smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
COc1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 | 8.15 |
c1cc(-c2ccnc3ccc(-c4cnc5[nH]ncc5c4)cc23)ccn1 | 8.15 |
O=C(c1ccc(F)nc1)N1CCCC1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 | 8.15 |
CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCC[NH+](C)C)n1 | 8.15 |
Cc1nc(N)nc2c1nc(-c1cn[nH]c1)c(=O)n2C(C)C | 8.15 |
Nc1nc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)c2cn(C(=O)NC3CCC3)cc2n1 | 8.15 |
N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1 | 8.15 |
CCC(O)(CC)c1ccc2c(-c3ccc(OC)cc3)c(-c3n[nH]c4ccsc34)[nH]c2c1 | 8.15 |
O=c1[nH]c(-c2ccc(NCC3CC[NH2+]CC3)cc2Cl)nc2c1oc1ccc(Br)cc12 | 8.15 |
CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1 | 8.15 |
CNc1nc(C)c(-c2nc(Nc3cccc(N4CCC[NH2+]CC4)c3)ncc2C#N)s1 | 8.15 |
N#CC1(c2cccc(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5n4)ccc3F)c2Cl)CC1 | 8.15 |
CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F | 8.15 |
CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])[NH+](C)C)CC1 | 8.15 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)[NH2+]C4 | 8.15 |
O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1 | 8.15 |
COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)nccc3c2)n1 | 8.15 |
Cc1ccc(C(=O)NC2C=C2)cc1NC(=O)c1cnc(-c2ccccc2Cl)s1 | 8.15 |
N#CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1 | 8.15 |
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1 | 8.15 |
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1 | 8.15 |
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1 | 8.15 |
C[NH+](C)C1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1 | 8.15 |
CC1COCC[NH+]1CC1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1 | 8.15 |
C[NH+](C)CCNc1cc[n+]2[nH]cc(-c3cn[nH]c3)c2n1 | 8.15 |
CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCCC=CCCCC(C)(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)[O-])NC(=O)C(CC2CCC2)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)[O-])NC1=O)C(C)O | 8.15 |
CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1 | 8.15 |
CC(O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)nc2Nc2ccccc2)nc1)C(F)(F)F | 8.15 |
O=c1cc(N2CCOCC2)[nH+]c2n1CCC(C(F)(F)F)N2c1cc(F)cc(F)c1 | 8.15 |
CC(C)OCCN1C2=[NH+]C(=[N+]3CCOCC3)CC(=O)N2CCC1C(F)(F)F | 8.15 |
CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-] | 8.16 |
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC | 8.16 |
O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1 | 8.16 |
COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2CC(C)C)c1OC | 8.16 |
COC(=O)c1ccc(NC(=O)NCC2CCC(C(=O)N3CCCC3C=N)[NH2+]2)cc1 | 8.17 |
[NH3+]C1Cn2c(nc3cnccc32)CC1c1cc(F)c(F)cc1F | 8.17 |
CCC(O)CC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | 8.17 |
COc1cc2c(cc1OC)C1CC([NH3+])C(N3CC(CF)CC3=O)C[NH+]1CC2 | 8.17 |
CCCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1 | 8.17 |
CC(C)CC(=O)CCC(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 | 8.17 |
Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O | 8.17 |
CC1CCN(C(=O)C(CC(=O)NCC2CCCN(C(N)=[NH2+])C2)NS(=O)(=O)c2ccc3ccccc3c2)C(C(=O)[O-])C1 | 8.17 |
CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C | 8.17 |
COc1ccc(-c2nc(C(C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 8.17 |
NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | 8.18 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.18 |
CC1C(=O)NCCCN1C(=O)CC([NH3+])Cc1cc(F)c(F)cc1F | 8.18 |
CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | 8.18 |
[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] | 8.18 |
CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1 | 8.18 |
[NH3+]CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 | 8.18 |
Cn1cc(-c2ccnc(C3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1 | 8.18 |
COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)cc1 | 8.18 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4 | 8.19 |
CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C | 8.19 |
C=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1 | 8.19 |
COC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C | 8.19 |
CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(C=O)CC(=O)[O-])C(C)C)C(C)C | 8.19 |
O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)[NH2+]C3)cc1 | 8.19 |
N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3)CC2)CC1 | 8.19 |
Cn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2cc(C(=O)N[NH+]3CCOCC3)cc(-c3ccccc3)c2o1 | 8.19 |
C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1 | 8.19 |
CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1 | 8.19 |
COc1cc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)n2)cc(OC)c1OC | 8.19 |
Cc1cc2cc(NC(NC#N)=[NH+]C3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 8.19 |
Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O | 8.19 |
CC(C)(C)C1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1 | 8.19 |
CCCCCCCCCCNC(=O)NC1CCCCC1 | 8.2 |
CCC1C[NH2+]Cc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 | 8.2 |
Cc1n[nH]c2ccc(-c3cncc(OCC([NH3+])Cc4c[nH]c5ccccc45)c3)cc12 | 8.2 |
Cc1[nH]nc2ccc(-c3cncc(OCC([NH3+])Cc4c[nH]c5ccccc45)c3)cc12 | 8.2 |
[NH3+]C(CCO)(CCO)CCO | 8.2 |
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl | 8.2 |
Nc1ncnc2[nH]cnc12 | 8.2 |
COc1cc(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)cc(OC)c1OC | 8.2 |
CCCCC(CC(O)(O)C(CCCC)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O | 8.2 |
COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCCC2C(N)=O)c1)C(F)(F)F | 8.2 |
CC1CC(NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1 | 8.2 |
CCC(C)C1NC(=O)C(C)n2cc(nn2)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C[NH3+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)[O-])NC1=O | 8.2 |
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cc1 | 8.2 |
CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4cccc5n[nH]cc45)nc(N4CCOCC4)c3n2)CC1 | 8.2 |
O=[N+]([O-])c1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc23)c1 | 8.2 |
CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(C)O)C(C)C | 8.2 |
Cn1c(CNC(=O)C2C=CCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])ccc1C(N)=[NH2+] | 8.21 |
O=CC1=CN=C(C(=O)[O-])CSC1c1cn2c(n1)COCC2 | 8.21 |
O=C(NC1CCC(O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 | 8.21 |
O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12 | 8.21 |
O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12 | 8.21 |
COc1cc2nccc(Oc3ccc(NC(=O)C4C(=O)N(c5ccccc5)[N+](C)=C4C)cc3F)c2cc1OC | 8.21 |
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3C(=O)[O-])n2)cc1 | 8.21 |
Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21 | 8.21 |
Cc1n[nH]c(C)c1CCCOc1cc(C(=O)[O-])ccc1F | 8.21 |
CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1 | 8.21 |
CC(Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 8.21 |
CN(Cc1cnc2[nH]c(=[NH2+])[nH]c(=[NH2+])c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1 | 8.22 |
CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO | 8.22 |
CCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F | 8.22 |
COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1 | 8.22 |
O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc(Cl)ccc2[nH]1 | 8.22 |
NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | 8.22 |
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