smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1 | 7.46 |
CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12 | 7.46 |
CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1 | 7.46 |
COc1ccc2cc(C(C)C(=O)[O-])ccc2c1 | 7.46 |
[NH2+]=c1[nH]c(=O)c2cc3nc(NCC[NH+]4CCOCC4)[nH]c3cc2[nH]1 | 7.46 |
[NH2+]=c1[nH]c(=O)c2cc3nc(NCC[NH+]4CCCCC4)[nH]c3cc2[nH]1 | 7.46 |
NC(=[NH2+])NCCSC(CC(=O)[O-])C(=O)[O-] | 7.47 |
NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 | 7.47 |
CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1 | 7.47 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-] | 7.47 |
CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC[NH+](C)C)cs4)cc3c21 | 7.47 |
COc1ccccc1-n1c(SCC(=O)Nc2ccc3nccnc3c2)nc2c(c1=O)CCCC2 | 7.47 |
CCN(C)C(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(C[N+]2CCCCC2)cc1)c1ccccc1 | 7.47 |
CC1C(=O)C=CC=C1C(=O)NC(CSc1ccccc1)C(O)C[N+]1CC2CCCCC2CC1C(=O)NC(C)(C)C | 7.47 |
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1 | 7.47 |
Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)O)cc4)c3c2)o1 | 7.47 |
O=C(NCC=CC1OC(n2cnc3cncnc32)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O | 7.47 |
CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C | 7.47 |
CC(C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)[N+](=O)C(N)=O | 7.47 |
[NH3+]CCCCCC(CS)C(=O)[O-] | 7.47 |
CC(=O)Nc1cn2cc(C=C3SC(=O)NC3=O)ccc2n1 | 7.47 |
CCC(C)C1NC(=O)C2CCCN2C(=O)C(C)n2nncc2C(C(C)CC)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)[O-])NC1=O | 7.47 |
COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1 | 7.48 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O | 7.48 |
CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | 7.48 |
CC(C)=CC[NH+]1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C | 7.48 |
CC(C)=CC[NH+]1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C | 7.48 |
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 7.48 |
NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12 | 7.48 |
CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C | 7.48 |
CC1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc3c[nH]c4ccccc34)NC1=O)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N2 | 7.48 |
CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F | 7.48 |
CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO | 7.48 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1 | 7.48 |
CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2 | 7.48 |
COc1ccc(CN=Nc2n[nH]c(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1 | 7.48 |
CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)[O-])c2c1CCCC2 | 7.48 |
CS(=O)(=O)N1CC[N+](Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1 | 7.48 |
NC(=O)c1cccc2c1C(=O)N(C1CC[NH2+]CC1)C2 | 7.48 |
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)[O-] | 7.48 |
[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-] | 7.48 |
C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-] | 7.48 |
Cc1c(Cl)ccc2c(C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12 | 7.48 |
C1=C(c2c[nH]c3ccccc23)CCN(c2ncnc3n[nH]cc23)C1 | 7.48 |
O=C(C1CC(n2cc(-c3ccc(F)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 | 7.48 |
Cn1c(=O)c(C(=O)NCC(=O)[O-])c(O)c2ccccc21 | 7.48 |
C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-] | 7.48 |
CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1 | 7.48 |
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 | 7.49 |
Cc1[nH]c2cccc[n+]2c1-c1ccnc(Nc2ccc(OCC(O)C[NH+](C)C)cc2)n1 | 7.49 |
CC(C)CC1NC(=O)C(C)NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(=O)O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC1=O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N2 | 7.49 |
CN(C)c1cccc(OCCCCc2cc[n+]3c4c2ccc2ccc[n+](c24)[Ru+7]324([n+]3ccccc3-c3cccc[n+]32)[n+]2ccccc2-c2cccc[n+]24)c1 | 7.49 |
CC(C)CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2ccccc21 | 7.49 |
CC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1 | 7.49 |
CC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1 | 7.49 |
CC(NC(=O)CCCCC([NH3+])C(=O)[O-])B(O)O | 7.49 |
Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl | 7.49 |
NC(=O)c1cccc(-c2ccc(C([NH3+])Cc3cc(F)ccc3F)cc2)c1 | 7.49 |
CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C | 7.49 |
O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1cccs1 | 7.49 |
O=C(CC1CCCC1)Nc1nc2cc(Cl)ccc2o1 | 7.49 |
Nc1cc(Cn2c(C(=O)[O-])c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)ccn1 | 7.49 |
COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(=[NH2+])N2)cc1C | 7.49 |
CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(c2ncccn2)C1 | 7.49 |
Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1 | 7.49 |
OCC1OC(n2cnc3c(Br)c(Br)c(Br)c(Br)c32)CC1O | 7.49 |
CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)(C(=O)[O-])OC1C(O)C(O)CO | 7.49 |
CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)[O-])cc1 | 7.49 |
Nc1ncnc2c1ncn2C1OC(C(=O)N2CC[NH+](CC(=O)Nc3cccc4c3CNC4=O)CC2)C(O)C1O | 7.49 |
CC(C)([NH3+])CNc1nc(-c2ccc3n[nH]cc3c2)nc2cnccc12 | 7.49 |
CCCCN(c1cccc(-c2ccc(SC)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)[O-])c2ccccc12 | 7.5 |
Cc1ccc(Nc2nc(NC3CCOCC3[NH3+])ncc2C(N)=O)cc1 | 7.5 |
COC(=O)NC(C(=O)N[N+](=Cc1ccc(-c2ccsc2)cc1)CCCC1(O)Cc2ccc(cc2)CCC=CNC(=O)C(C(C)C)NC1=O)C(C)(C)C | 7.5 |
COc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2 | 7.51 |
[NH3+]CC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 | 7.51 |
O=C(C[NH+]1CC(F)C(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F | 7.51 |
CCC(NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CC[N+](C)CC4)cc3)c2s1)c1ccccc1 | 7.51 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | 7.51 |
O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO | 7.51 |
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)[O-] | 7.51 |
Cc1ccccc1CCC(=O)NC(C(=O)NC(CCc1ccccc1)C(=O)NCc1ccccc1Cl)C(C)O | 7.51 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F | 7.51 |
CCC(CO)NC(=O)c1cccc(C(F)(F)F)c1Cl | 7.51 |
Cc1cc(N=c2[nH]n(-c3ccccc3)c(=O)c3ccccc23)n[nH]1 | 7.51 |
CNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12 | 7.51 |
Cc1cc(Nc2cc(N3CC[N+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 | 7.51 |
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1 | 7.51 |
[NH3+]C(CCNC(=O)N1CCn2c(ccc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F | 7.51 |
[NH3+]CCCC[NH2+]CCC[NH3+] | 7.51 |
O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1 | 7.52 |
CCC(C)C(NC(=O)C(C(C)C)C(O)C(=O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1 | 7.52 |
[NH3+]CCCC([NH3+])C(=O)[O-] | 7.52 |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(C)C)NC(=O)c1ccc(N)cc1 | 7.52 |
CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O | 7.52 |
CC(C)CC(CC(=O)NO)C(=O)NC1Cc2cn(c3ccccc23)CCCCCCNC1=O | 7.52 |
CC(C)CC1NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2cnc[nH]2)NC(=O)C([NH3+])CSSCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC1=O | 7.52 |
[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-] | 7.52 |
NC(=[NH2+])NCCCC(NC(=O)C1CCCC1)C(O)c1nc2ccccc2s1 | 7.52 |
CCSCCC([NH3+])C(O)C(=O)NC(C)c1cccc2ccccc12 | 7.52 |
NC(=O)c1cn(C(CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1 | 7.52 |
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