smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3ccc4ccccc4n3)cc2)n1 | 8.29 |
CC(C)(C)NC(=O)C1CCCC[NH+]1CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1 | 8.3 |
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 8.3 |
CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F | 8.3 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O | 8.3 |
O=C(NC1C[NH2+]CCCC1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1 | 8.3 |
O=CC(CC(=O)[O-])NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1 | 8.3 |
O=C(CC1Sc2ccccc2NC1=O)NO | 8.3 |
COc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F | 8.3 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CC(Oc2ccccc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C | 8.3 |
C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCC([NH3+])CC1 | 8.3 |
Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1 | 8.3 |
O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2C1=NO | 8.3 |
Cc1nc(CN2CCN(C(C(=O)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(C=NO)cc3)C(C)C)C2=O)cs1 | 8.3 |
CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12 | 8.3 |
[NH3+]C(CCCCB(O)O)C(=O)[O-] | 8.3 |
COC(=O)NC(C(=O)N[NH+](Cc1ccc(-c2cccnc2)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C | 8.3 |
CSCCC([NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-] | 8.3 |
[NH3+]C(CCC(=O)NCC(=O)NCC(=O)[O-])C(=O)[O-] | 8.3 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(I)c2)c1 | 8.3 |
ON=Cc1ccc(-c2ccc(O)cc2)c2ccccc12 | 8.3 |
CC(c1ccc[nH]1)C1C(=O)Nc2ccc(NC(N)=O)cc21 | 8.3 |
N#Cc1cnn2c(Nc3ccccc3)nc(NCc3ccc(Cl)cc3)nc12 | 8.3 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccccc3)C[NH2+]2)c1 | 8.3 |
CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCC[NH2+]1 | 8.3 |
COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1 | 8.3 |
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1 | 8.3 |
COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1 | 8.3 |
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | 8.3 |
O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | 8.3 |
NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCC[NH2+]C1 | 8.3 |
O=C1N=CCC=C1c1c(C(=O)[O-])n(Cc2cc3c(=O)[nH]cnc3cc2F)c2cc(F)c3ccoc3c12 | 8.3 |
Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])c1 | 8.3 |
N=CC1CC2CC2N1C(=O)C([NH3+])C12CC3CC(CC(O)(C3)C1)C2 | 8.3 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2[NH2+]CN(Cc3ccccc3)C2=O)c1 | 8.3 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.3 |
Cc1cccc(Nc2nc(NC3CCCCC3[NH3+])ncc2C(N)=O)c1 | 8.3 |
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)cn1 | 8.3 |
Cn1c(=O)c2c(nc(N3CCCC([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O | 8.3 |
N#Cc1ccccc1Cn1c(N2CCCC([NH3+])C2)[nH+]cc(Br)c1=O | 8.3 |
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2 | 8.3 |
O=c1[nH]c2cc(C[NH+]3CCCC3)ccc2n2cccc12 | 8.3 |
CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 8.3 |
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c3ccc3c4CN(S(C)(=O)=O)CC3)=C(O)C2C(C)(C)C)ccc1F | 8.3 |
CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(O)n2ccnc21 | 8.3 |
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1 | 8.3 |
CCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O | 8.3 |
O=c1[nH]c(C[NH+]2CCC(O)C2)nc2c1sc1ccc(Cl)cc12 | 8.3 |
CC(C)(C)c1nc2c3c(c4cc(F)ccc4c2[nH]1)C(=O)N=CC3 | 8.3 |
COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 8.3 |
[NH3+]CC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 | 8.3 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 8.3 |
Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCC([NH3+])C4)nc23)cn1 | 8.3 |
C[N+]1CC(C2CCC3C(C2)[NH2+]C2C(C(N)=O)C[NH2+]C([NH2+]C4CCCCC4)C32)C[NH2+]1 | 8.3 |
CCC(C)C1(NC(C)=O)CC[N+](C(CCc2ccccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)C1O | 8.3 |
CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[O-])n2Cc1cccc([N+](=O)[O-])c1 | 8.3 |
C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(Br)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C | 8.3 |
c1cnc2cc3c(cc2n1)C1C[NH2+]CC3C1 | 8.3 |
Cc1ccccc1C(CC(=O)[O-])NC(=O)c1cc(OCC(O)C(C)(C)C)n(-c2ccccc2F)n1 | 8.3 |
CC(C)CC(NC(=O)C1(C)CCCC=CCCCC(C)(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1)C(N)=O | 8.3 |
Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cccc(F)c3c2[nH]1 | 8.3 |
CC(=O)NC(Cc1ccc(F)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 8.3 |
CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1 | 8.3 |
COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2c2ccccc2)c1OC | 8.3 |
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)[O-])c3)cnc2[nH]1 | 8.3 |
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(C[NH+]4CCCCC4)ccc3n2C2CCC(CO)CC2)c1 | 8.3 |
CCc1[nH]c2nc(Sc3cncnc3)nc(N3CC4C([NH3+])C4C3)c2c1Cl | 8.3 |
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1 | 8.3 |
CCN(CC)C(=O)Oc1ccc(CC2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1 | 8.3 |
COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O | 8.3 |
CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CC=CC1 | 8.3 |
CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3cscn3)nc2N1C1CCCC1 | 8.3 |
Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 | 8.3 |
COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)n1 | 8.3 |
CCCc1sc(-c2ccc(OC)c(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1 | 8.3 |
CC(C)(C)CC1[NH2+]C(C(=O)Nc2ccc(C(N)=O)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | 8.3 |
Nc1nc(NC2C=C2)cc(-c2cccc(Cl)c2Cl)n1 | 8.3 |
C[NH+]1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1 | 8.3 |
Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2 | 8.3 |
Cc1nc(-c2nc3cc(Cl)ccc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)[O-] | 8.3 |
CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CCCC)C(F)(F)F)cc1 | 8.3 |
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccnc3)CC2)cn1 | 8.3 |
CCC(c1cccc(C2C=C2)n1)N1C(=O)C(C)(CC(=O)[O-])CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1 | 8.3 |
Cn1ccnc1C1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O | 8.3 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)O | 8.31 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.31 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 8.31 |
C[N+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1 | 8.31 |
Cc1cc(C)c(S(=O)(=O)NC(C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1 | 8.31 |
COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C)c3)c2cc1OC | 8.31 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 8.32 |
Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1 | 8.32 |
C=C1CCC(O)CC1CCC1CCCC2(C)C(C(C)CCCC(C)C)CCC12 | 8.32 |
CN(C)C(=O)C(C1CCC(c2ccc3ncnn3c2)CC1)C([NH3+])C(=O)N1CCC(F)(F)C1 | 8.32 |
Nc1nc(Cl)cc(-c2cc(OCC[N+]3CCOCC3)c(Cl)cc2Cl)n1 | 8.32 |
CCOc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1 | 8.32 |
CCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)C(O)C1O | 8.32 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F | 8.32 |
CCc1cccc(C(SCC[NH3+])(c2ccccc2)c2cccc(O)c2)c1 | 8.32 |
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl | 8.32 |
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