smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(NC(=O)c3ccncc3)C2)C1=O | 7.41 |
CC(C)C(NC(=O)c1ccc2ccccc2c1)C(=O)N1CCCC1C(=O)NC(CO)CC(=O)NS(C)(=O)=O | 7.42 |
COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | 7.42 |
COc1ccc(S(=O)(=O)NCC2CC2)cc1Nc1ncc(-c2cccc(-c3cccnc3)c2)o1 | 7.42 |
Nc1c2c(nc3ccccc13)CCCC2 | 7.42 |
Nc1c2c(nc3ccccc13)CCCC2 | 7.42 |
CN(C)C(=O)N1CC(c2cc(F)ccc2F)CC1c1ccccc1 | 7.42 |
O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1 | 7.42 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 7.42 |
OC1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46 | 7.42 |
CC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1 | 7.42 |
COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)[O-] | 7.42 |
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 | 7.42 |
CCOCCN(CC(O)C[NH+]1CCCC2(CCN(c3ncnc4ccccc34)C2)C1)S(=O)(=O)c1c(C)cccc1C | 7.42 |
CCCNC(=O)c1ccc(S(N)(=O)=O)cc1 | 7.42 |
CN(C)C1=CCN(Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)C=C1 | 7.42 |
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 | 7.42 |
Cc1ccccc1C(CC(=O)[O-])NC(=O)c1cc(O)n(-c2ccccc2F)n1 | 7.42 |
NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1 | 7.42 |
CCN(CC)C(=O)Oc1ccc(CC2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1 | 7.42 |
Cc1c(-c2c(C(OC(C)(C)C)C(=O)[O-])n(C)c(=O)c3ccccc23)cc(F)c2c1CCCO2 | 7.42 |
COc1ccc(-c2cc(Oc3cc(C)cc(OC)c3)cc(C)n2)cc1 | 7.42 |
CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-c1cccc(F)c1 | 7.42 |
NC(=O)CCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] | 7.43 |
O=C(Cc1cccs1)NC(B(O)O)c1ccccc1 | 7.43 |
O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)[nH]n1 | 7.43 |
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCC[NH+]1CCCC1 | 7.43 |
COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]CC2COc2ccc3c(c2)N(CCCO)CCC3)cc1 | 7.43 |
O=CN(C=O)Cc1ccc2sc(B(O)O)cc2c1 | 7.43 |
CC(NC(=O)c1cc(C(=O)NC(COc2cc(F)cc(F)c2)C(O)CC(=O)NC(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)C(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 | 7.43 |
NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1 | 7.43 |
O=C([O-])c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1 | 7.43 |
COCCCCC(O)(c1ccccc1-c1ccccc1)C1CCCN(C(=O)C2CC([NH3+])C(O)C2)C1 | 7.43 |
CCOc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N | 7.43 |
CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl | 7.43 |
COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CC[NH2+]CC2 | 7.43 |
CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CC[NH+](C)C3)cc2c1C(=O)NCC2 | 7.43 |
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1 | 7.43 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-] | 7.43 |
C[NH+](C)Cc1c[nH]c2c(CCCO)cccc12 | 7.43 |
O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1 | 7.44 |
CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1 | 7.44 |
CC(=N)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1 | 7.44 |
NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1 | 7.44 |
NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)C3C3CC(O)C[NH+]32)cc1 | 7.44 |
O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1 | 7.44 |
CN(C)c1cccc(OCCCCc2cc[n+]3c4c2ccc2ccc[n+](c24)[Ru+7]324([n+]3ccccc3-c3cccc[n+]32)[n+]2ccccc2-c2cccc[n+]24)c1 | 7.44 |
CSC1C([NH3+])C(O)C(O)C1O | 7.44 |
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O | 7.44 |
CC1(C)CC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC(C)(C)C1 | 7.44 |
NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 | 7.44 |
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C | 7.44 |
CC(=O)NC1[NH2+]C(C)[C](c2ccc(Cl)c(S(=O)(=O)NCCO)c2)S1 | 7.44 |
C=C(C[Se-])C(=O)N1CCCC1C(=O)[O-] | 7.44 |
CS(=O)(=O)n1ccc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 | 7.44 |
CSC1C([NH3+])C(O)C(O)C1O | 7.44 |
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | 7.44 |
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O | 7.44 |
CC(C)(C)CC1[NH2+]C(C(N)=O)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | 7.44 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 7.44 |
NS(=O)(=O)c1ccc(-n2nncc2C2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)cc1 | 7.44 |
OC[N+]1CCC2(CC1)OCc1cc(Br)ccc1O2 | 7.44 |
CCCOc1ccc(S(=O)(=O)N2CC[N+](C)CC2)cc1-c1nc(CC)c(Cl)c(=O)[nH]1 | 7.44 |
O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1 | 7.44 |
O=C(NCC1([C]2NC(c3ccccc3)=CS2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 | 7.44 |
OCc1cn(CCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)nn1 | 7.44 |
COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 | 7.44 |
CC(C)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12 | 7.44 |
CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2 | 7.44 |
CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 7.44 |
Cc1nc(Nc2[nH]nc3c2CN(C(=O)NC(C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 7.44 |
COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)cc1 | 7.44 |
O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | 7.45 |
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C | 7.45 |
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C | 7.45 |
CCCCC(CN(O)C=O)C(=O)C(NC(=O)Nc1ccccc1F)C(C)C | 7.45 |
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O | 7.45 |
O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O | 7.46 |
CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)C | 7.46 |
O=C(Cc1cccs1)NC(B(O)O)c1ccccc1 | 7.46 |
NC(=[NH2+])c1ccc2cccc(Nc3ncccn3)c2c1 | 7.46 |
O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)C[NH2+]C(CF)C2 | 7.46 |
N#Cc1cnn2c1N=C(Cl)C(Cc1ccccc1)C2=O | 7.46 |
CCC(C)C1NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)C(C)CC)CCC(=O)NCCCCC(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)CNC1=O | 7.46 |
O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 | 7.46 |
CSCCC1NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC1=O | 7.46 |
COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1 | 7.46 |
CC=COC1(C(=O)[O-])CC(O)C(O)C(C(COC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)OC)O1 | 7.46 |
COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1 | 7.46 |
CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)[NH+]1O | 7.46 |
Cc1nnc2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3Cl)nc1-2 | 7.46 |
Cc1[nH]nc(-c2nc3cc(C(C)C)ccc3[nH]2)c1C(=O)NC1CC[N+](C)CC1 | 7.46 |
CCCCCCCCCCC#CCOCc1ccc(CCC(=O)[O-])cc1 | 7.46 |
CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21 | 7.46 |
CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1 | 7.46 |
O=C([O-])CCCCC1SCC2NC(=O)NC21 | 7.46 |
O=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1ccccc1 | 7.46 |
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O | 7.46 |
C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2cccs2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)C | 7.46 |
COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2 | 7.46 |
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