smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
O=C([O-])C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3ccccc3-5)CCCC2)cc1 | 7.7 |
Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOC(C(=O)Nc3ccccc3)C2)n1 | 7.7 |
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1 | 7.7 |
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-] | 7.7 |
CC1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1 | 7.7 |
CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 | 7.7 |
CC(C)(C)c1nc(-c2cnc3ccccc3c2)c(-c2ccncc2)[nH]1 | 7.7 |
C[NH+](C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1 | 7.7 |
c1ccc(-c2nc(-n3cnnc3)c3ccccc3n2)cc1 | 7.7 |
Oc1ccccc1-c1nc(Nc2ccccc2Cl)c2ccccc2n1 | 7.7 |
C[NH+]1CCN(c2ccc(N=C3CC(=O)N(c4ccc(Cl)cc4)N=C3c3nnc[nH]3)cc2)CC1 | 7.7 |
Nc1nonc1-c1nc2ccccc2n1CC1CC1 | 7.7 |
O=C(NO)C1C(c2ccccc2)C1c1ccc(-c2cnco2)cc1 | 7.7 |
COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C | 7.7 |
Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O | 7.7 |
Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)c2)cn1 | 7.7 |
CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 | 7.7 |
NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CC[NH3+])CC2)c1 | 7.7 |
COc1ccc(-c2nsc(C)c2C(=O)NC(=[NH2+])NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1 | 7.7 |
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-] | 7.7 |
NC(=O)CCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)[O-] | 7.7 |
N#CC(c1ccc(F)cc1)c1cccc(C(F)(F)F)n1 | 7.7 |
OCC1CC(O)CC[NH+]1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 | 7.7 |
[NH3+]CC1(c2cccc(Cl)c2)CCC(N2CCCCC2=O)CC1 | 7.7 |
CCC[NH+](Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1 | 7.7 |
COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1C[NH+](C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 | 7.7 |
COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1OC | 7.7 |
Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2 | 7.7 |
O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1 | 7.7 |
O=C([O-])C(S)=Cc1c(Cl)ccc(Cl)c1Cl | 7.7 |
COc1ccc(S(=O)(=O)NCC(=O)NO)cc1 | 7.71 |
CCn1c(-c2nonc2N)nc2cnc(Br)cc21 | 7.71 |
CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO | 7.71 |
O=S1(=O)N(Cc2ccccc2)C(COc2ccccc2)C(O)C(O)C(COc2ccccc2)N1Cc1ccccc1 | 7.72 |
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1 | 7.72 |
O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1 | 7.72 |
NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C[NH3+])cc1 | 7.72 |
COc1cc(C(F)(F)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC | 7.72 |
OCC1C[NH2+]CC(O)C1O | 7.72 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | 7.72 |
Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCC[NH+]2CCCCC2)cc1 | 7.72 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCN(C=N)C1 | 7.72 |
Cc1cc(N=Nc2cc(S(=O)(=O)[O-])c(C)cc2C)c(N)cc1O | 7.72 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C | 7.72 |
CCCCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 7.72 |
O=C(Nc1ccccc1)Nc1ccccc1 | 7.72 |
CS(=O)(=O)c1ccc(-c2noc(C(CC3CC3)C([NH3+])C(=O)N3CCC(F)C3)n2)c(F)c1 | 7.72 |
CC(COC(=O)Cc1ccc(O)c(O)c1)(C(Nc1c(C=O)cc2ccccn12)C(=O)[O-])[SH+](=O)[O-].CC=CC1CCCCC1.OCC1OC(OC2C(CO)OC(OCCCCCCC3CCCCC3)C(O)C2O)C(O)C(O)C1O | 7.72 |
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1 | 7.72 |
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C | 7.72 |
COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)[O-] | 7.72 |
CSCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1 | 7.72 |
CC12CC34C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)[O-])c5O)C3C(CC1C4)O2 | 7.72 |
CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 | 7.72 |
C=C(CCC12OC(C(=O)[O-])C(O)(C(=O)[O-])C(C(=O)[O-])(O1)C(OC(=O)C=CC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1 | 7.72 |
O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1 | 7.72 |
COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)CCC=C(C)C | 7.72 |
CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 | 7.72 |
CCCCCCCC=CC=CC(=O)NC(C(=O)NC1CC(O)CCNC(=O)CCC(C)NC1=O)C(C)O | 7.72 |
CC(NC(=O)C[NH+]1CCc2cccc3c2C1C[NH2+]C3O)C(=O)N1CCC(c2ccc(F)cc2)CC1 | 7.72 |
CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O | 7.72 |
O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1 | 7.72 |
N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)CC(C(F)(F)F)OC(=[NH2+])N3)c2)nc1 | 7.72 |
COc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1 | 7.72 |
CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1 | 7.72 |
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | 7.73 |
NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccccc2)cc1 | 7.73 |
COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1 | 7.74 |
COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2C(=O)NO)cc1 | 7.74 |
CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c1=O | 7.74 |
O=C1C(NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1 | 7.74 |
C[NH+](CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1 | 7.74 |
COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C | 7.74 |
[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-] | 7.74 |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(C)C)NC(=O)c1cccc(N)c1 | 7.74 |
NC(=[NH2+])c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1 | 7.74 |
CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1 | 7.74 |
CCCCOc1ccc(C(C)[NH2+]CCC[NH2+]CCC(c2ccccc2)c2ccccc2)cc1OCCCC | 7.74 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)[O-] | 7.74 |
CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-] | 7.74 |
CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1 | 7.74 |
CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-] | 7.74 |
CNC(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1 | 7.74 |
O=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 | 7.74 |
[NH3+]C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F | 7.74 |
Cc1cccc(-c2c[nH]nn2)c1 | 7.74 |
COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl | 7.74 |
COc1ccc2c(nc(NC(=O)c3cccnc3)n3ccnc23)c1OC | 7.74 |
O=NC(=O)CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 7.74 |
[NH3+]C(COc1cncc(-c2ccc3n[nH]cc3c2)c1)Cc1c[nH]c2ccccc12 | 7.74 |
Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CC[NH2+]CC2)cc1 | 7.74 |
COc1cccc(OC)c1-c1cc2cnc(N)nc2nc1N | 7.74 |
CC(NC(=O)C(CC(=O)NO)Cc1ccccc1)C(=O)O | 7.74 |
CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21 | 7.74 |
CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C | 7.74 |
NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1 | 7.74 |
Cc1ccc(-c2c(C[NH3+])c(CC(C)C)nc(C)c2C(=O)[O-])cc1 | 7.74 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C#N)ccc21 | 7.74 |
CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1 | 7.74 |
COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1 | 7.74 |
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