smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12 | 7.96 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C | 7.96 |
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | 7.96 |
CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1 | 7.96 |
COCc1cc(O)cc2c1OC(c1ccc(O)cc1)C1CCCC21 | 7.96 |
CC(CS)C(=O)N1CCCC1C(=O)[O-] | 7.96 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 7.96 |
Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CCCC[NH3+])C(O)C1O | 7.96 |
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)nn23)c1 | 7.96 |
CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)[O-])c4)n3)c2c1 | 7.96 |
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 | 7.96 |
CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O | 7.96 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 7.96 |
CC(Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1 | 7.96 |
C=CCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-] | 7.96 |
NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 | 7.96 |
O=C1N=CCc2cc(NC(=O)C3C[NH2+]CC3c3ccc(Cl)cc3)c(Cl)cc21 | 7.96 |
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)n1 | 7.96 |
CNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(F)C1O | 7.96 |
OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 | 7.96 |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1c2ccccc2CC1O | 7.96 |
CC(F)(F)CNC(=O)n1cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2c1 | 7.96 |
CCCC(Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1 | 7.96 |
COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1 | 7.96 |
O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 | 7.96 |
COc1cc(C)c2nc3[nH]nc(C)c3c(N3CC[NH2+]CC3)c2c1 | 7.96 |
CCC(O)(CC)c1cc(OCC[N+]2CCOCC2)c2cc(-c3[nH]nc4ccsc34)[nH]c2c1 | 7.96 |
COCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21 | 7.96 |
CC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 | 7.96 |
Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1 | 7.96 |
CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1 | 7.96 |
CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(Oc2ccccc2)C1 | 7.96 |
CCCCCCCC(=O)OC1C(OC(=O)C(C)CC)C(C)C2C1C(C)(OC(C)=O)CC(OC(O)CCC)C1(OC(O)CCC)C2OC(O)C1(C)O | 7.96 |
O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(-c3nnn[nH]3)cc2)cc1O | 7.96 |
O=c1[nH]c(-c2ccc(-c3nn[nH]n3)cc2)c(-c2ccc(F)cc2)cc1O | 7.96 |
Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O | 7.96 |
O=C([O-])CCC(NC(=O)NC(CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCO)C(=O)[O-])C(=O)[O-] | 7.96 |
CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F | 7.96 |
NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)CC1 | 7.96 |
Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 7.96 |
CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-] | 7.97 |
C=NC(=O)OC1CCC(C)(O)C(C2(C)OC2CC=C(C)C)C1OC | 7.97 |
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1 | 7.98 |
CC(NC(=O)C([NH3+])C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)[O-] | 7.99 |
CCC(C)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 7.99 |
CC(=O)Nc1ccc(N2C(=O)C3C4CCC(NC(=O)OCC(=O)[O-])(CC4)C3C2=O)cc1 | 8 |
CNC(=O)C(F)(F)C(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C | 8 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[NH2+]C(O)c1csc(C(CC(C)C)NC(=O)OCc2ccccc2)n1 | 8 |
NC(=[NH2+])NCCCC(NC(=O)C1CCC2CCC([NH3+])(Cc3ccccc3)C(=O)N21)C(O)c1nc2ccccc2s1 | 8 |
O=C([O-])C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 8 |
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)c1ccccc1 | 8 |
O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | 8 |
CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C | 8 |
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(O)C(O)C1O | 8 |
CC(=O)N1CC(O)CC1C(O)[NH2+]C(CCCNC(N)=[NH2+])C(O)c1nc2ccccc2s1 | 8 |
COC(=O)c1cc(CC(NC(C)=O)C(=O)NC2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)[O-])C(=O)[O-] | 8 |
[NH3+]C(CCC(=O)NC(CSC(=O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] | 8 |
COC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 8 |
COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 | 8 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 8 |
CC(C)CC(NC(=O)C(O)COS(=O)(=O)O)C(=O)NC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC2CCC(O)N(C2=O)C(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C | 8 |
CS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(S(C)(=O)=O)cc2Cl)cc1Cl | 8 |
CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-] | 8 |
C[NH+](C)CCCn1cc(C2C(=O)NC(=O)C2c2c[nH]c3ccccc23)c2ccccc21 | 8 |
COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1 | 8 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 8 |
CCCCNC(=O)C(NC(=O)C1CC(=O)CC1C(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O)C(C)C | 8 |
NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(C4CC4)C3C3CCC[NH+]32)cc1 | 8 |
O=C([O-])c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2 | 8 |
COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 | 8 |
CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O | 8 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C | 8 |
CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1 | 8 |
Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 | 8 |
CCc1cnn2c(NCc3cnc(N)nc3)cc(-c3c(F)cccc3F)nc12 | 8 |
NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3C(=O)[O-])cc12 | 8 |
O=C(C[NH+]1CC(O)C(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F | 8 |
O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)c1ccc(F)cc1 | 8 |
Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1 | 8 |
NS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | 8 |
CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCC(=O)[O-])C(N)=O | 8 |
CC(=O)NC1C(O)OC(CO)C(O)C1O | 8 |
CC#CCOc1ccc(S(=O)(=O)CCCS)cc1 | 8 |
CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+] | 8 |
CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(O)c2cccn21 | 8 |
CC(C)(C)CCN1C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C(O)C2CCC[NH+]21 | 8 |
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O | 8 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 8 |
CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1 | 8 |
CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1 | 8 |
Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1 | 8 |
O=C1N=CN2NC(Sc3ccc(F)cc3F)=CC=C2C1c1c(Cl)cccc1Cl | 8 |
O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl | 8 |
C[NH2+]C(C)Cc1ccccc1 | 8 |
[NH3+]C(CCC(=O)NC(CSC1(SCCCCCCO)C=CC([N+](=O)[O-])c2nonc21)C(=O)NCC(=O)[O-])C(=O)[O-] | 8 |
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 8 |
NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O | 8 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 8 |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O | 8 |
Cc1ccccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O | 8 |
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