smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C | 7.6 |
CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C | 7.6 |
Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-] | 7.61 |
NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O | 7.61 |
CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-] | 7.61 |
Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1 | 7.61 |
CC(c1ccccc1)C(CC(O)C[NH+]1CC[NH+](Cc2cccnc2)CC1C(=O)NC(C)(C)C)C(=O)NC1c2ccccc2CC1O | 7.62 |
O=CN(c1ccccc1)c1ccccc1 | 7.62 |
C[NH+]1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(N)=O)sc2C1 | 7.62 |
Cc1cc(S(=O)(=O)NC(C(=O)NO)C2CCOCC2)ccc1F | 7.62 |
CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O | 7.62 |
CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1 | 7.62 |
CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1 | 7.62 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C | 7.62 |
CNC(=O)CCC(=O)NC(Cc1ccccc1)C(O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1 | 7.62 |
CC[NH+]1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1 | 7.62 |
CC(=NNC(N)=[NH2+])c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1 | 7.62 |
O=C1CCCCc2cnn3c(NC4CC4)nc(nc23)Nc2cccc(c2)N1 | 7.62 |
CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-] | 7.62 |
C[NH+](C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1 | 7.62 |
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(OC2OC(C)C([NH3+])C(O)C2NC(C)=O)C1O | 7.62 |
O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)S1 | 7.62 |
COc1cccc(CNC(=O)c2nc3sccc3c(=O)[nH]2)c1 | 7.62 |
O=c1[nH]c2sccc2c2ccccc12 | 7.62 |
CCC(C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O | 7.62 |
Cn1c(=O)cc(OCc2cn(C3CC4C=CC(C3)[N+]4(C)C)nn2)c2ccccc21 | 7.62 |
CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCCCNC(=O)C2CCCN2C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O | 7.62 |
C[NH+](C)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1 | 7.62 |
CN1C(=[NH2+])NC2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)C1=O | 7.62 |
COc1ccc(Cl)cc1NCC(=O)NC1CCC(n2c(=O)[nH]c3ccccc32)CC1 | 7.62 |
CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO | 7.62 |
O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | 7.62 |
NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1 | 7.63 |
[NH3+]C(Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 7.63 |
CC(C)C1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 | 7.63 |
C[N+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)C(O)c3ccccc3)C4)cc2)CC1 | 7.63 |
COC(=O)CCCCCCCCOC1OC(CO)C(O)C(O)C1O | 7.63 |
NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 7.64 |
Oc1c(Br)cc(Br)cc1Br | 7.64 |
C=CC[NH+](C)CC=CCOc1ccc2c(-c3ccc(Br)cc3)coc2c1 | 7.64 |
Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1 | 7.64 |
Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1 | 7.64 |
COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]CC2COc2ccc3c(c2)NCCC3)cc1 | 7.64 |
O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 7.64 |
NS(=O)(=O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1 | 7.64 |
O=C([O-])CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O | 7.64 |
CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(OC)c3)cc21 | 7.64 |
CCCCNS(=O)(=O)c1ccccc1 | 7.64 |
Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-] | 7.64 |
NC(=[NH2+])NCCCC(NC(=O)C(CC=CCNC(=O)Cc1ccc(C2C=CC=CC2)cc1)NC(=O)CC1C=CC(C2C=CCCC2)CC1)C(=O)NC(CC1C=CC(=O)CC1)C(=O)NCCC1CCCCC1 | 7.64 |
O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1 | 7.64 |
COc1cc2c(NC3CC[N+](C)CC3)nc(N3CCC[N+](C)CC3)nc2cc1OCCC[N+](C)C | 7.64 |
COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1 | 7.64 |
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 | 7.64 |
CSCCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-] | 7.64 |
O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1 | 7.64 |
CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OCC1(F)F | 7.64 |
CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 | 7.64 |
CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C | 7.64 |
CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 | 7.64 |
CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4C=C4)ccc3C)cc21 | 7.64 |
CCC(C)C1NC(=O)C(Cc2c[nH]cn2)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C2CCCN2C(=O)CNC1=O | 7.64 |
Oc1c(Cl)cc(Cl)cc1Cl | 7.64 |
O=C(CC1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1)NO | 7.64 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCC(O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 | 7.66 |
Nc1nccc2ccc(CN3CCC(NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12 | 7.66 |
CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-])C(C)O)C(C)C | 7.66 |
CC(=O)NC(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)[O-] | 7.66 |
O=C1Nc2ccccc2C1=C1Nc2ccccc2C1=NO | 7.66 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 7.66 |
CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1 | 7.66 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C | 7.66 |
NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(C(F)F)C3C3CCC[NH+]32)cc1 | 7.66 |
CCCCCCCCSCC(O)C(F)(F)F | 7.66 |
N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1 | 7.66 |
CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-] | 7.66 |
N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1 | 7.66 |
Cn1nc(C(=O)NC2CC3CCCC(C2)[NH+]3C)c2ccccc21 | 7.66 |
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O | 7.66 |
O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1 | 7.66 |
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-] | 7.66 |
CC1CCCCCCCCC(=O)N(C)C(C)C(=O)NC(C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1 | 7.66 |
CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12 | 7.66 |
Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(N)=O | 7.66 |
Cc1ccccc1-n1ncc2c(=O)[nH]c(CC(C)C(F)(F)F)nc21 | 7.66 |
O=C([O-])c1cccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)n1 | 7.66 |
CC1SCc2ncnc(N3CCN(C(=O)C([NH3+])Cc4c[nH]c5ccccc45)CC3)c21 | 7.66 |
C[NH+](C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O | 7.66 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC(C2CC2)Oc2ccc(CC(C)(C)C)cc21 | 7.66 |
CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCN(C(=O)OCC)C2 | 7.66 |
O=C1N=C(N2CC[NH+](Cc3ccc(B(O)O)cc3)CC2)SC1=Cc1ccc(Cl)c(Cl)c1 | 7.66 |
CNC(=O)NC(=[NH2+])NCCCC(NC(=O)Cn1nncc1CON=Cc1ccnc2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1 | 7.66 |
CC(=O)NC1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C5CC5)c4n3)cc21 | 7.66 |
COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[N+](C)CC3)cc2)cnc1N | 7.66 |
COCCOC1COCCOCC1OCCOC | 7.66 |
CCC([NH2+]C(C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F | 7.66 |
CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1 | 7.66 |
CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C | 7.66 |
CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnco2)n3C(=O)OC(C)(C)C)c(Cl)c1 | 7.66 |
Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)n1C | 7.66 |
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