Molecule Details

MAR-TRE-423310b6-90 View Submission
C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O
Molecular Properties
SMILES:
C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O
MW: 312.1
Fraction sp3: 0.46
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 78.53
cLogP: 1.51
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Filter44_michael_acceptor2

aliphatic ester, not lactones

Ester

Long aliphatic chain

Alkyl Halide

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

MAR-TRE-423310b6-51
0.394

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

MAR-TRE-423310b6-77
0.385

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O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.318

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OCCOCCN1CCN(c2c[nH]nc2CCl)CC1

MAR-TRE-423310b6-11
0.314

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CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-48
0.312

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O=C1NC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-35
0.299

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Cc1cn(-c2c[nH]nc2CCl)c2nc(N)nc(=O)c-2n1

MAR-TRE-423310b6-12
0.293

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O=C1COc2cccnc2N1c1c[nH]nc1CCl

MAR-TRE-423310b6-38
0.283

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CCOC(=O)C(c1csc(N)n1)N(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-44
0.277

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O=c1c(F)cn(C2CCCO2)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-34
0.274

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

MAR-TRE-423310b6-22
0.268

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

MAR-TRE-423310b6-76
0.266

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COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.263

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

MAR-TRE-423310b6-80
0.262

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

MAR-TRE-423310b6-20
0.262

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

MAR-TRE-423310b6-58
0.259

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

MAR-TRE-423310b6-23
0.259

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

MAR-TRE-423310b6-49
0.256

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COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.256

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CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.253

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

MAR-TRE-423310b6-92
0.253

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O

MAR-TRE-423310b6-3
0.250

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

MAR-TRE-423310b6-64
0.250

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-4
0.248

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-2
0.248

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CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.247

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

MAR-TRE-423310b6-72
0.247

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COC(CN(C)c1c[nH]nc1CCl)OC

MAR-TRE-423310b6-37
0.247

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

MAR-TRE-423310b6-54
0.244

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NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.244

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COC(=O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-99
0.242

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O=S(=O)(O)N(c1c[nH]nc1CCl)C1CCCCC1

MAR-TRE-423310b6-63
0.241

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

MAR-TRE-423310b6-39
0.241

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

MAR-TRE-423310b6-7
0.241

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NC(CCOCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-47
0.239

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

MAR-TRE-423310b6-71
0.238

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

MAR-TRE-423310b6-56
0.236

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NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.235

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

MAR-TRE-423310b6-83
0.235

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

MAR-TRE-423310b6-42
0.235

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COC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-27
0.233

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-1
0.233

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-5
0.233

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

MAR-TRE-423310b6-45
0.233

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

MAR-TRE-423310b6-29
0.233

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

MAR-TRE-423310b6-24
0.233

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CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.231

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NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-16
0.230

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CCN1CCN(c2ccc(NC(C)=O)cn2)C1=O

MAR-TRE-67513f76-74
0.227

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

MAR-TRE-aca67d11-15
0.227

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NC(CCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-85
0.225

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3c[nH]cn3)s2)CC1

NIM-UNI-05f93fcc-17
0.224

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

MAR-TRE-423310b6-36
0.224

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NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.224

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COC(CNc1c[nH]nc1CCl)OC

MAR-TRE-423310b6-55
0.222

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

MAR-TRE-423310b6-53
0.222

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COc1cc(C(O)CN(C)c2c[nH]nc2CCl)ccc1O

MAR-TRE-423310b6-74
0.222

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COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-33
0.221

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.220

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NC(CCCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-41
0.220

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O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.220

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

MAR-TRE-423310b6-82
0.218

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NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O

MAR-TRE-423310b6-31
0.217

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

MAR-TRE-423310b6-19
0.217

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

MAR-TRE-423310b6-14
0.216

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O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.216

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CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.216

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2

KIM-UNI-60f168f5-8
0.216

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CC(CO)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-30
0.214

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CCOC(CNc1c[nH]nc1CCl)OCC

MAR-TRE-423310b6-15
0.214

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COC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-80
0.213

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O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.213

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

MAR-TRE-a78003aa-43
0.212

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2

KIM-UNI-60f168f5-10
0.212

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O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.211

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.211

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

MAR-TRE-a78003aa-8
0.211

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O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.211

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.211

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COC(=O)C(Cc1c[nH]cn1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-83
0.211

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.211

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N=C(N)SCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-8
0.209

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Cn1cnc2c(N3CCN(Cc4cc(Cl)c(Cl)cc4F)C3=O)cncc21

JUL-TUD-06b2044f-92
0.209

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O=C(O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-63
0.209

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O=C(O)CC(C(=O)Oc1csc(CCl)n1)C1CCCCC1

MAR-TRE-36bf7dba-68
0.208

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O=C1N(Cc2cc(Cl)ccc2Cl)CCN1c1cnnc2c(F)cccc12

JUL-TUD-06b2044f-110
0.208

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

MAR-TRE-423310b6-17
0.207

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

MAR-TRE-423310b6-40
0.207

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CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.207

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COc1ncncc1N1CCN(Cc2cc(Cl)cc(Cl)c2OC)C1=O

JUL-TUD-06b2044f-81
0.206

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OCC(O)C(O)C(O)C(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-87
0.205

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COC(=O)C(CBr)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-3
0.204

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.204

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Nc1cc2c(cn1)N(Cc1cc(O)ccc1O)CCN2C(=O)CCl

NEH-REV-107bcf72-1
0.204

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O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.202

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CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.202

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.202

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O=CN1CCC(OC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1

RED-RED-10c9212c-13
0.202

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O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-18
0.202

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CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-2722da07-1
0.200

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:48:18 +0000