smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
COCCCN1CC([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O | 8.89 |
CC(C)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-] | 8.89 |
O=c1[nH]cnc2c(C[NH+]3CC(O)C(CO)C3)c[nH]c12 | 8.89 |
NC(=[NH2+])c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1 | 8.89 |
O=C1COc2ccc(Cl)cc2CNC(=O)C2CCCN2C(=O)C(C2CCCCC2)NC(=O)CCN1 | 8.89 |
CC(COc1ccc(C2Oc3ccc(O)cc3SC2c2ccc(O)cc2)cc1)[NH+]1CCCC1 | 8.89 |
CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] | 8.89 |
CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C=O)CC(=O)[O-])C(C)C | 8.89 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.89 |
CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C | 8.89 |
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2 | 8.89 |
O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CC[NH2+]C2 | 8.89 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 8.89 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 8.89 |
C[NH2+]CC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCNC(C)=O)c2cccc(Cl)c2)C1 | 8.89 |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1 | 8.89 |
CCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1 | 8.89 |
Brc1ccc(N2CCC[NH2+]CC2)cn1 | 8.89 |
COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)[O-])CC3)c3cccn3-c3ccc(Cl)cc32)c1OC | 8.89 |
Cc1cc(C)c2cc1C(=O)NCCCOc1cccc(c1)Sc1cc-2nc(N)n1 | 8.89 |
O=C(NC1CCC(Oc2ccc(C(=O)[O-])cc2)CC1)NC12CC3CC(CC(C3)C1)C2 | 8.89 |
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 8.89 |
Cc1ccc(Cl)c2c1NC(=O)C2[NH2+]NC(=O)C(C)c1ccc(O)cc1 | 8.89 |
CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 | 8.89 |
O=C([O-])c1cccc(CS(=O)(=O)NCB(O)O)c1 | 8.89 |
CCOC1CC2CN(C(=O)C(NC(=O)C(C)[NH2+]C)C3CCC(F)(F)CC3)C(C(=O)NC3CCOc4ccccc43)C[NH+]2C1 | 8.89 |
CC(C)CC1NC(=O)c2c1c1c3ccccc3n(CCCC[NH3+])c1c1[nH]c3ccccc3c21 | 8.89 |
NC(=[NH2+])NCCCC([NH3+])C(=O)[O-] | 8.89 |
C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1 | 8.89 |
COc1cccc(N2C(C[NH+]3CCOCC3)Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 | 8.9 |
CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-] | 8.9 |
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC | 8.91 |
CCCNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1 | 8.91 |
CC(c1ccccc1)N(C)C(=O)CC(Cc1csc(N)n1)C(=O)NC(CC1CCCCC1)C(O)C1CC(C)(C)N(C)C1=O | 8.92 |
CNC(=O)C(NC(=O)C(OCc1ccc(-c2ccsc2)cc1)C(O)C(O)C(OCc1ccc(-c2ccsc2)cc1)C(=O)NC(C(=O)NC)C(C)C)C(C)C | 8.92 |
COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C | 8.92 |
Cn1cncc1CC([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1 | 8.92 |
CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O | 8.92 |
O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)NC1CC1 | 8.92 |
CCC(CC)C(NC(C)=O)C1C(NC(N)=[NH2+])CC(C(=O)[O-])C1O | 8.92 |
Cc1ccccc1CNC(=O)C(Cc1ccncc1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12 | 8.92 |
O=S(=O)(NCB(O)O)c1ccc(-c2nnn[nH]2)cc1 | 8.92 |
N#CCC(=O)N1CCCC(n2cnc3cnc4[nH]ccc4c32)C1 | 8.92 |
CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(C[NH+]4CCC(C(C)(C)O)CC4)cc32)CC1 | 8.92 |
Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | 8.92 |
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1 | 8.92 |
CCC([NH2+]C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1 | 8.92 |
CCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1 | 8.92 |
CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-] | 8.92 |
NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(C[NH+]1CCOCC1)C2 | 8.94 |
Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1 | 8.94 |
CN(C)C(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1 | 8.94 |
CCCCCCC(C(C)O)n1cnc2c(N)ncnc21 | 8.95 |
CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO | 8.95 |
C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nc2ccc(C(=O)[O-])cc2s1 | 8.96 |
CC(CS)C(=O)N1CCCC1C(=O)[O-] | 8.96 |
N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC([NH2+]CCc3cncn3C2)C1=O | 8.96 |
CCCC[NH+](CCC1CCCCC1)Cc1ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c2ccccc2C)c1 | 8.96 |
O=C1CN(S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1Cc1cc2cnccc2[nH]1 | 8.96 |
Ic1cccc(CNc2c3c(nc4ccccc24)CCCC3)c1 | 8.96 |
CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C | 8.96 |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O | 8.96 |
NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1 | 8.96 |
N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC[NH2+]CC3)cc2C2=CCCCC2)n1 | 8.96 |
NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 | 8.96 |
Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)[O-])ccc43)cnc2n1 | 8.96 |
COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CC[NH+](C)CC4)c(OC)cc23)c(Cl)cc1Cl | 8.96 |
COc1ccc(-c2nn(CC3CC[NH2+]CC3)c3ncnc(N)c23)cc1C | 8.96 |
CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1 | 8.96 |
Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCO)CC2C1 | 8.96 |
N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4ccc(F)cc4)c3n2)cc1 | 8.96 |
CNC(=O)C(F)(F)C(O)(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C | 9 |
NC(=[NH2+])NCCCC(CO)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O | 9 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | 9 |
CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C | 9 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 | 9 |
CCC(C)C(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)[O-] | 9 |
COC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C | 9 |
CCC(C)C(NC(=O)C(C(C)C)C(O)C(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1 | 9 |
Cc1c(C(=O)c2nccn2C)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12 | 9 |
[NH3+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)[O-])C1C(O)C2(O)COC(C2O)[NH+]1O | 9 |
CSCC1[NH2+]C(c2c[nH]c3c(N)ncnc23)C(O)C1O | 9 |
CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-] | 9 |
C[NH+]1CC[NH+](Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1 | 9 |
Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F | 9 |
O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1 | 9 |
CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+] | 9 |
CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO | 9 |
CCCc1[nH]c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)n[n+]12 | 9 |
Cc1cc2nc(N)n(CCCCC(=O)[O-])c2cc1C | 9 |
CC(NC(=O)CNC(=O)C([NH3+])CS)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O | 9 |
CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1 | 9 |
CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cccc(C)c1 | 9 |
C#CC1CCC(C=N)N1C(=O)C[NH2+]C1(C)CCN(c2cc(C(=O)[O-])ccn2)CC1 | 9 |
Nc1ncnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12 | 9 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 9 |
CC(CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12 | 9 |
CC(C)N(CCNS(C)(=O)=O)C(=O)C(C)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O | 9 |
COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCC[NH+]4CC[NH+](C)CC4)c(OC)c3)n2)c(OC)c1 | 9 |
[NH3+]CCCO[NH3+] | 9 |