smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
COC(=O)NC(C(=O)N[NH+](CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C | 7.8 |
CC(NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(=O)NCCCCCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(N)=O | 7.8 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 7.8 |
CSCCC1NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC1=O | 7.8 |
CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1 | 7.8 |
C[NH+]1CCC(N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 | 7.8 |
Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)C1CCN(S(C)(=O)=O)C1 | 7.8 |
O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1 | 7.8 |
C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(Cl)cc2)cn3Cc2ccc(S(C)(=O)=O)cc2)CC1 | 7.8 |
NS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(-c5ccccc5)cc4c3n2)c1 | 7.8 |
CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C | 7.8 |
NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 | 7.8 |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1 | 7.8 |
O=C1NCC(c2c[nH]c3cc(Br)ccc23)=NC1c1c[nH]c2cc(Br)ccc12 | 7.8 |
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1 | 7.8 |
NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1 | 7.8 |
Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O | 7.8 |
O=C(NO)c1c[nH]c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH+]c1=O | 7.8 |
COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC | 7.8 |
COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC | 7.8 |
NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N | 7.8 |
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 | 7.8 |
NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1 | 7.8 |
COCCNC(=O)c1ccc(-c2ccc3c(C)cc(=O)[nH]c3c2)c(Cl)c1 | 7.8 |
Cn1ccnc1C[NH+]1CCC2(CCN(c3ccc(-c4ccccc4)cc3)C2=O)CC1 | 7.8 |
Nc1nccnc1C(=O)Nc1cnccc1N1CCCC([NH3+])C1 | 7.8 |
O=C([O-])C=Cc1ccc(O)cc1 | 7.8 |
CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(NC(=O)Nc3ccccc3)C2)C1=O | 7.8 |
COC1CCN(c2nccc(Nc3cc4c(cn3)cc(-c3cn[nH]c3)n4C(C)C)n2)CC1 | 7.8 |
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 7.8 |
COc1ccc(OCCN2CC(C(O)CO)C3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC | 7.8 |
Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1 | 7.81 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C1CC=CN1C(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)NCC(=O)[O-] | 7.81 |
CCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] | 7.82 |
CC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(O)C(F)(F)F | 7.82 |
CN1C(=O)C(O)c2cc(S(=O)(=O)N3CCCC3COc3ccccc3)ccc21 | 7.82 |
Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CC[NH2+]CC3)n2)cc1 | 7.82 |
C=C(OC1C=CC=C(C(=O)[O-])C1O)C(=O)[O-] | 7.82 |
Nc1nc(N)c(CCCC(c2ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1 | 7.82 |
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1 | 7.82 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 7.82 |
CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-] | 7.82 |
CC(C)COC(=O)NC(C(=O)NC(CC1CC1)C(=O)NC(CC1CC1)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1)C1CCCCC1 | 7.82 |
CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 | 7.82 |
CCCCC(NC(=O)OC1CN(C(=O)Nc2c(C)noc2C)CC1(C)C)C(O)C(=O)NC(C)c1ccccc1 | 7.82 |
COc1ccc(CN2C(=O)C3C(C2C(C)C)C2CCC[NH+]2C3c2ccc(C(N)=[NH2+])cc2)cc1 | 7.82 |
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O | 7.82 |
CC(C)COC(=O)NC(C(=O)NN(CC1CC1)C(=O)NC(CC1CC1)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1)C1CCCCC1 | 7.82 |
CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O | 7.82 |
OCC1OC(NC2=NC3C(S2)C(O)C(O)C3(O)CO)C(O)C(O)C1O | 7.82 |
CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 7.82 |
CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1 | 7.82 |
N#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCCC12Cc1ccc(C#N)cc1 | 7.82 |
CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(O)C(N)=O)C2(C)C)C1CCCCC1 | 7.82 |
Cc1cc(C[N+]2CCN(c3c(Br)cnc4nc(-c5ccc(N6CC[N+](C)CC6)cc5)[nH]c34)CC2)no1 | 7.82 |
CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | 7.82 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | 7.82 |
COc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C | 7.82 |
Cn1c2cc(C(=O)NCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | 7.82 |
C=Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCCCO[NH3+])C(O)C1O | 7.82 |
C[S+](O)c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 | 7.82 |
O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1 | 7.82 |
CS(=O)(=O)N1CC[N+](Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1 | 7.82 |
Cc1cc(Nc2nn(C3CCOCC3)c(=O)c3cc(C[N+]4CC[N+](C)CC4)ccc23)n[nH]1 | 7.82 |
COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(C[NH2+]C(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1 | 7.82 |
NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 | 7.82 |
Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CC[NH2+]CC1 | 7.82 |
[NH3+]C1CCC(C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1 | 7.82 |
C=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 | 7.82 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | 7.82 |
CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 | 7.82 |
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 | 7.82 |
CS(=O)(=O)NC(=O)c1c(C2C=CC=NC2=O)c2c3occc3ccc2n1Cc1cc(F)ccc1F | 7.82 |
CCc1cncnc1N1CC[NH+](Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 | 7.82 |
Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CC[NH+](C)CC3)ccc2OC(F)(F)F)n1 | 7.82 |
Cc1cc(C[NH+]2CCN(c3c(Br)cnc4[nH]c(-c5cncn5C)nc34)CC2)no1 | 7.82 |
COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1 | 7.82 |
COc1cc(-c2cncc(-c3ccc(N4CC[NH2+]CC4)cc3)c2)cc(OC)c1OC | 7.82 |
O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CC[NH2+]CC3)nc12 | 7.82 |
O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCN(C(=O)c2ccccc2)CC1 | 7.82 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)C(C)CO | 7.82 |
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 | 7.82 |
CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2cc(C)ccc21 | 7.82 |
Cc1onc(C(=O)[O-])c1CC([NH3+])C(=O)[O-] | 7.83 |
CN(C)c1ccc(C(=O)NCCCCCCC(=O)N=O)cc1 | 7.83 |
CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O | 7.83 |
CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 | 7.84 |
NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O | 7.84 |
COc1ccc(S(=O)(=O)N(CCOC2OC(CO)C(O)C(O)C2O)CC(=O)NO)cc1 | 7.84 |
CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O | 7.84 |
[NH3+]CCCC[NH2+]CCC[NH3+] | 7.84 |
O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 | 7.84 |
CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O | 7.84 |
CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O | 7.85 |
O=C([O-])CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1 | 7.85 |
NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C([NH3+])Cc2ccccc2)cc1 | 7.85 |
[NH2+]=C(NO)N1CCC(CNC(=O)C2CCC3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1 | 7.85 |
NC(=[NH2+])NCCCC([NH3+])C(=O)[O-] | 7.85 |
[NH3+]CCCCC([NH3+])C(=O)[O-] | 7.85 |
COc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1 | 7.85 |
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