smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CC1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc3c[nH]c4ccccc34)NC1=O)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N2 | 9.06 |
O=C(C1CCCN1C(=O)CCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1 | 9.06 |
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC([NH+]5CC[NH+](CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C | 9.06 |
CCc1cc(-c2nc(O)c(C(N)=O)c(=O)[nH]2)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1 | 9.06 |
O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12 | 9.07 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2 | 9.07 |
C[NH2+]C1C(O)COC2CC(CC([NH3+])C(=O)[O-])(C(=O)[O-])OC21 | 9.07 |
CNC(=O)c1ccc(F)cc1C(C)Oc1nc(-c2cccnc2OC)cnc1N | 9.07 |
O=C([O-])CCCCC1SCC2NC(=O)NC21 | 9.07 |
COC(=O)N1CCC2C1CCCC2(O)C#Cc1cccc(C)c1 | 9.07 |
COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)[O-])cc4)c3)c[n+]3cc[nH]c23)cc1OC | 9.07 |
NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1 | 9.08 |
COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | 9.08 |
CCCCC(NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(O)C(=O)Nc1cc[nH]n1 | 9.08 |
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 9.08 |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O | 9.08 |
C=C(C)CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)COc2c(C)cc(N)cc2C)CSC1(C)C | 9.08 |
CCc1cc2c(cc1N1CCC([N+]3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O | 9.08 |
O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2C[NH+]2CCC(O)C2)cc1 | 9.08 |
CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1 | 9.08 |
CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O | 9.08 |
Oc1ccc2c(Cc3ccc(C[NH+]4CCCC4)c(Br)c3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1 | 9.09 |
Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C | 9.09 |
N=CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)[O-])ccc2Cl)[NH2+]1 | 9.09 |
Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1 | 9.09 |
CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C | 9.09 |
NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCCC(=O)N1CCN(c2ncnc3[nH]cnc23)CC1)C(N)=O | 9.09 |
O=C(C1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1 | 9.09 |
O[n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CC[NH2+]CC3)nc2c1-c1c(Cl)cccc1Cl | 9.09 |
CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1 | 9.09 |
O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCC[NH2+]C1CCCc2[nH]c(=O)ccc21 | 9.1 |
Oc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 | 9.1 |
CCc1c(C)nc(O)c(I)c1Oc1cccc(CCC#N)c1 | 9.1 |
COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC(O)C[NH+]1CCCCC1 | 9.1 |
CCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C=C1 | 9.1 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2 | 9.1 |
CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cn12 | 9.1 |
OCC1OC2C=CC3OC4C(CC3OC2CC=CC1O)OC1C=CC=COC1C4O | 9.1 |
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1 | 9.1 |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1 | 9.1 |
O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2C[NH2+]CC1[NH2+]2)N(Cc1cccc(Cl)c1Cl)C1CC1 | 9.1 |
Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C(C2c2ccc(OCc4ccccc4)cc2F)S(=O)(=O)CC(C)(C)C3)n1 | 9.1 |
C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1 | 9.1 |
COc1ccc2c(c1)C(=O)N(CC1(c3ccc(-c4cccnc4)cc3)NC(=O)NC1=O)C2 | 9.1 |
COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1 | 9.1 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 9.1 |
CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)no3)cnc21 | 9.1 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 9.1 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 | 9.1 |
O=C([O-])c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1 | 9.1 |
COc1ccc(S(=O)(=O)N(CC2CCC(=O)N2)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3CCOC3C2)cc1 | 9.1 |
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O | 9.1 |
O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)nc1 | 9.1 |
CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1 | 9.1 |
CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O | 9.1 |
CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 | 9.1 |
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1 | 9.1 |
[NH3+]C1CCC(CNC(=O)C2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1 | 9.11 |
CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(O)CCCc1ccccc1)C(C)C | 9.11 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 9.12 |
C[N+](C)CCCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1 | 9.12 |
O=C1CCc2c(-c3ccc(F)cc3F)cc(C3C=CNC=C3)cc2N1c1c(Cl)cccc1Cl | 9.13 |
CCNC(=O)COc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C([NH3+])C1CCCCC1 | 9.13 |
CCC(=O)NC1c2nc(CCc3ccccc3)cn2C(CO)C(O)C1O | 9.13 |
CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 | 9.13 |
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 | 9.14 |
CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)CSC(=O)C(CCSC)NC1=O | 9.14 |
Cc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)[nH]n1 | 9.14 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[NH2+]C(O)[NH2+]NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 | 9.15 |
COc1ccc(S(=O)(=O)N2CCCSC(C)(C)C2C(=O)NO)cc1 | 9.15 |
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[NH3+] | 9.15 |
Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1 | 9.15 |
COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1 | 9.15 |
Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O | 9.15 |
CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CC[NH+](C)CC4)cc3C2)c(O)cc1O | 9.15 |
CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O | 9.15 |
CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)C(O)C1CC1 | 9.15 |
CCCCCCCCCCOS(N)(=O)=O | 9.15 |
Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NC3CCOC(C)(C)C3)cc2c1 | 9.15 |
COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12 | 9.15 |
Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12 | 9.15 |
N=CCNC(=O)C1CC(S(=O)(=O)c2ccccc2)CC1C(=O)N1CCOCC1 | 9.15 |
CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 | 9.15 |
C[NH+](C)Cc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1 | 9.15 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(O)CCl | 9.15 |
C[NH+](C)CCC(c1ccccc1)n1cc(NC(=O)c2[nH]nc3c2CCC(C)(C)C3)cn1 | 9.15 |
Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC(C)(CC(C)c2ncc(F)cn2)N(O)C=O)CC1 | 9.16 |
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 9.17 |
Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 9.17 |
O=C(NC1CCCCC1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1 | 9.17 |
NC(=[NH2+])N1CCCC(CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)[O-])Cc2ccccc2)C1 | 9.17 |
O=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | 9.17 |
CC(NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1 | 9.18 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 9.18 |
CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 | 9.18 |
Cn1cncc1C([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C | 9.19 |
NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1 | 9.19 |
O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1 | 9.19 |
[NH3+]CCCCC(NC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CCC[N+](=O)C=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O | 9.19 |
COc1cc(N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 | 9.19 |