smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
NC(=O)c1cnc(NC2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc12 | 8.52 |
CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CCC2[NH2+]O | 8.52 |
c1cc(-c2nn(C3CC[NH2+]CC3)cc2-c2ccc3c(c2)Cc2cn[nH]c2-3)ccn1 | 8.52 |
Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1 | 8.52 |
CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 8.52 |
CC(=O)NC1C([NH2+]OC(=O)Nc2ccccc2)OC(CO)C(O)C1O | 8.52 |
COc1ccccc1N1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O | 8.52 |
COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1 | 8.52 |
O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 8.52 |
[NH3+]CCCC[NH3+] | 8.52 |
CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)[O-] | 8.52 |
COc1ccc2c(c1C[N+]1CC[NH2+]CC1)OC(=Cc1[nH]nc3ccccc13)C2=O | 8.52 |
CC(C)CCN(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1 | 8.52 |
COC1CN(c2nc(-c3ncnn3C)c(C(=O)[O-])s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Br | 8.52 |
N#[N+2]=NC1CC(C(=O)N2CCCC2C=N)N(C(=O)CCCc2ccccc2)C1 | 8.52 |
Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1 | 8.52 |
CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N1CCCC([NH3+])C1 | 8.52 |
O=C(Nc1[nH]nc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc12)c1ccco1 | 8.52 |
O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)c(Cl)c1 | 8.52 |
COC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(C[NH+]4CCCCC4)cc32)CC1 | 8.52 |
COCCCCC1(CNC(=O)C2C[NH2+]CC(NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21 | 8.52 |
[NH3+]C1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | 8.52 |
CN1C(=[NH2+])NC2(c3cc(-c4cccc(C#N)c4)cs3)CN(C(=O)c3ccccc3)CC2C1=O | 8.52 |
COc1cccnc1N1CC2C(=O)N(C)C(=[NH2+])NC2(c2cc(-c3cccc(C#N)c3)cs2)C1 | 8.52 |
N#CC=Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2ccc(=O)[nH]c2=O)c1 | 8.52 |
O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2ncc3ccccc32)n1 | 8.52 |
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(O)CC3)n2)CC1 | 8.52 |
C=CC1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)N[NH+]4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O | 8.52 |
CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 | 8.52 |
Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1 | 8.52 |
CC1Oc2ccc(C[NH+]3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O | 8.52 |
Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1 | 8.52 |
Cc1cn(-c2cc(F)c(C(N)=O)c(NC3CCOC3)c2)c2c1C(=O)CC(C)(C)C2 | 8.52 |
NC(=[NH2+])c1cccc(COc2cc(OCc3cccc(C(N)=[NH2+])c3)cc(C(=O)NC3CCC([NH3+])CC3)c2)c1 | 8.52 |
O=C([O-])C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F | 8.52 |
CC(O)CC1OCC(C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C1=O | 8.52 |
O=c1cc(N2CCOCC2)[nH+]c2n1CCC(C(F)(F)F)N2CC(O)c1ccccc1 | 8.52 |
COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC | 8.52 |
O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 8.53 |
CCCCCC(S)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-] | 8.54 |
CCCOCCn1c(=O)c(=NCC[NH+]2CCOCC2)[nH]c2ccc(-c3ccc(OC)nc3)nc21 | 8.54 |
CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 8.54 |
CC(C)([NH3+])c1cc(NC(=O)C2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1 | 8.54 |
CCCc1nc(C)c2c(C)nc3cc(OCc4ccc5ccccc5n4)ccc3n12 | 8.54 |
CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1 | 8.54 |
[NH3+]C1CCCCC1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1 | 8.54 |
CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O | 8.55 |
CC[NH+]1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14 | 8.55 |
Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1 | 8.55 |
O=C(CC1CCC(O)C2C(O)C(O)C[NH+]12)c1ccccc1 | 8.55 |
COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(C[NH+]5CC[NH+](C)CC5)cc4)ccc3C)n2)cc1 | 8.55 |
CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1 | 8.55 |
CSCCC([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O | 8.55 |
CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21 | 8.55 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.56 |
CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 | 8.57 |
CSCC1[NH2+]C(c2c[nH]c3c(=O)[nH]cnc23)C(O)C1O | 8.57 |
N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12 | 8.57 |
C[NH+]1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1 | 8.57 |
Oc1ccc(C2Oc3ccc(O)cc3C3CCCC32)cc1 | 8.57 |
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C | 8.57 |
[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)NC1CCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O | 8.57 |
[NH3+]C1CCCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O.[NH3+]CCCCC(NC(=O)C([NH3+])CO)C(=O)NCC=O | 8.57 |
Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 8.57 |
Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1 | 8.57 |
Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 | 8.57 |
Cc1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1 | 8.57 |
CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1 | 8.57 |
COc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC | 8.57 |
C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCO)CC1O | 8.57 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1 | 8.57 |
[NH2+]=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1 | 8.57 |
COCCN(CC1CCC[NH+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 | 8.57 |
CC(C)C(=O)CN1C2=[N+]=C(N3CCOCC3C)CC(=O)N2CCC1C(F)(F)F | 8.57 |
CC1OC(c2cccc(O)c2O)[NH2+]C1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)C1[NH2+]C(c2cccc(O)c2O)OC1C | 8.58 |
COCC1OC(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)C(NC(C)=O)C(O)C1O | 8.59 |
O=c1ncc2c(-c3ccc(F)cc3F)cc(N3CC[NH2+]CC3)cc2n1-c1c(Cl)cccc1Cl | 8.59 |
CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C1CC[NH2+]CC1 | 8.59 |
CNc1nccc(-c2ccc(C(=O)NC(C[NH3+])Cc3ccc(Cl)cc3Cl)s2)n1 | 8.59 |
[NH3+]C(CC(=O)N1CCCNC(=O)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F | 8.59 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1 | 8.59 |
[NH3+]C(CC1=C2C(=O)NOC2CCC=C1)C(=O)[O-] | 8.59 |
CCCCCCCCOS(N)(=O)=O | 8.59 |
CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1 | 8.59 |
CCOc1ccc2cc(-c3nn(CC4CC[NH+](C)CC4)c4ncnc(N)c34)ccc2c1 | 8.59 |
CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1 | 8.59 |
O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1 | 8.6 |
O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1 | 8.6 |
Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1 | 8.6 |
CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC1=O | 8.6 |
CC(O)(COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 8.6 |
O=C(C=Cc1ccc(Sc2ccccc2OCc2cccnc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1 | 8.6 |
C[NH+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[O-] | 8.6 |
CC(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2CCCC(C(C)(C)N3CCCCC3=O)C2)c1 | 8.6 |
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1ccc(C(=O)[O-])cn1)CC2c1ccc(C#N)cc1 | 8.6 |
NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cccc2ccccc12)C(=O)NC1CSSCC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)N2CCCC2C(=O)[O-])NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC1=O | 8.6 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 8.6 |
CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1 | 8.6 |
COc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1 | 8.6 |
NC(=O)C(CCC(=O)[O-])NC(=O)c1ccc(-c2cc(-c3ccccc3)cs2)cc1 | 8.6 |
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