smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 7.57 |
CCc1cccc(CC)c1NC(=O)n1cc2c(c1)C(NC(=O)c1ccc(N3CC[NH+](C)CC3)cc1)[NH2+]N2 | 7.57 |
CC(NC(=O)c1cc(COC(=O)C(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | 7.57 |
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C | 7.57 |
CC1([NH3+])Cc2cccc(c2)CCC(c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O | 7.57 |
CC(C)(C)c1ccc(CC2([NH3+])CCN(c3ncnc4[nH]ccc34)CC2)cc1 | 7.57 |
CC([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc34)o2)c1 | 7.57 |
CC(C)n1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)[O-] | 7.57 |
O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1cccc(OCCF)c1 | 7.57 |
OB(O)c1cc2ccccc2s1 | 7.57 |
COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1 | 7.57 |
O=C([O-])Cc1cccc(OCCC[NH+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 7.57 |
OB(O)c1cc2ccccc2s1 | 7.57 |
CCCC1CN(Cc2ccc(CN3C(=[NH2+])NC(CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1 | 7.57 |
CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CO)cc2)n1 | 7.57 |
O=C1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 | 7.57 |
O=C(CCc1ccc2ccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc3c(=O)c2c1)NCc1ccccn1 | 7.57 |
COc1cc2c(NC3CC[N+](C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCC[N+]1CCCC1 | 7.57 |
CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 | 7.57 |
CCNC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)OCC)C1 | 7.57 |
C[NH+]1CC[NH+](Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1 | 7.57 |
[NH3+]CCCNC(=O)c1n[nH]c2c1ccc1n[nH]c(Nc3cccc(F)c3)c12 | 7.57 |
CCCCCCCCCCCCCCCCCC(=O)[O-] | 7.57 |
CC=CCC(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 | 7.57 |
COc1cc(-c2cn(CC(=O)Nc3cc(C4C=C4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1 | 7.57 |
CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC | 7.58 |
CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 7.58 |
[NH2+]=C1NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 | 7.58 |
CC(C)(C)OC(=O)NC(C=O)C1CCCCC1 | 7.59 |
COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O | 7.59 |
CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C([NH3+])CC(C)C(=O)Nc2ccc(F)cc2)c1 | 7.59 |
CCCCCCCCCCCCCCCCCCCC(=O)[O-] | 7.59 |
CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)CNC(=O)c1ccccc1OCCCOC | 7.59 |
CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc1c32 | 7.59 |
COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1 | 7.59 |
O=C([O-])c1ccc(B(O)O)cc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1 | 7.59 |
CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O | 7.59 |
CC(C)Oc1ccc2c(ccc3c2c2c(c4c5ccccc5n(CCO)c34)C=NC2=O)c1 | 7.59 |
CC(Nc1nc(N)nc(-c2ccc(CC([NH3+])C(=O)[O-])cc2)n1)c1ccc2ccccc2c1 | 7.59 |
CN1C(=[NH2+])NC(=O)C1=Cc1cc(Br)c(O)c(Br)c1 | 7.59 |
Cc1nc(N)c2cccc(C(=O)Nc3ccn[nH]3)c2n1 | 7.59 |
CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1 | 7.59 |
O=S(=O)(NO)c1ccccc1 | 7.59 |
COc1ccccc1Nc1cc2[nH]c(-c3cnco3)cc2cn1 | 7.59 |
OCC1C[NH2+]CC(O)C1O | 7.59 |
CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3ncn4c3CCCC4)nc12 | 7.59 |
CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+](O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O | 7.59 |
CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | 7.59 |
CN1C(=[NH2+])NC2(C1=O)c1cc(-c3cccnc3F)ccc1OC1(C)CCCOC12 | 7.59 |
COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2C=CCCC2)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC | 7.59 |
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1 | 7.6 |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)O | 7.6 |
Cc1cccc2c1cc(C(=O)NCc1cc(Cl)cc(Cl)c1)n2Cc1cccc(C(N)=[NH2+])c1 | 7.6 |
Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CS)C(O)C1O | 7.6 |
[NH3+]CC1CCCN1C(=O)C([NH3+])Cc1ccc(I)cc1 | 7.6 |
CCC(C)C(NC(=O)C(CS)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-] | 7.6 |
COc1ccc(C2(C#N)CCC(C(=O)[O-])CC2)cc1OC1CCCC1 | 7.6 |
CC(C)CC(NC(=O)C1CC(=O)NCCCCCCOC(=O)NC(C(C)C)C(=O)N1)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | 7.6 |
CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1 | 7.6 |
CCCOC(=O)NC(CCC1CC[NH2+]C1)C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 7.6 |
C=CCOC(=O)NC(CCC1CC[NH2+]C1)C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 7.6 |
CCCC(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)CCc1cccc(c1)OCCO2)C(O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1 | 7.6 |
N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1 | 7.6 |
COc1cc2ncnc(N3CCc4cccc(S(=O)(=O)N5CC[NH+](C)CC5)c4C3)c2cc1OC | 7.6 |
CC1c2nc(C(F)(F)F)nn2CCN1C(=O)CC([NH3+])Cc1cc(F)c(F)cc1F | 7.6 |
Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)[O-])cc21 | 7.6 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 7.6 |
CC(C)CC(NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] | 7.6 |
CNC(=O)N(c1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)c1)C1CCCCC1 | 7.6 |
CCC(C)C(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 7.6 |
CC(C)CC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-] | 7.6 |
CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21 | 7.6 |
O=C([O-])CCC[NH+]1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1 | 7.6 |
COc1cc(NC(=O)c2cccc(N3CC([NH2+]C(O)Nc4ccccc4)C[NH2+]3)c2)cc(OC)c1OC | 7.6 |
CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CC[NH2+]Cc3ccccc3)c2[nH]1 | 7.6 |
Cc1cccc(-c2nc(Nc3ccc4n[nH]cc4c3)c3ccccc3n2)n1 | 7.6 |
Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1 | 7.6 |
CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CCC([NH+](C)C)C3)c2F)c1 | 7.6 |
CCC1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1 | 7.6 |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2C=C2)cn1 | 7.6 |
CC(C)CC(NC(=O)C1CSSCC2NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)[O-])NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(CCCC[NH3+])NC2=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(N)=O | 7.6 |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | 7.6 |
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C=Cn4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1 | 7.6 |
CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-] | 7.6 |
NC(=[NH2+])c1cccc(CC(NC(=O)NC2C3CC4CC(C3)CC2C4)C(=O)NCCc2ccccc2)c1 | 7.6 |
CCCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(C)C1O | 7.6 |
O=C([O-])c1ccc(CS(=O)(=O)NCB(O)O)cc1 | 7.6 |
CCN1CC(C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(C(=O)NC)c32)C1=O | 7.6 |
CN(Cc1ccccc1)C(=S)S | 7.6 |
Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1nnc[nH]1 | 7.6 |
CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C | 7.6 |
NS(=O)(=O)c1ccc(CNC(=O)C23C4=C5C6=C2[Re+9]5643(C#[O+])(C#[O+])C#[O+])cc1 | 7.6 |
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC | 7.6 |
O=C(NOCC(O)CO)c1oc2ccncc2c1Nc1ccc(I)cc1F | 7.6 |
Nc1c2ccccc2nc2ccccc12 | 7.6 |
COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1OC | 7.6 |
CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc(C(NC(=O)C4CCC5CCC(CO)C(NC(=O)C(CC)[NH2+]C)C(=O)N54)c4ccccc4)nn3)cc2)nn1 | 7.6 |
CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 | 7.6 |
CC(=CC=CC(C)=CC(=O)[O-])C=C1CCC(C)c2ccccc21 | 7.6 |
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1 | 7.6 |
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