Molecule Details

MAK-UNK-f983951f-20 View Submission
COC(=O)C1(NC(=O)CCl)CCCCC1
Molecular Properties
SMILES:
COC(=O)C1(NC(=O)CCl)CCCCC1
MW: 233.08
Fraction sp3: 0.8
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 55.4
cLogP: 1.22
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-46951
Enamine SCR: Z561187086
Enamine REAL: Z561187086
Mcule: MCULE-3892898372
MolPort: MolPort-023-314-297

Ester

Long aliphatic chain

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.404

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.375

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.348

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Cc1nc(C2(NC(=O)CCl)CCCCC2)no1

MAR-TRE-6a44bbf2-25
0.345

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COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1

MAR-TRE-e82e6c98-41
0.317

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

TAT-ENA-80bfd3e5-7
0.292

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

MAT-POS-fa06b69f-2
0.292

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O=C(CCl)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-1
0.292

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.271

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

MAR-TRE-6a44bbf2-88
0.264

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

MAR-TRE-6a44bbf2-35
0.262

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.259

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O=C(CCl)NC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-72
0.250

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2

MAR-TRE-6a44bbf2-84
0.250

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.250

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.245

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

MAT-POS-162a9720-9
0.239

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.239

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.239

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.238

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O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-2
0.236

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.234

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.233

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COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-9d18ae8c-72
0.231

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O=C(CCl)NCC(=O)N1CCCC1

SAD-SAT-65574d3f-7
0.226

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.222

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O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-6
0.222

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COC(=O)C1(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CCCC1

ALP-POS-88a7a97e-36
0.221

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.220

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O=C(CCl)NC(=O)NC1CC1

MAK-UNK-f983951f-24
0.220

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O=C(CCl)N1CCC(NC2(C#CC3CCCCC3)CCCCC2)CC1

WAR-XCH-b0339bbe-7
0.219

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CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.218

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COC(=O)C1(CO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-5
0.217

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CC(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-987948f6-5
0.216

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COC(=O)C1(O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-1
0.215

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COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.214

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Cc1ncc(C2(N3CCN(C(=O)CCl)CC3)CCCCC2)s1

WAR-XCH-79d12f6e-9
0.214

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.212

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.212

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CNC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-704ed37c-12
0.212

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.211

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COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1

WAR-XCH-72a8c209-3
0.211

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Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1

WAR-XCH-e55cba98-7
0.210

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.210

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O=C(CCl)N1CCN(C(=O)CCl)CC1

SAD-SAT-1b030f84-9
0.209

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O=C(CCl)N1CCN(C2(c3ccccc3)CCCCC2)CC1

WAR-XCH-79d12f6e-7
0.209

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COC(=O)C1(CC(=O)O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-11
0.208

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COC(=O)C1(CCO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-6
0.208

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COC(=O)C1(CCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-9
0.208

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CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21
0.208

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COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-4de5abb1-2
0.208

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.208

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Cc1ncc(C2(N3CC4CC3CN4C(=O)CCl)CCCCC2)s1

MAK-UNK-10799360-1
0.208

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CC(=O)c1cc2c(cc1NC(=O)CCl)OCO2

MAR-TRE-6a44bbf2-60
0.206

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COC(=O)C1(N)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-2
0.206

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C=CCC1(C(=O)OC)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-4
0.205

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O=C(CCl)N1CC2CC1CN2C1(c2ccccc2)CCCCC1

MAK-UNK-5d2caa6f-12
0.205

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O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.205

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.205

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.204

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O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.204

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.203

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COC(=O)C1(C=O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-3
0.203

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCCC12

DAV-CRI-eab5efcb-2
0.203

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

MAR-TRE-6a44bbf2-76
0.203

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COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.203

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.203

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COC(=O)C1(CCC(=O)O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-12
0.203

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COC(=O)C1(CCCO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-7
0.203

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COC(=O)C1(CCCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-10
0.203

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O=C(CCl)N1CCC(NC2(C#CC3CCCCN3)CCCCC2)CC1

WAR-XCH-e55cba98-6
0.203

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O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.200

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O=C(CCl)NCC(=O)C1CCCN1C(=O)C1CCCCC1

GIA-UNK-d2defdc3-8
0.200

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COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42
0.200

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CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-56
0.200

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O=C(CCl)N1CCCO1

MAK-UNK-4b073b5c-19
0.200

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.200

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O=C(CCl)N1CCC2(CC1)OCCO2

SAD-SAT-65574d3f-5
0.200

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O=C(CCl)N1CCN(C(=O)N2CCCCCC2)CC1

MAK-UNK-704ed37c-13
0.200

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CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-1
0.200

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CCNC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-2
0.200

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

AHN-SAT-de2502ba-17
0.200

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N#Cc1ccc(NC(=O)CC2(c3cccc(Cl)c3)CCCCC2)nc1

WAR-XCH-72a8c209-1
0.200

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CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-4
0.200

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O=C(CCl)N1CCO1

MAK-UNK-95198336-5
0.200

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.200

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl

AHN-SAT-de2502ba-18
0.200

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COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O

MAR-TRE-4b834d9a-62
0.200

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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.200

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2c(c1)C(CCNC(C)=O)=CC2

DAR-DIA-fb20be43-13
0.198

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Cc1nc(CCNC(=O)C2(c3ccc(Cl)c(Cl)c3)CC2)co1

JUL-TUD-06b2044f-144
0.197

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.197

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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-10
0.197

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O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.197

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N#Cc1nc(CNC(=O)CCl)c(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-18
0.197

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O=C(CCl)CNC(=O)CC(=O)NC1CCCCC1

GIA-UNK-3f36037a-3
0.197

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.196

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.196

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.196

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CNC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-2
0.196

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 22:52:10 +0000