Molecule Details

MAR-TRE-423310b6-38 View Submission
O=C1COc2cccnc2N1c1c[nH]nc1CCl
Molecular Properties
SMILES:
O=C1COc2cccnc2N1c1c[nH]nc1CCl
MW: 264.04
Fraction sp3: 0.18
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 71.11
cLogP: 1.6
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Alkyl Halide

O=C1COc2cccnc2N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-75
0.514

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

MAR-TRE-423310b6-48
0.403

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

MAR-TRE-423310b6-35
0.391

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

MAR-TRE-423310b6-51
0.338

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

MAR-TRE-423310b6-77
0.316

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Cc1ccn2c(=O)cc(CN3C(=O)COc4cccnc43)nc2c1

MAR-TRE-c8530538-85
0.299

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

MAR-TRE-423310b6-3
0.287

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C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.283

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

MAR-TRE-423310b6-1
0.281

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

MAR-TRE-423310b6-34
0.272

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

MAR-TRE-423310b6-2
0.271

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

MAR-TRE-423310b6-4
0.271

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

MAR-TRE-423310b6-66
0.271

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

MAR-TRE-423310b6-5
0.268

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OCCOCCN1CCN(c2c[nH]nc2CCl)CC1

MAR-TRE-423310b6-11
0.253

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

MAR-TRE-423310b6-12
0.250

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.250

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ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.233

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ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.232

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.229

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

MAR-TRE-423310b6-26
0.228

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

MAR-TRE-423310b6-10
0.226

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

MAR-TRE-423310b6-63
0.224

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

MAR-TRE-423310b6-70
0.221

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

MAR-TRE-423310b6-36
0.220

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O=CN(Cn1nnc2ccccc21)c1c[nH]nc1CCl

MAR-TRE-423310b6-6
0.219

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

MAR-TRE-423310b6-62
0.216

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

MAR-TRE-423310b6-42
0.215

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

MAR-TRE-423310b6-76
0.215

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.214

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.214

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.214

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

MAR-TRE-423310b6-20
0.214

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

MAR-TRE-423310b6-24
0.214

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCN1CCOCC1

MAR-TRE-d0525fbf-26
0.214

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NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.213

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

MAR-TRE-423310b6-16
0.212

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

MAR-TRE-423310b6-68
0.211

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCc1ccccc1

MAR-TRE-f6f5f473-65
0.211

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Cc1ccc2c(c1)Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-41
0.210

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CCOC(CNc1c[nH]nc1CCl)OCC

MAR-TRE-423310b6-15
0.210

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

MAR-TRE-423310b6-58
0.210

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

MAR-TRE-423310b6-73
0.210

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

MAR-TRE-423310b6-39
0.209

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCc1ccc(Cl)cc1

MAR-TRE-04c86cea-32
0.209

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NCc1ccc(CNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-28
0.207

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

MAR-TRE-67513f76-39
0.207

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

MAR-TRE-423310b6-79
0.207

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

MAR-TRE-423310b6-74
0.206

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)N1CCC2(CC1)OCCO2

MAR-TRE-d0525fbf-81
0.205

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

MAR-TRE-423310b6-71
0.205

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NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.205

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

MAR-TRE-423310b6-56
0.205

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

MAR-TRE-423310b6-64
0.205

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N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.204

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

KEI-TRE-d5e2018a-6
0.204

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-7f7bb9f0-84
0.204

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-2fd8122f-9
0.204

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O=C(NCc1cccnc1-n1ccnc1)C1CCOc2ccccc21

TAT-ENA-80bfd3e5-3
0.204

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COC(CNc1c[nH]nc1CCl)OC

MAR-TRE-423310b6-55
0.203

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

MAR-TRE-423310b6-9
0.202

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O=C(Nc1ncccc1O)c1conc1CCl

MAR-TRE-a78003aa-55
0.202

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OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.202

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.200

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)Nc1cccnc1-n1cncn1

MAR-TRE-3e4e6814-53
0.200

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C=CC(=O)N1CCN(C)c2ncccc21

DAV-IMP-59dd6621-14
0.200

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

MAR-TRE-423310b6-45
0.200

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O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.200

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

MAR-TRE-423310b6-80
0.200

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

MAR-TRE-423310b6-87
0.200

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O=C1NC2(CCOc3ccccc32)C(=O)N1Cc1ccc(Cl)c2cccnc12

UNK-UNK-2ede4078-46
0.198

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O=C(c1ccc(Cl)cn1)N1C[C@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2

MAT-POS-ea426761-25
0.198

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O=C(Nc1ncccc1C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-82
0.198

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O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21

MAR-TRE-67513f76-26
0.198

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Oc1cc(CNc2c[nH]nc2CCl)on1

MAR-TRE-423310b6-50
0.198

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

MAR-TRE-423310b6-72
0.198

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

MAR-TRE-423310b6-37
0.198

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CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C

TAT-ENA-80bfd3e5-21
0.196

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O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21

TIM-UNK-6bd61028-2
0.196

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.196

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.196

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

MAR-TRE-423310b6-54
0.195

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CCCNC(=O)CCC(=O)N1Cc2cccc(OC)c2Oc2ncccc21

MAR-TRE-d0525fbf-95
0.195

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-65
0.195

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.194

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Cc1ccc(C(=O)O[C@H](CN2N=CC(O)C2=O)C2=CNOC2)s1

JAR-IMP-dd656357-5
0.194

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCC1=CCCCC1

MAR-TRE-f6f5f473-47
0.193

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

MAR-TRE-423310b6-13
0.193

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

MAR-TRE-423310b6-75
0.193

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

MAR-TRE-423310b6-85
0.193

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCCN1CCOCC1

MAR-TRE-67513f76-15
0.193

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

MAR-TRE-423310b6-57
0.193

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

MAR-TRE-423310b6-7
0.193

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

MAR-TRE-423310b6-49
0.193

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O=C1N[C@]2(CCOc3cc(Cl)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-56836b69-2
0.193

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O=C(CCl)N(c1ccc(C2CCCCC2)nc1)c1ccc2ncccc2c1

IAN-BAS-b0010df8-1
0.192

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COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89
0.192

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CSc1ccc(CCNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1

MAR-TRE-f6f5f473-24
0.192

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O=C(Nc1cccc2cccnc12)c1conc1CCl

MAR-TRE-a78003aa-98
0.191

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.191

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Discussion:

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