Molecule Details

VIK-SYN-bf9c9ac8-8 View Submission
CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1
Molecular Properties
SMILES:
CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1
MW: 273.764
Fraction sp3: 0.67
HBA: 4
HBD: 0
Rotatable Bonds: 6
TPSA: 49.58
cLogP: 1.9314
Covalent Warhead: ✔️
Covalent Fragment: ✗

Long aliphatic chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1

VIK-SYN-bf9c9ac8-8
1.000

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CC(C)NC(=O)N(C)CCN(C)C(=O)CCl

VIK-SYN-9a3d118a-7
0.356

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CNC(=O)N(C)CCN(C)C(=O)CCl

VIK-SYN-bf9c9ac8-5
0.333

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-9a3d118a-2
0.310

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-bf9c9ac8-6
0.310

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CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.284

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.264

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.254

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.246

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.242

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.242

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.240

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.240

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CC(O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-51
0.239

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

MAR-TRE-a78003aa-8
0.237

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.234

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.230

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.230

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CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-94
0.227

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.226

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CC(CO)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-30
0.225

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.222

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

MAR-TRE-a78003aa-27
0.222

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

MAR-TRE-a78003aa-43
0.222

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.222

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CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl

MAR-TRE-6a44bbf2-80
0.221

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COC(CCNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-60
0.221

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

MAR-TRE-a78003aa-71
0.221

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O=C(NCC(O)CCl)c1conc1CCl

MAR-TRE-a78003aa-6
0.219

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

MAR-TRE-a78003aa-34
0.219

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CS(=O)(=O)CCN(C(=O)CCl)c1ccc(CO)cc1

THO-SYG-98fc3427-3
0.219

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

MAR-TRE-a78003aa-96
0.218

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

MAR-TRE-8a25d817-76
0.217

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CC(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-16
0.217

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

MAR-TRE-a78003aa-33
0.216

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COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.215

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

MAR-TRE-87acfbcc-36
0.214

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COC(CNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-99
0.213

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CCOC(CCNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-41
0.212

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C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.212

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COC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-44
0.211

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.211

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COC(=O)CC(CNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-22
0.210

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

MAR-TRE-a78003aa-83
0.208

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COC(=O)C(C(C)=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-96
0.208

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

MAR-TRE-a78003aa-67
0.208

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

MAR-TRE-a78003aa-80
0.208

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

MAR-TRE-8a25d817-65
0.206

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COC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-49
0.205

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

MAR-TRE-a78003aa-10
0.205

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CCOC(CNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-66
0.205

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O=C(NCCC(O)CBr)c1conc1CCl

MAR-TRE-a78003aa-94
0.205

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CCC1=NCC(N(CCn2[nH]o2)C(=O)CCl)N=C1

YOI-UNK-54141b3d-1
0.205

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CCC1=NCC(N(CCn2[nH]o2)C(=O)CCl)N=C1

YOI-UNK-a3b34759-1
0.205

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O=C(NCC(O)CBr)c1conc1CCl

MAR-TRE-a78003aa-4
0.203

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CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.203

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COCCOCCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-58
0.203

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O=C(NCC(O)CF)c1conc1CCl

MAR-TRE-a78003aa-15
0.200

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

MAR-TRE-a78003aa-63
0.200

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CCC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-91
0.200

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COC(=O)C(C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-64
0.200

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.200

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CC(=O)N(C(=O)CCl)c1cncc(N)c1

DAN-PUR-19f24f0c-2
0.200

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Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.200

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O=C(NCC(O)CO)c1conc1CCl

MAR-TRE-a78003aa-23
0.200

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

MAR-TRE-36bf7dba-90
0.200

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Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.198

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

MAR-TRE-a78003aa-3
0.198

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.197

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

MAR-TRE-8a25d817-38
0.197

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COC(=O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-1
0.196

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

MAR-TRE-a78003aa-13
0.195

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CCC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-37
0.195

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

MAR-TRE-8a25d817-37
0.194

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

MAR-TRE-87acfbcc-38
0.194

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COc1cc(NC(=O)CCl)cc(OC)c1OC

MAR-TRE-6a44bbf2-88
0.194

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CN(CCNC(=O)c1cocn1)C(=O)c1c[nH]c(C(N)=O)c1

WIL-UNI-1faa9b10-43
0.193

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CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1

ALE-UNK-fca05062-9
0.193

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O=C(NCC(CBr)C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-11
0.192

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CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.192

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COC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-64
0.192

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CC(=O)OCCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-62
0.192

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

MAR-TRE-87acfbcc-27
0.192

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.192

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CCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-87
0.192

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

MAR-TRE-87acfbcc-92
0.192

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

MAR-TRE-a78003aa-69
0.192

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

MAR-TRE-423310b6-54
0.192

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O=C(NCCCO)c1conc1CCl

MAR-TRE-a78003aa-68
0.192

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CN(C(=O)CCl)c1cncnc1C(C#N)C1C(F)C1F

YOI-UNK-144e4c15-3
0.190

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

MAR-TRE-36bf7dba-36
0.190

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1C

MAK-UNK-752736de-1
0.190

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Cc1nc2sccn2c1CN(C)C(=O)c1cn2ccccc2n1

WIL-UNI-d4749f31-33
0.189

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

MAR-TRE-8a25d817-54
0.189

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

MAR-TRE-a78003aa-59
0.189

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

MAR-TRE-a78003aa-72
0.189

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CN(CCNC(=O)c1cnco1)C(=O)c1c[nH]c(C(N)=O)c1

WIL-UNI-1faa9b10-50
0.189

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COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.188

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CN(CC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)CCl

GIA-UNK-d2defdc3-9
0.188

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Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1

MAR-TRE-6a44bbf2-41
0.188

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Discussion:

Contributor: Vikas Sikervar, Syngenta - Mon, 20 Apr 2020 05:42:02 +0000