smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
O=C(CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 | 8.22 |
NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 8.22 |
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)[O-])C(=O)OC2 | 8.22 |
CC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CO)Cc1ccc(O)cc1 | 8.22 |
NC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N)[nH]c(=O)c3c2)cc1 | 8.22 |
CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O | 8.22 |
CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O | 8.22 |
C[NH+]1CC[NH+](CCn2cnc3c(NC4CCCCC4)nc(C=N)nc32)CC1 | 8.22 |
CC(NC(=O)C(CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 8.22 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C | 8.22 |
NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 | 8.22 |
CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(=O)[O-] | 8.22 |
CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O | 8.22 |
COc1ccc(S(=O)(=O)C(CC(=O)[O-])C(F)F)cc1 | 8.22 |
CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C | 8.22 |
CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)(C)CC(=O)N1CC(C(=O)OC)Cc2ccccc21 | 8.22 |
O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F | 8.22 |
COc1cc(Nc2ncnc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OC)c1OC | 8.22 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 8.22 |
Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12 | 8.22 |
O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl | 8.22 |
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c(O)c2ccccc21 | 8.22 |
CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1 | 8.22 |
NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCC[NH2+]4)cc3F)nc12 | 8.22 |
COc1ccc2[nH]n(CC3(c4ccccc4)NC(=O)NC3=O)c(=O)c2c1 | 8.22 |
CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCCc1ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c1)C1(O)C2OC(=O)C1(C)O | 8.22 |
Nc1cc2c3c(c4c5ccccc5n5c4c2[n+](c1)[Ru+7]51(Cl)([C]=O)[NH+]Cc2cccc[n+]21)C(=O)NC3=O | 8.22 |
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1 | 8.22 |
CC1=C(C(=O)OCCO)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1 | 8.22 |
OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1 | 8.22 |
CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)[O-])C(=O)OC4CCC(C(=O)[O-])CC4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)NC(=O)c2nc1sc2C | 8.22 |
CC1COc2c1ccc1c2c(C2C=CC=NC2=O)c(C(=O)NS(C)(=O)=O)n1Cc1cc(F)ccc1F | 8.22 |
CCOc1ccc2cc(-c3nn(CC(C(C)C)[NH+](C)C)c4ncnc(N)c34)ccc2c1 | 8.22 |
Fc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1 | 8.22 |
FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC[NH2+]CC4)nc32)c1 | 8.22 |
CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1 | 8.22 |
CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1 | 8.22 |
N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3C(F)(F)F)C[NH2+]2)CC1 | 8.22 |
CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1 | 8.22 |
CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1 | 8.22 |
COc1cnc2c(NCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1 | 8.22 |
Nc1[nH]nc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc12 | 8.22 |
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1 | 8.22 |
CN1C(=[NH2+])NC2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccc3C#N)CC2C1=O | 8.22 |
CCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CCC([NH3+])C3)c2c1Cl | 8.22 |
CCC(=O)NCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCC[NH3+])C(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C)C(C)C | 8.22 |
CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O | 8.22 |
Cn1cc(-c2ccnc3c2OCC[NH2+]C3)c(-c2ccc(F)cc2)n1 | 8.22 |
C[NH2+]C(C)C(=O)NC1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O | 8.22 |
COCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O | 8.22 |
COc1cc(C(N)=O)ccc1NC(=O)C1[NH2+]C(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)sc32)C1c1cccc(Cl)c1F | 8.22 |
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 8.22 |
O=C(Cc1ccccc1)NC(Cc1cccc(C(=O)[O-])c1)B(O)O | 8.23 |
O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1 | 8.23 |
Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | 8.23 |
COc1ccc(S(=O)(=O)NC(CO)C(=O)NO)cc1 | 8.23 |
COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1 | 8.23 |
COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)C2 | 8.24 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 8.24 |
CNS(=O)(=O)Cc1ccc(NN=C2C(=O)Nc3ccc4ncsc4c32)cc1 | 8.24 |
CC(=O)CCC1C(=O)NC(C(C)C)C(=O)NC(Cc2cccc(O)c2)C(=O)N2CCCC([NH2+]2)C(=O)OC(C(C)=CCO)CC=CC=CC(O)C(C)C1O | 8.24 |
O=C(NC(Cc1ccccc1)C(O)CC1(Cc2ccccc2)NC=C(C2CNC(=O)c3ccccc32)C1=O)OC1CCOC1 | 8.24 |
Oc1ccc(-c2cc3cc(O)ccc3o2)cc1 | 8.24 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 8.24 |
COC(COS(=O)(=O)[O-])C(=O)NC(C(=O)N1C(C(=O)NCCC2=CCN(C(N)=[NH2+])C2)CC2CC(O)C(O)CC21)C(Cl)C(C)C | 8.24 |
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 8.24 |
CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 | 8.24 |
C[C]1O[Fe+7]2345O[C](C)N(CCCC6NC(=O)C(CCC[N+](=C(C)O2)O3)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN1O4)NC6=O)O5 | 8.24 |
N#Cc1cccc(CC(NC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)B(O)O)c1 | 8.25 |
NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1 | 8.25 |
NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1 | 8.25 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O | 8.25 |
CC(=CC=CC(C)C(=O)[O-])C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-] | 8.25 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1 | 8.25 |
O=C(C1CC([NH+]2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)C[NH2+]1)N1CCSC1 | 8.25 |
COc1ccc(C(C)=O)c(O)c1C1CC1NC(=S)Nc1ccc(C#N)cn1 | 8.26 |
CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3C[NH+](CC)C3)nc2c(=O)[nH]1 | 8.26 |
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 8.26 |
O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 | 8.26 |
CC(C)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C=O)C(C)O | 8.26 |
COC(C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 8.26 |
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O | 8.27 |
O=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1ccc(C[NH+]2CCC(F)(F)C2)cc1 | 8.27 |
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N+]2CCCC3(C2)CC(C)(C)OC3=O)CC1 | 8.27 |
COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C | 8.27 |
CC#Cc1cncc(-c2cccc(C3(C4CC4)NC(=[NH2+])N(C)C3=O)c2)c1 | 8.27 |
CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc(C(NC(=O)C4CCC5CCC(CO)C(NC(=O)C(CC)[NH2+]C)C(=O)N54)c4ccccc4)nn3)cc2)nn1 | 8.27 |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O | 8.27 |
CCOc1cc(C(=O)[O-])nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc(NC(=O)NCCCCOc9cccc(CNC(=O)c%10ccc(S(N)(=O)=O)cc%10)c9)c8n7)c6n5)c4n3)cccc12 | 8.27 |
Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C[N+]3CCN(S(C)(=O)=O)CC3)cc2n1 | 8.28 |
O=C(NCc1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1)c1ccc(F)nc1 | 8.28 |
CCc1nc(CC(C)(C)C)c(C[NH3+])c(-c2ccc(C)cc2)c1CC(=O)[O-] | 8.28 |
Cc1ccc(-c2ccc(CCC(=O)NC(CCC(=O)[O-])C(N)=O)cc2)s1 | 8.28 |
O=C(CCC(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO | 8.28 |
CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(NC2CCC(O)CC2)n1 | 8.28 |
C#CCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-] | 8.28 |
O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(Cc1ccco1)C(=O)[O-] | 8.28 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | 8.29 |
Cc1c(N)nc(C(CC(N)=O)[NH2+]CC([NH3+])C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1 | 8.29 |
O=C([O-])CCCCC1SCC2NC(=O)NC21 | 8.29 |
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