smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O | 5.1 |
COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(=[NH2+])N2)cc1 | 5.1 |
CCCOCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(C)=O)C(C)C)C(C)O)C(C)C)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)O | 5.1 |
CCC(C)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CS)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-] | 5.1 |
CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(C)O)C(=O)NC(C)C(=O)[O-] | 5.1 |
CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)CNC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-] | 5.1 |
CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1 | 5.1 |
CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C | 5.1 |
CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C | 5.1 |
CCCSCc1cc(N)cc2c(=O)[nH]c(N)nc12 | 5.11 |
NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)CC3C3CCC[NH+]32)cc1 | 5.11 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O | 5.11 |
CC(C)C1CCC(=O)NCCCCC(NC(=O)C(NC(=O)NC(C(=O)[O-])C(C)C)C(C)C)C(=O)N1 | 5.11 |
Nc1n(CC[N+]2CCCCC2)c2ccccc2[n+]1CC(O)COc1ccc(Cl)cc1Cl | 5.11 |
O=C1NC(C(=O)[O-])C(O)C(O)C1O | 5.11 |
C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(OC(C)=O)C12 | 5.11 |
Oc1cccc(O)c1 | 5.11 |
O=C([O-])C=Cc1cccc(-c2cnc3[nH]ccc3c2)c1 | 5.11 |
CC(C)CC(NC(=O)C1CSSCC([NH3+])C(=O)NC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC2=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O | 5.11 |
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-] | 5.12 |
C[N+](C)(C)CCOC(N)=O | 5.12 |
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(N)=O)C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-] | 5.12 |
Cc1onc(-c2ccc(O)cc2O)c1-c1ccccc1 | 5.12 |
O=C1c2ccccc2C2=C(c3nc4cnccc4[nH]3)CCCN12 | 5.12 |
O=c1[nH]c2cc3no[n+](O)c3cc2[nH]c1=O | 5.12 |
O=C(CCc1ccccc1)NC(Cc1nc2ccccc2[nH]1)C(=O)[O-] | 5.12 |
C=CC[NH+](Cc1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCO2 | 5.12 |
O=C([O-])c1ccc(O)c2ncccc12 | 5.12 |
NC(=O)c1cccc(NC(=O)C=CC(=O)[O-])c1 | 5.12 |
Clc1ccc(N(CC2C[NH2+]CC2Cc2ccccc2)c2ccccc2)cc1 | 5.12 |
O=C([O-])C(Cl)Cc1ccccc1 | 5.12 |
O=C([O-])c1cc(NCc2cccc([N+](=O)[O-])c2)cc(C(=O)[O-])c1 | 5.12 |
[NH2+]=c1[nH]c(=S)[nH]c2[nH]cnc12 | 5.12 |
CN1C(=O)CC(c2ccccc2)Nc2ccccc21 | 5.12 |
CCOC(=O)c1cc2ccc(O)cc2oc1=O | 5.13 |
CC(=O)NCCCCC(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C | 5.13 |
CSCCC(NC(=O)C(O)C(O)CNC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(N)=O)C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C | 5.13 |
Clc1ccc(OCc2ccccc2)c2ncccc12 | 5.13 |
N#[N+2]=NCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 | 5.13 |
[NH3+]C(CCC(=O)[O-])C(=O)[O-] | 5.13 |
CC(NC(=O)Nc1ccccc1)C1CC1 | 5.13 |
CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O | 5.13 |
COC(C(=O)NCC1CCCN(C(=O)C2CC2)C1)C(O)C(O)C(O)C=CC(C)(C)C | 5.13 |
O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)C1CCCCC1c1nn[nH]n1 | 5.13 |
CSCCC(NC(=O)C1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] | 5.14 |
O=C(c1c2ccccc2cc2ccccc12)N1CCC([NH+]2CCCC(C(=O)N3CCOCC3)C2)CC1 | 5.14 |
CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+](C)C2(C)C | 5.14 |
NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC([NH3+])C2=O)C1 | 5.14 |
COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1 | 5.14 |
O=C([O-])C(O)=CC(=O)c1ccccc1 | 5.14 |
CNC(N[N+](=O)[O-])=[NH+]Cc1cnc(Cl)s1 | 5.14 |
Nc1cccc(B(O)O)c1 | 5.14 |
Nc1nc2cc(F)ccc2[nH]1 | 5.14 |
CC[NH+](CC)CCOc1ccc(Nc2ncc3cc(Oc4ccc(F)cc4)c(=O)n(C)c3n2)cc1 | 5.14 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)O)C(C)O | 5.14 |
O=C(c1ccc[nH]1)c1nc2ccccc2[nH]1 | 5.14 |
C1=CC1c1[nH]nc2nccc(-c3ccco3)c12 | 5.14 |
O=C([O-])CCc1c[nH]c2ccccc12 | 5.14 |
Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl | 5.14 |
CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(C=O)CO | 5.15 |
COC(=O)CC1CC(c2ccc(O)cc2)=NO1 | 5.15 |
O=C([O-])CCCCCn1c(C(=O)[O-])cc2cc(OCc3c(Cl)cccc3Cl)ccc21 | 5.15 |
[NH3+]C(CO)C(=O)[O-] | 5.15 |
CCCCC([NH3+])C(O)(O)C[NH2+]C1CC1 | 5.15 |
Cc1cccc2c(=O)[nH]c(N)nc12 | 5.15 |
Cc1cc(S(=O)(=O)[O-])ccc1-n1[nH]c(C)c(N=Nc2cc(S(=O)(=O)[O-])ccc2C(=O)[O-])c1=O | 5.15 |
c1ccc(Cn2ccnc2)cc1 | 5.15 |
CCCCCCCCCCCCCC(=O)OC1C(CC(=O)NO)COC(CO)C1O | 5.15 |
O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1 | 5.15 |
CCC(C)C([NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)[O-])C(C)O | 5.15 |
CCc1ccc(C=C2SC(NC(C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(F)cc3)=NC2=O)o1 | 5.15 |
ON=Cc1ccc(O)cc1 | 5.15 |
CC(C)CC(NC(=O)C([NH3+])CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)O | 5.15 |
CC(C)CC(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-] | 5.15 |
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] | 5.15 |
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] | 5.15 |
CC([NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)[O-])C(C)O | 5.15 |
CC(C)CC1(C)NC(=[NH2+])N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O | 5.15 |
CCC(CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21 | 5.15 |
O=C([O-])Cc1csc2ccc3ccccc3c12 | 5.15 |
O=C(NCC=CC1OCC(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O | 5.15 |
CCCCC([NH3+])[NH2+]CCCC([NH3+])C(=O)[O-] | 5.15 |
N#Cc1ccc(COC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)cc1 | 5.15 |
CC[NH+](CC)CCNS(=O)(=O)c1cccc(OC)c1 | 5.15 |
CC(C)CC(Cl)C(=O)[O-] | 5.15 |
[NH3+]C(Cc1ccccc1)C(=O)[O-] | 5.15 |
CCc1cc2c(n1Cc1ccccc1)CCCC2=O | 5.15 |
CC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cncs2)cc1 | 5.15 |
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O | 5.16 |
COC(=O)c1c(O)cccc1OCC=Cc1ccc(F)c(-c2cc(C(=O)[O-])no2)c1 | 5.16 |
CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(CC(=O)[O-])C(=O)[O-] | 5.16 |
O=C(NCB(O)O)c1c(F)cccc1F | 5.16 |
CSc1nc(N)nc(-c2ccccc2Cl)n1 | 5.16 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O | 5.16 |
NC(=[NH2+])c1ccc(OCCCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 | 5.16 |
CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1 | 5.17 |
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | 5.17 |
CC(O)C(NC(=O)C([NH3+])CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O)C(C)O | 5.17 |
CCC([NH3+])C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1 | 5.17 |
O=C1C=CC(=O)c2c(O)cccc21 | 5.17 |
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