smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 | 9 |
[NH3+]C(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F | 9 |
COc1ccc2c(-c3c(C)n(Cc4cc(OC(C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1 | 9 |
[NH3+]CCCc1cc2c(C3=CC(=O)CC=C3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12 | 9 |
COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 | 9 |
C[NH+]1CCN(c2ccc(Cc3cc4cnc(C=N)nc4n3C3CCCCC3)cc2)CC1 | 9 |
O=C([O-])C=Cc1cccc(C(NC(=O)Cc2cccs2)B(O)O)c1 | 9 |
CC#CCn1c(N2CCCC([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 9 |
COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1 | 9 |
CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CC[N+](C)CC4)c4ncnc(N)c34)cc2s1 | 9 |
CC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C | 9 |
CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 9 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 9 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 9 |
CCC(C)C(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)[O-] | 9 |
NS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1 | 9 |
COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1-c1cccc([N+](=O)[O-])c1 | 9 |
COc1c(C)cc(C(=CCCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC | 9 |
COC1C=CC(C)C2OC(O)(C(C)C(=O)OC(c3ccccc3)CCCCC1OC)C(OC)C(O)C2C | 9 |
C[NH+](C)Cc1nc2c(sc3ccc(C=CC4CC4)cc32)c(=O)[nH]1 | 9 |
O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1 | 9 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 9 |
CCNC(=O)C1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O | 9 |
[NH3+]Cc1nc(NC2CCCCC2)nc(N2CC[NH2+]CC2)n1 | 9 |
O=C([O-])CC(O)(CC(=O)NCCCC(NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-] | 9 |
O=C([O-])CC(O)(CC(=O)NCCCC(NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-] | 9 |
O=C[Ru+9]12345(C6=C1C2C3=C64)n1c2ccc(O)cc2c2c3c(c4ccc[n+]5c4c21)C(=O)NC3=O | 9 |
Cc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O | 9 |
CCCc1cc(-c2cc(C(=O)N(CC[N+](C)C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C=N)n1 | 9 |
NC(=O)c1nnc(NC2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc12 | 9 |
[NH3+]C1CCC(Nc2cc(Br)cc3cc(C(=O)[O-])oc23)CC1 | 9 |
CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12 | 9 |
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)[O-] | 9 |
COc1cc2nccc(Oc3ccc(NC(=O)C4C(=O)N(c5ccccc5)[N+](C)=C4C)cc3F)c2cc1OC | 9 |
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1 | 9 |
CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21 | 9 |
COc1cc(C)c2nc3n[nH]c(C)c3c(C[NH+]3CCOCC3)c2c1 | 9 |
CSCCC([NH2+]CC(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] | 9 |
CC[NH+](CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 | 9 |
COCCOc1cnc2ccc(C(C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1 | 9 |
N=CC1(NC(=O)C2CCCCC2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1 | 9 |
COc1ncc(Nc2ncc(C(C)[N+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F | 9 |
CCc1[nH]c2nc(Oc3cncnc3)nc(N3CC4C([NH3+])C4C3)c2c1Cl | 9 |
CCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CCC([NH3+])C3)c2c1Cl | 9 |
CCC(CC)(NC(=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1 | 9 |
CCC(CC)(NC(=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1 | 9 |
COc1cccc(N2CC3C(=O)N(C)C(=[NH2+])NC3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1 | 9 |
COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CC[NH2+]CC3)cs1)C2 | 9 |
O=c1c2cc(CS(=O)(=O)NCc3ccccn3)ccc2ccc2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12 | 9 |
O=C(NC1CCCCCCCC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1 | 9 |
O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCC[NH+]4CCOCC4)cc2C3=O)ccc1F)c1ccccc1 | 9 |
COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | 9 |
COc1c(-c2cc3ccc(NS(C)(=O)=O)cc3c(=O)o2)cc(C2=CCC=NC2=O)cc1C(C)(C)C | 9 |
O=C(NC(CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1 | 9 |
COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1OC | 9 |
Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O | 9 |
Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O | 9 |
CC1(F)CCCC1Nc1c(C(N)=O)cnn2cccc12 | 9 |
CC1COCC(C)[N+]1=C1CC(=O)N2CCC(C(F)(F)F)N(Cc3ccc(Cl)s3)C2=[NH+]1 | 9 |
O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CC[NH2+]C4)c3)c2)c1)Nc1ccccc1Cl | 9 |
CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(C)C)C(=O)NC(C(=O)[O-])C(C)C | 9 |
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])s1 | 9.01 |
CC(=O)NC(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C | 9.01 |
OC(O)CC1CC(I)C(OC2C=C(I)C(O)CC2)C(I)C1 | 9.01 |
CCNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1 | 9.01 |
CC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 9.01 |
CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-] | 9.03 |
Cn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(N3CC[N+](C)CC3)ccnc21 | 9.03 |
C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 | 9.03 |
Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])C(=O)N(CC(=O)N(C)C)C2 | 9.03 |
C[NH+](C)CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 | 9.03 |
CC(C)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC(C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1 | 9.04 |
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1 | 9.04 |
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | 9.04 |
O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1 | 9.04 |
O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1 | 9.04 |
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2C[NH3+])c(F)c1 | 9.04 |
O=C([O-])c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12 | 9.04 |
COc1ccc(S(=O)(=O)N(CC2CCC(=O)N2)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3CCOC3C2)cc1 | 9.04 |
CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 | 9.04 |
CCC(C)C(NC(=O)C(OCC1=CCC=CC1)C(O)C(O)C(OCc1ccccc1)C(=O)NC(C(=O)NC)C(C)CC)C(=O)NC | 9.05 |
COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)C(C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1 | 9.05 |
CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O | 9.05 |
Cn1cncc1C(OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 | 9.05 |
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C | 9.05 |
N#Cc1ccc(Cn2cncc2C[NH+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1 | 9.05 |
CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O | 9.05 |
CC1OC(n2cc(I)c3c(N)ncnc32)C(O)C1O | 9.05 |
CCCCNC(=O)C(C)CC(O)C([NH3+])CC(CNC(=O)c1ccccc1OCCCOC)C(C)C | 9.05 |
CC12CCC3c4ccc(O)cc4CCC3C1CC(Cc1cccc(C(N)=O)c1)C2O | 9.05 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 9.05 |
COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O | 9.05 |
CC[N+]1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 | 9.05 |
CCC(CC(O)C([NH3+])C[NH+]1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2 | 9.05 |
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCC[NH2+]2)C1 | 9.05 |
CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1 | 9.05 |
CC(C)(C)OC(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)C1 | 9.05 |
Nc1ncnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12 | 9.05 |
CCC(CC)OC1CC(C(=O)[O-])=CC([NH3+])C1NC(C)=O | 9.05 |
CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O | 9.06 |
Subsets and Splits