C(O)C(O)C(O)c2nccn21 | 7.33 |
NC(=[NH2+])N1CCCC(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 | 7.33 |
COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)[O-])cc4)C3)nc3scnc23)cc1OC | 7.33 |
CC(Oc1c(N)ncc2c(-c3cnn(C4CC[NH2+]CC4)c3)coc12)c1c(Cl)ccc(F)c1Cl | 7.33 |
C[NH+]1CCCC1c1cccnc1 | 7.34 |
CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(C)CC)C(C)O)C(=O)[O-] | 7.34 |
CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)[O-] | 7.34 |
CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1OCC[NH3+] | 7.34 |
CC[NH+](CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1 | 7.34 |
NC(=[NH2+])NCCC1CCN(C(=O)C(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 | 7.34 |
CC[NH+](CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1 | 7.34 |
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O | 7.34 |
Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1 | 7.34 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CCC2CCC(NC(=O)c3cccc4ccccc34)C21)C(C)(C)C | 7.34 |
CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 7.34 |
CSCCC([NH3+])C(=O)[O-] | 7.34 |
CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)[O-])C(C)O)C(C)O | 7.34 |
CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO | 7.34 |
CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(C)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC1(C)CCCCCCC(C)(C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)CC)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC1=O)C(C)O | 7.34 |
COc1ccc2c(c1)N(C(=O)OC(C)C)C(CSC)C(=S)N2 | 7.35 |
O=C(NC(Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 7.35 |
Cc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC=N)c1 | 7.35 |
CC(C)CC(NC(=O)C([NH3+])C1CCNC(=[NH2+])N1)C(=O)NC(CO)Cc1ccccc1 | 7.35 |
NC(=[NH2+])NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 | 7.35 |
CC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] | 7.35 |
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3 | 7.35 |
O=S(=O)(CC[NH2+]CCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 | 7.35 |
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCC[NH+]1CCOCC1 | 7.35 |
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc1-2 | 7.35 |
CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(C(C)CC)NC1=O | 7.35 |
[NH3+]C1CC[NH+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1 | 7.35 |
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)[O-] | 7.35 |
[NH3+]C(Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)[O-] | 7.35 |
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O | 7.35 |
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O | 7.35 |
CC(CCOc1nccn1C)[NH+](C)C | 7.35 |
Nc1ncnc2c1ncn2C1OC(C(=O)N2CC[NH+](CC(=O)Nc3cccc4c3CNC4=O)CC2)C(O)C1O | 7.35 |
CCC(C)(C)c1nn(CCO)c2c1NC(c1ccc(-n3ccnc3C)cc1)CNC2=O | 7.35 |
COc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccccc2)c1 | 7.35 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O | 7.35 |
C#Cc1csc2c1[NH+]=C(NC1CCCC1)N(CC)C2O | 7.35 |
CC(C)(C)NC(=O)C1C[NH+](Cc2ccc3c(c2)OCO3)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | 7.36 |
O=C([O-])CCCCC1SCC2NC(=O)NC21 | 7.36 |
CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCC[NH3+])c1ccccc1 | 7.36 |
O=C(NC1CCC[NH2+]C1)c1[nH]ncc1NC(=O)c1c(F)cccc1F | 7.36 |
COc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC | 7.36 |
CC(C)(C)c1ccc(CCC2CCC(O)C3C(O)C(O)C[NH+]23)cc1 | 7.36 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-] | 7.36 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-] | 7.36 |
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)C1 | 7.36 |
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC(C)(C)Cc2nn(CC(C)(C)C)cc21 | 7.36 |
CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O | 7.36 |
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl | 7.36 |
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C | 7.36 |
NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1 | 7.36 |
[NH3+]CCCCC([NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)[O-] | 7.37 |
NS(=O)(=O)c1ccc(C(=O)NCCOCCOCC[NH3+])cc1 | 7.37 |
O=CC(CC(=O)[O-])NC(=O)C(CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1 | 7.37 |
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | 7.37 |
CC(C)CC(NC(=O)C(CS)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-] | 7.37 |
O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(CCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1 | 7.37 |
CC1(C)CCCCc2cccc3c2CN(C3)C(=O)OC2CC(C(=O)NC(CCO)B(O)O)N(C2)C(=O)C(C(C)(C)C)NC(=O)OC1 | 7.37 |
Cc1ccc2sc(COC3=CC(O)(C(=O)[O-])CC(O)C3O)cc2c1 | 7.37 |
Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-] | 7.37 |
CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C | 7.37 |
CC[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 7.37 |
O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1 | 7.37 |
CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1 | 7.37 |
COc1ccc(CC([NH3+])C(O)C(=O)NC(CC(C)C)C(=O)[O-])cc1 | 7.37 |
CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] | 7.37 |
CSCCC([NH3+])C(=O)[O-] | 7.37 |
OCC1C(O)C(O)C(O)CN1C(=S)Nc1ccc(F)cc1 | 7.37 |
CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12 | 7.37 |
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1 | 7.37 |
O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(S)Cc1ccccc1 | 7.38 |
O=c1[nH]c(NCC(O)C(O)C(O)CO)c([N+](=O)[O-])c(=O)[nH]1 | 7.38 |
O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 | 7.38 |
COc1cccc(S(=O)(=O)N(Cc2cccs2)CC(O)C(Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1 | 7.38 |
Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12 | 7.38 |
Cc1nn(-c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)c2cc(NC(C)c3ccccc3)ncc12 | 7.38 |
O=C(NC1C[NH2+]CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1)c1ccc(O)cc1 | 7.38 |
O=C(NC1C[NH2+]CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1)c1ccc(O)cc1 | 7.38 |
CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1 | 7.38 |
CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(=O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O | 7.38 |
CC(NC(=O)C([NH3+])CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O)C(C)O | 7.38 |
Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)c(O)[n+]1C | 7.38 |
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | 7.38 |
CC(COC(=O)Cc1ccccc1)(C(Nc1c(C=O)cc2ccccn12)C(=O)[O-])[SH](=O)=O | 7.38 |
CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1 | 7.38 |
CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CC[NH+](C)C3)cc2c1C(=O)NCC2 | 7.38 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C | 7.39 |
Oc1ccc2c(Cc3ccc(OCC[NH+]4CCCC4)cc3)c(-c3ccc(OCC[NH+]4CCCC4)nc3)sc2c1 | 7.39 |
CC(=[NH2+])N1CCC(Oc2ccc(C(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)[O-])cc2)C1 | 7.39 |
CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC | 7.39 |
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