smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 7.19
|
C[NH+]1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)C(Cc2ccccc2)C1
| 7.19
|
CSCCC([NH3+])C(=O)[O-]
| 7.19
|
CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
| 7.19
|
CCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CSCc3cc(cc(c3)CSCC(C(=O)NCC(N)=O)NC(=O)C(C)NC(=O)C(CO)NC1=O)CSCC(NC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(C)C)C(=O)NC(CC(=O)[O-])C(=O)N2
| 7.19
|
Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)C[NH+]4CCCC4)c3)cc12
| 7.19
|
O=C(c1cc(CO)ccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12
| 7.19
|
COc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3n2)c1
| 7.19
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 7.2
|
Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(N2CC[NH+]3CCCCC3C2)cc1
| 7.2
|
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]C(CO)C2
| 7.2
|
OCC1C[NH2+]CC(O)C1O
| 7.2
|
Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
| 7.2
|
CC1[NH2+]C(CNC(=O)c2cccc3c2C(=O)c2ccccc2-3)C(O)C(O)C1O
| 7.2
|
O=[N+]([O-])Nc1nccn1Cc1ccc(Cl)nc1
| 7.2
|
CCCCC(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
| 7.2
|
O=C([O-])Cc1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1
| 7.2
|
COc1ccc(CC(=O)Nc2cn(C3CC(NC(C)=O)C3)cn2)cc1
| 7.2
|
CCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 7.2
|
O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
| 7.2
|
CN(C)c1ccc(C(=O)NCCCCCCC(=O)N=O)cc1
| 7.2
|
CC1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
| 7.2
|
NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC(O)CO
| 7.2
|
COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
| 7.2
|
[NH3+]C(C(=O)[O-])C1CCC1C(=O)[O-]
| 7.2
|
CN(O)C(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-]
| 7.2
|
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
| 7.2
|
CC(=O)NC(C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCCC=CCCCC(C)(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)[O-])NC1=O)C(C)O
| 7.2
|
C=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
| 7.21
|
CCS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1
| 7.21
|
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 7.21
|
CCC(C=O)C1NC(C(=O)[O-])=C2C(OC)CCCC21
| 7.21
|
CC(=O)c1ccc(-c2ccc(CCC(O)CC(=O)[O-])cc2)cc1
| 7.21
|
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4n[nH]cc34)n2)c1
| 7.21
|
CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
| 7.21
|
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(OC(C)C(N)=O)cc3S(=O)(=O)N2)c1=O
| 7.21
|
[NH3+]CCCC(=O)Nc1ccc(OCc2ccccc2)cc1
| 7.21
|
O=C(CNS(=O)(=O)c1ccccc1)NO
| 7.21
|
CC(C)CCC1(C)CN(C2CCCC2)C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C1O
| 7.21
|
Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
| 7.21
|
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
| 7.21
|
NS(=O)(=O)c1nccs1
| 7.21
|
CCCOc1sc(C(=O)N2C3CCC2CC(c2cc(C[NH3+])ccc2F)C3)c(C)c1Br
| 7.21
|
NC(=O)c1ccc2[nH]c(-c3ccc(Oc4cccc(O)c4)cc3)nc2c1
| 7.21
|
OCC1OC(OCC#Cc2ccc(-c3ccccc3)cc2)C(O)C(O)C1O
| 7.21
|
CCC([NH2+]C(C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
| 7.21
|
COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
| 7.21
|
CC(O)C(C=O)C1CC(S)=C(C(=O)[O-])N1
| 7.21
|
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc[nH]c3c2)c1F
| 7.21
|
CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4n[nH]cc4c3)CC1)C2
| 7.21
|
NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1
| 7.22
|
CC(O)C(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C[NH2+]C(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)[O-])Cc1ccccc1
| 7.22
|
CC(C)CC([NH3+])C(=O)[O-]
| 7.22
|
CC(=O)NC1C(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)OC(CO)C(O)C1O
| 7.22
|
Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
| 7.22
|
CC(C)CC(NC(N)=[NH2+])C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)[O-])o4)c(Cl)c3Cl)nn2C)CC1
| 7.22
|
C[N+](C)(C)CC(=O)[O-]
| 7.22
|
O=c1[nH]c(=O)n(CCCC[NH+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12
| 7.22
|
CC1=NC2C(OC(CO)C(O)C2O)S1
| 7.22
|
CC(O)C(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C[NH2+]C(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)[O-])Cc1ccccc1
| 7.22
|
CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CO)C(=O)[O-]
| 7.22
|
CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C
| 7.22
|
CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C
| 7.22
|
NS(=O)(=O)c1n[nH]c(=[NH2+])s1
| 7.22
|
CC(=O)CCC(NC(=O)C1CCC[NH2+]1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
| 7.22
|
COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
| 7.22
|
CS(=O)(=O)NCc1cccc(C2C[N+]3C(Cl)C[NH2+]C3C(NC3=CCC([N+]4CCOCC4)C=C3)[NH2+]2)c1
| 7.22
|
C=Cc1c(C)c2n3c1[CH]c1c(C)c(C=C)c4n1[Fe+5]31n3c(c(C)c(CCC(=O)[O-])c3[CH]c3c(CCC(=O)[O-])c(C)c(n31)[CH]4)[CH]2
| 7.22
|
Cn1c2c(c3ccc(Cl)cc31)C(C#N)C1(CC[NH2+]CC1)NC2=O
| 7.22
|
COc1cc2c3cc1OC=COc1cc4c(cc1OCc1cn(CCC(=O)[O-])nn1)Cc1cc5c(OCc6cn(CCc7ccc(S(N)(=O)=O)cc7)nn6)cc1Cc1cc(c(OCc6cn(CCC(=O)[O-])nn6)cc1C4)OCCOc1cc(c(cc1OC)Cc1cc(c(OC)cc1C3)OC=CO5)C2
| 7.22
|
CC(=O)CCCCCC=CC(=O)[O-]
| 7.22
|
CCCCCC=CCC=CCCCCCC(O)CCCC(=O)[O-]
| 7.22
|
CN1C(=[NH2+])NC(c2ccncc2)(c2cccc(-c3cccnc3)c2)C1=O
| 7.22
|
O=C1C=CC(C(=O)N2Cc3ccccc3C2)=C(O)C1
| 7.22
|
CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C[NH3+])c2)c(F)c1
| 7.22
|
NS(=O)(=O)c1cc(C(=O)CSc2nc3cc(Br)ccc3[nH]2)ccc1Cl
| 7.22
|
O=C([O-])c1cc2cc3ccc4oc(C(=O)[O-])cc4c3cc2o1
| 7.22
|
O=C([O-])c1ccn(O)c(=O)c1
| 7.22
|
CCC(C)C([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 7.22
|
CC(C[N+]1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1
| 7.22
|
Clc1cc(Cl)c2[nH]nnc2c1
| 7.22
|
CN1C(=[NH2+])NC(C)(c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)CC1=O
| 7.22
|
NC(=O)c1ccc2nc(-c3ccc(OCC4CC[NH2+]CC4)cc3)[nH]c2c1
| 7.22
|
O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
| 7.22
|
O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](CC2CCCCC2)CC1
| 7.22
|
Cc1ccc(Oc2nc3cc(Cl)c(-c4ccc5c(ccn5C)c4)cc3[nH]2)cc1C(=O)[O-]
| 7.22
|
O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1
| 7.22
|
NC(=O)C(CCCCNC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCC1CCCCC1)NC(=O)C=CC(=O)[O-]
| 7.22
|
CC(C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccccc1
| 7.22
|
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
| 7.22
|
CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
| 7.22
|
CCC(C)C(NC(=O)C(c1cc(Cl)cc(Cl)c1)[NH+](C)C)C(=O)NCc1ccnc(C=N)n1
| 7.22
|
C=CC[NH+](CC1CC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
| 7.23
|
CC(C)c1c[nH][n+]2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC3CCC([NH3+])CC3)nc12
| 7.23
|
CN1CCOc2cc(S(=O)(=O)NC(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)ccc21
| 7.23
|
COc1cc(O)c(CCC(=O)[O-])cc1C(O)CC(C)C
| 7.23
|
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1
| 7.23
|
CC(Oc1cc(-c2cc(-c3cc(C[NH+](C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
| 7.23
|
CCCSCCCOC1OC(CO)C(O)C(O)C1O
| 7.23
|
CN1C(=[NH2+])NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O
| 7.23
|
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