Molecule Details

MAR-TRE-fffca54f-85 View Submission
O=C(O)CC(O)(CC(=O)O)C(=O)O
Molecular Properties
SMILES:
O=C(O)CC(O)(CC(=O)O)C(=O)O
MW: 192.03
Fraction sp3: 0.5
HBA: 4
HBD: 4
Rotatable Bonds: 5
TPSA: 132.13
cLogP: -1.25
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7981253226
MolPort: MolPort-003-928-961

gte_3_COOH

too many COOH groups (>1)

Long aliphatic chain

O=C(O)CC(O)(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-40
0.381

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CC(CC(=O)O)(CC(=O)O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-87
0.262

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O=C(O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-72
0.227

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O=C(O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-46
0.209

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O=C(O)CSCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-59
0.208

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O=C(O)CCC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-21
0.200

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Cn1ccn(C(C)(CCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-80
0.196

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CC(C)(C(=O)O)n1ccn(C(C)(C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-18
0.194

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O=C(O)Cn1ccn(CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-37
0.189

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.189

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O=C(O)CCC(=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-65
0.188

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COCCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-90
0.188

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.185

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NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-100
0.184

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O=C(O)COCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-20
0.184

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CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8
0.180

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O=C(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-46
0.178

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O=C(O)CC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-63
0.176

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CC(C)(O)CNC(=O)CCl

MAT-POS-162a9720-9
0.171

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CC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-27
0.170

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CC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-75
0.170

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NC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-77
0.170

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O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.167

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O=C(O)CC(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-37
0.167

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O=C(Cc1c[nH]cn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-14
0.164

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O=C(O)CSC(=S)SCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-11
0.164

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NC(CSCC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-26
0.164

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O=C(O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-77
0.163

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O=C(O)CC(Cl)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-38
0.163

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N=C(NCC(=O)O)n1ccn(C(=N)NCC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-77
0.163

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CC(CC(=O)O)n1ccn(C(C)CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-43
0.163

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O=C(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-72
0.163

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CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O

MAR-TRE-423310b6-58
0.160

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NCC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-68
0.160

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O=C(O)CCSCCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-87
0.158

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O=C(CCc1c[nH]cn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-45
0.158

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.158

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CC(C)(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-59
0.157

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O=C(O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-72
0.157

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COC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-64
0.157

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NCC(=O)N1CNC1

ASH-UNK-e28bb067-3
0.156

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.156

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.156

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O=C(O)CN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-26
0.156

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O=C(O)CCC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-62
0.154

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CCOC(=O)C(C)(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-34
0.154

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NCC(=O)NC(CCC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-66
0.153

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O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-59
0.152

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Cn1ccn(C(CCCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-78
0.151

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CNC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-95
0.151

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O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.151

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CC(=O)CC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-55
0.151

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CC(C(=O)O)n1ccn(C(C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-25
0.150

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.150

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COc1ncc(C)cc1NC(=O)NC[C@@](C)(O)C(=O)O

MAR-TRE-67513f76-8
0.150

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NCc1[nH]cc(CCC(=O)c2nc(O)sc2CCl)c1CC(=O)O

MAR-TRE-aca67d11-19
0.149

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O=C(CS(=O)(=O)O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-60
0.149

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CC(C)(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-32
0.148

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O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.148

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O=C(O)CSCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-9
0.148

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O=C(O)CC(C(=O)O)C(Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-69
0.148

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CCOC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-47
0.148

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O=C(O)CCC(CC(=O)O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-46
0.148

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CC(C)OC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-79
0.148

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Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1

MAR-TRE-e82e6c98-11
0.148

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O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.145

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O=C(O)CCc1ccc(-c2nc(O)oc2CCl)cc1

MAR-TRE-8a25d817-26
0.145

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CC(O)(CNC(=O)c1c[nH]c2ncccc12)C(=O)O

MAR-TRE-3159af1a-58
0.145

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O=C(O)CC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-38
0.143

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O=C(O)CCC(NC(=O)c1cncnc1)c1ccc(Cl)c(Cl)c1

MAR-TRE-a9136c7b-55
0.143

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O=C(O)C(=O)C(=O)C(=O)NS(=O)(=O)O

WIL-LEE-364b6ea8-25
0.143

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O=C(O)CSCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-2
0.143

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O=C(O)CCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-58
0.143

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.143

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O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.143

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CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.143

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O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-77
0.143

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O=C(O)CC(=O)NCCCc1ccc(CO)cc1

NEL-UNI-1464a899-5
0.143

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O=C(O)CCCC(=O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-4
0.143

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O=C(O)CCC(=O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-53
0.143

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CCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-53
0.143

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O=C(O)C(O)C(O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-78
0.143

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NC(CSCC(N)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-80
0.143

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O=C(O)C(CCl)n1ccn(C(CCl)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-44
0.143

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.143

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.143

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-be6e1b75-1
0.143

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-0ab64bbd-1
0.143

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O=C(O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-85
0.143

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.143

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O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-34
0.143

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CC(=O)NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-97
0.143

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CCSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-9
0.140

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O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.140

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CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-25
0.140

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O=C(O)c1cncc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-56
0.140

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.140

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.140

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O=C(O)C(Br)C(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-71
0.140

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CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-69
0.140

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000