smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCC[NH2+]C3)c21 | 8.4 |
CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)n1 | 8.4 |
COc1cc(N2CC[NH+](C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 | 8.4 |
COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C | 8.4 |
CNc1nc2c(CC[NH2+]CC3CCCCC3)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1 | 8.4 |
COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(C)(=O)=O)cc23)c1 | 8.4 |
C=CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)[O-])c(C)c1C | 8.4 |
Cc1cc2cc([NH+]=C(NC(=O)c3cccnc3)NC3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 8.4 |
N=Cc1nc(CCC[N+]2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1 | 8.4 |
Cc1cc(Nc2nccn3c(-c4cn[nH]c4)cnc23)sn1 | 8.4 |
O=C([O-])c1cc(F)c(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1 | 8.4 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 | 8.4 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1 | 8.4 |
O=C1NCC2(CC[NH2+]CC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21 | 8.4 |
Cc1ccc(C(=O)NC2C=C2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12 | 8.4 |
NS(=O)(=O)c1cc2ccccc2s1 | 8.4 |
CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSCC2C(=O)NCC(=O)NO)n1 | 8.4 |
COCCN1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O | 8.4 |
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)[O-])s3)CC2F)c(Cl)c1Cl | 8.4 |
O=C1CCC(=O)NC(CC2CCCCC2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=O)c2cnccn2)C(=O)NCCC(C(=O)[O-])N1 | 8.4 |
Cc1c[n+]2c(-c3cnn(CC(=O)Nc4cc[nH+]cc4F)c3)c[nH]c2c(Nc2cc(C[NH+]3CCCC(C)C3)ns2)n1 | 8.4 |
OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 | 8.4 |
N#Cc1ccc(-c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2)cc1 | 8.4 |
NC(=O)Nc1snc(SC2CCCCc3ccccc32)c1C(N)=O | 8.4 |
CC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)[O-] | 8.4 |
CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1 | 8.4 |
CC(CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br | 8.4 |
Cc1csc2c(Nc3cn(C)cn3)nc(NC(C)c3ncc(F)cn3)nc12 | 8.4 |
COc1ccc(F)cc1C(C)Oc1cc(-c2cnnn2C)cnc1N | 8.4 |
COc1ccc(Nc2ncc(C[N+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1 | 8.4 |
CC(C)CCCCCC=CC=CC(=O)NC(C(=O)NC1CC(O)CCNC(=O)CCC(C)NC1=O)C(C)O | 8.4 |
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1 | 8.4 |
CCNC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1 | 8.4 |
CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6nnsc56)cc34)cn2)CC1 | 8.4 |
COCC(Oc1cc(CC2C[S+](O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | 8.4 |
CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 8.4 |
CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1 | 8.4 |
COc1cc(Nc2nc3cccc(-c4cccc5nc[nH]c45)c3o2)cc(OC)c1OC | 8.4 |
[NH3+]C1CCCCC1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1 | 8.4 |
CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)C[NH+](C)C4)cc3N21 | 8.4 |
[NH2+]=C1NC2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3C=COCC3)cc12 | 8.4 |
O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CC[NH2+]CC2)cc1Cl | 8.4 |
COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C | 8.4 |
CCOC(=O)c1[nH]cc2c1N=C1CCCC(=O)C1C2c1ccc(Sc2nc3ccccc3[nH]2)o1 | 8.4 |
Oc1c(Br)c(Br)c(Br)c(Br)c1Br | 8.41 |
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1 | 8.41 |
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1 | 8.41 |
NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1 | 8.41 |
COC1C=CC(C)C2OC(O)(C(C)C(=O)OC(c3ccccc3)CCCCC1OC)C(OC)C(O)C2C | 8.41 |
CC12CCC(O)C=C1CCC1C2CCC2(C)C(O)CCC12 | 8.41 |
CCC1(c2cccc(O)c2)CCCC[NH+](CCCCCCCCC[NH3+])C1 | 8.41 |
CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C | 8.41 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 8.41 |
CC[N+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C | 8.41 |
CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 8.41 |
O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1 | 8.42 |
CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCc1nc2ccccc2[nH]1 | 8.42 |
NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1 | 8.42 |
CC(C)(C)c1cc(C(=O)[O-])ccc1OCC1CCC(C(=O)N2CCCC2C=N)[NH2+]1 | 8.42 |
Nc1ncnc2c(C[NH+]3CC(O)C(CO)C3)c[nH]c12 | 8.42 |
CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1 | 8.42 |
O=CN1CCN(c2nc(-c3ccccc3)ns2)CC1 | 8.42 |
O=C([O-])C(Cc1ccccc1)C(Cc1ccc2c(c1)OCO2)C(=O)[O-] | 8.43 |
COc1ccc(S(=O)(=O)NCC(O)C(Cc2ccccc2)[NH2+]Cc2cc(Cl)ccc2-n2cnnn2)cc1 | 8.43 |
O=C(Nc1ccc(Cl)cn1)C1C[NH+](CC(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F | 8.43 |
[NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2 | 8.43 |
CCCCCC=CCCC=CCCCCC(O)CCCC(=O)[O-] | 8.43 |
CC1=CCN(Cc2[nH]nc3ncccc23)C(=O)C1Oc1cc(Cl)cc(C#N)c1 | 8.43 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.43 |
CC(=O)Nc1cc(-c2sc(C3CC[NH+](C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1 | 8.43 |
Oc1ccc(F)cc1Nc1nc(-c2ccncc2)cs1 | 8.43 |
NC(=[NH2+])N1CCCC(C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3c2)C1 | 8.44 |
CCC1CC(C)C2(NC1=O)OC(CC(O)C(C)CCC=CC=C(C)C1CC=CC=CC(O)C(C)C(O)C(CCC(C)=O)C(=O)NC(C(C)C)C(=O)NC(Cc3cccc(O)c3)C(=O)N3CCCC([NH2+]3)C(=O)O1)C(C)C(O)C2C | 8.44 |
NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1 | 8.44 |
CC(=O)NC1C[NH2+]C(CO)C(O)C1O | 8.44 |
CNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccsc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C | 8.44 |
CC(CCN1CC=C(c2ccccc2)CC1=O)(C(=O)NO)S(C)(=O)=O | 8.44 |
CCOc1cc2c(-c3ccc(C)c(S(N)(=O)=O)c3)[nH]nc2cc1-c1cnn(C)c1 | 8.44 |
CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 | 8.44 |
CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)[O-] | 8.45 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C[NH3+])C(=O)N1CC=CC1C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-] | 8.46 |
CC(C)CC(C(=O)NCC(O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1 | 8.46 |
CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CC=CCNC(=O)CC=CCNC(=O)CCCCC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(C)=O)C(=O)N1CCCC1C(N)=O | 8.46 |
N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC([NH2+]Cc3cncn3C2)C1=O | 8.46 |
Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1 | 8.46 |
COc1ccccc1Nc1nc(C=N)nc2c1ncn2C1CCCC1 | 8.46 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)[NH2+]CC(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C(C)C)C(N)=O | 8.46 |
COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1 | 8.46 |
CCC(C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1 | 8.46 |
CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)COc2c(F)cccc2F)C1C(=O)NC1c2ccccc2CC1O | 8.46 |
O=C(C(O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1 | 8.46 |
CC=C(C)C(=O)OC1CC2C(C1C)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCC)CC2(C)OC(C)=O | 8.46 |
CC(CC(C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1 | 8.46 |
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1 | 8.46 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CC3CC3[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1 | 8.46 |
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 8.47 |
CC1CC2C[NH+]1CCn1[nH]c3c(cccc3c1=O)C1Nc3c(cccc3O2)NC1=O | 8.47 |
CS(=O)(=O)c1cccc(-c2cc(N3CC([NH3+])C(c4cc(F)c(F)cc4F)C3)ncn2)c1 | 8.47 |
CCCC(CCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1 | 8.47 |
Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1 | 8.47 |
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