smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | 8.7 |
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)([NH+]2CCN(c3ncccn3)CC2)C(=O)N1 | 8.7 |
c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1 | 8.7 |
CC(=O)C1N=[N+](c2cc(C)ccc2F)CC1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1 | 8.7 |
CC(=CS(=O)(=O)NC1CCN(C(C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1 | 8.7 |
[NH3+]C(Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)[O-] | 8.7 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | 8.7 |
COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C(C)C)cc1 | 8.7 |
Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC([NH+](C)C)C4)cc3)ncc2F)n1C(C)C | 8.7 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | 8.7 |
CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 8.7 |
CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(S(C)(=O)=O)CC3)nc1-2 | 8.7 |
CC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C | 8.7 |
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O | 8.7 |
Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C | 8.7 |
O=C1C2C(C(=O)N1CCC[N+]1(CCO)CCCC1)C(c1cc(-c3ccc(Cl)s3)on1)[NH+]1CCCC21 | 8.7 |
C[NH+](C)C1CCc2cc(N3CCC(NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 | 8.7 |
O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(C2CCC[NH2+]2)cc1F | 8.7 |
C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4ccc5c(C(N)=O)nn(CCO)c5c4n3)c2)CC1 | 8.7 |
CC(C)Oc1ccc2c(c1)c1c3c(c4cc(F)c[n+]5c4c1n2[Ru+7]512(N=C=S)[S+]4[CH]C[S+]1CC[S+]2CC4)C(=O)NC3=O | 8.7 |
Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 | 8.7 |
CC(Oc1cccc2nc(N)nc(N)c12)c1cccc(Cl)c1 | 8.7 |
[NH3+]CCc1c[nH]c2ccc(O)cc12 | 8.7 |
NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1 | 8.7 |
CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1 | 8.7 |
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc21 | 8.7 |
CC(C)CC(CC(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCC1NC(=O)C(CC(C)C)NC(=O)C1CCCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCC1NC(=O)C(C)NC(=O)C1C[NH2+]CC1[NH3+] | 8.7 |
CNc1nc2c(CC[NH2+]CC3CCCC3)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1 | 8.7 |
CCCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O | 8.7 |
Cn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(-c2nnc(C[NH3+])o2)c1)C(=O)NCC=N | 8.7 |
Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1 | 8.7 |
Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1 | 8.7 |
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 8.7 |
COc1ccc(C2=NNC(=O)C2=NNc2ccc(Cl)cc2)cc1OC | 8.7 |
O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)C(O)C(O)C(=O)N1CCCC1c1cccc(Cl)c1 | 8.7 |
COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2C | 8.7 |
Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2c(C)c(O)ccc2n1-c1ccccc1 | 8.7 |
C=CC1CC1(NC(=O)C1CC(Oc2nccc3ccc(Br)cc23)CN1C(=O)C(C)NC(=O)CC)C(=O)NS(=O)(=O)C1CC1 | 8.7 |
CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CC[NH2+]Cc1ccccc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1 | 8.7 |
NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCC[NH2+]C1 | 8.7 |
COC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CCC2=NO | 8.7 |
O=C(NC(COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O | 8.7 |
CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1 | 8.7 |
NS(=O)(=O)c1nc2ccccc2s1 | 8.7 |
Cc1ncc(CCC[N+](C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1N=C(S)C2 | 8.7 |
[NH3+]CCCCCC(C[SeH5])C(=O)[O-] | 8.7 |
CC(C)[NH+]1CCC(NS(=O)(=O)CCNC(=O)c2ccc(Cl)s2)CC1 | 8.7 |
NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1 | 8.7 |
CCOCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | 8.7 |
CCOCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | 8.7 |
CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C(C)C)CC1 | 8.7 |
Cc1nc(N)nc(-c2cc(C3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | 8.7 |
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC([NH3+])C3)c2c1Cl | 8.7 |
CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)NC4)nc(N3CCC([NH3+])C3)c2c1Cl | 8.7 |
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1 | 8.7 |
COc1cc(C(=O)NC2CC[NH+](C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 8.7 |
N#CC1CCCC1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12 | 8.7 |
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 | 8.7 |
CC(C)(C)c1cccc(C[NH2+]C2C[S+](O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1 | 8.7 |
CC1(C)OC(=O)N(C2CCC(c3cnc(N)c(-c4ncccn4)c3)CC2)C1c1ccccc1 | 8.7 |
C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | 8.7 |
N#CNC(Nc1ccncc1)=[NH+]CCCCCCOc1ccc(Cl)cc1 | 8.7 |
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 | 8.7 |
CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1 | 8.7 |
CCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1 | 8.7 |
CCCc1sc(-c2ccc(OCCO)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1 | 8.7 |
NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)C1 | 8.7 |
CC(C)(C)COc1ccc2c(c1)C1(COC(=[NH2+])N1)c1cc(-c3cncnc3)ccc1O2 | 8.7 |
Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)C=CC[N+](C)C)cc2n2cncc12 | 8.71 |
Cc1cc2c(cc1C(=O)CCC(=O)[O-])C(C(C)C)C(C)C2(C)C | 8.72 |
COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C(C)C)cc1 | 8.72 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-] | 8.72 |
C=NC1=NC2C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(CO)C2O1 | 8.72 |
NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1 | 8.72 |
N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 | 8.72 |
OC(CCCCCCc1ccccc1)c1nc(-c2ccccn2)co1 | 8.72 |
CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO | 8.72 |
NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1 | 8.72 |
C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-] | 8.72 |
Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 | 8.72 |
NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1 | 8.72 |
CC(C)(O)c1ccc2cc(-c3[nH]nc4ccsc34)[nH]c2c1 | 8.72 |
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 8.72 |
O=C1NCC2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | 8.72 |
COc1cc(C2Nc3ccc(C(N)=[NH2+])cc3C3c4ccccc4CC23)c(-c2ccc(C(=O)[O-])cc2)cc1O | 8.72 |
CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCC(C#N)CC1 | 8.72 |
COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1 | 8.72 |
C[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 8.73 |
CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O | 8.74 |
CCC(C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1 | 8.74 |
CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | 8.74 |
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])cn1 | 8.74 |
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C | 8.74 |
O=S(=O)(c1ccc2c(c1)C[NH2+]C(CF)C2)N1CCSCC1 | 8.74 |
COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1 | 8.74 |
O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | 8.74 |
O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O | 8.74 |
Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 | 8.74 |
COc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cc(C)n[nH]4)c4cccn4n3)CC2)c(F)c1 | 8.74 |
CC(=O)Nc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2 | 8.74 |
Subsets and Splits