Molecule Details

MAK-UNK-f983951f-14 View Submission
N#CC1(NC(=O)CCl)CCCCC1
Molecular Properties
SMILES:
N#CC1(NC(=O)CCl)CCCCC1
MW: 200.07
Fraction sp3: 0.78
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 52.89
cLogP: 1.57
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-08663
Enamine SCR: Z56968784
Enamine REAL: Z56968784
Mcule: MCULE-9263420224
MolPort: MolPort-002-466-104

cyanohydrin

N-C-Hal or cyano methyl

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

LON-WEI-8f408cad-3

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

MAK-UNK-f983951f-15
0.941

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

MAK-UNK-f983951f-17
0.824

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

MAK-UNK-f983951f-8
0.511

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COC(=O)C1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-20
0.404

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

MAR-TRE-6a44bbf2-25
0.368

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

MAT-POS-fa06b69f-2
0.312

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

TAT-ENA-80bfd3e5-7
0.312

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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)N1CCC(NC2(C#CC3CCCCC3)CCCCC2)CC1

WAR-XCH-b0339bbe-7
0.271

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.271

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

MAR-TRE-6a44bbf2-72
0.269

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

MAK-UNK-72659d64-2
0.268

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

MAR-TRE-6a44bbf2-35
0.262

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

MAK-UNK-6ca90168-17
0.260

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

MAK-UNK-72659d64-17
0.255

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

SAD-SAT-65574d3f-7
0.250

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

WAR-XCH-e55cba98-6
0.250

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.250

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.245

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N#CC1(NC(=O)c2ccccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-3
0.242

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.241

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

MAK-UNK-72659d64-10
0.241

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

WAR-XCH-e55cba98-7
0.241

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N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
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)CNC(=O)CC(=O)NC1CCCCC1

GIA-UNK-3f36037a-3
0.237

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

MAK-UNK-f983951f-2
0.236

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

MAK-UNK-72659d64-3
0.236

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N#CCC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-18
0.235

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.235

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.235

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N#Cc1c(NC(=O)CCl)sc2c1CCCC2

PRO-INS-c91ddbbd-1
0.234

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.234

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.232

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.231

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

MAR-TRE-6a44bbf2-84
0.231

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.228

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.226

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

MAK-UNK-72659d64-12
0.224

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N#CC1(NC(=O)c2cncnc2)CCC2(CC1)OCCO2

MAR-TRE-c317dd82-53
0.224

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

MAR-TRE-6a44bbf2-6
0.222

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.222

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

MAK-UNK-704ed37c-13
0.222

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N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.222

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.222

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.220

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

MAK-UNK-f983951f-24
0.220

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.220

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.218

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.218

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N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.218

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.217

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

GIA-UNK-d2defdc3-8
0.217

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

MAK-UNK-72659d64-18
0.217

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

WAR-XCH-72a8c209-1
0.215

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N#CC1(NC(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CCC1

KAD-UNI-877d7bed-17
0.215

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.214

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.213

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.213

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

MAT-POS-162a9720-9
0.213

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1

CHR-SOS-6c45c019-3
0.212

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

WAR-XCH-79d12f6e-8
0.211

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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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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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O=C(CCl)N1CCN(C(=O)N2CCCC2)CC1

MAK-UNK-704ed37c-10
0.208

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.207

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.206

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.206

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.206

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.205

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O=C(CCl)N1CC2CC1CN2C1(c2ccccc2)CCCCC1

MAK-UNK-5d2caa6f-12
0.205

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Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.205

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N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-1
0.205

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
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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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.204

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O=C(CCl)N1CCS(=O)(=O)CC1

SAD-SAT-bc31ec01-2
0.204

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C#CCN1CCN(C(=O)CCl)CC1

TOB-UNK-c2aba166-1
0.204

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O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.204

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Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.203

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

AHN-SAT-de2502ba-17
0.200

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O=C(CCl)N1CCO1

MAK-UNK-95198336-5
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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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.200

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O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.200

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O=C(CCl)N1CCCO1

MAK-UNK-4b073b5c-19
0.200

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O=C(CCl)N1CCC2(CC1)OCCO2

SAD-SAT-65574d3f-5
0.200

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.197

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

WAR-XCH-79d12f6e-9
0.197

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Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.197

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.197

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

VIK-SYN-9a3d118a-1
0.196

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.196

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.196

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O=C(CCl)N1CSCO1

MAK-UNK-4b073b5c-18
0.196

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Discussion:

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