Molecule Details

MAK-UNK-f983951f-17 View Submission
N#CC1(NC(=O)CCl)CCC1
Molecular Properties
SMILES:
N#CC1(NC(=O)CCl)CCC1
MW: 172.04
Fraction sp3: 0.71
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 52.89
cLogP: 0.79
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-47217
Enamine SCR: Z316118662
Mcule: MCULE-4379365965
MolPort: MolPort-004-291-390

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)CCCCC1

MAK-UNK-f983951f-14
0.824

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

MAK-UNK-f983951f-15
0.824

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

MAK-UNK-f983951f-8
0.391

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

MAK-UNK-f983951f-20
0.348

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

MAK-UNK-f983951f-1
0.318

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

MAR-TRE-6a44bbf2-25
0.298

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

MAK-UNK-72659d64-2
0.288

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.275

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

MAK-UNK-72659d64-17
0.275

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

SAD-SAT-65574d3f-7
0.271

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

MAT-POS-fa06b69f-2
0.270

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

TAT-ENA-80bfd3e5-7
0.270

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.267

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

MAR-TRE-6a44bbf2-72
0.266

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

MAK-UNK-72659d64-10
0.260

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

WIL-NOV-649f4ed0-3
0.259

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

MAK-UNK-6ca90168-17
0.255

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

MAK-UNK-72659d64-3
0.255

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

MAK-UNK-f983951f-2
0.255

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

MAK-UNK-f983951f-23
0.250

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

PRO-INS-c91ddbbd-1
0.250

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

MAK-UNK-72659d64-9
0.241

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

MAK-UNK-72659d64-12
0.241

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.239

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

MAK-UNK-95198336-9
0.239

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

MAK-UNK-f983951f-24
0.239

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

MAR-TRE-c317dd82-53
0.238

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

MAK-UNK-72659d64-1
0.236

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

SAD-SAT-6b5a89f0-4
0.235

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

YOI-UNK-144e4c15-2
0.235

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

MAT-POS-590ac91e-15
0.234

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

MAT-POS-162a9720-9
0.233

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

GIA-UNK-3f36037a-3
0.232

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

MAK-UNK-72659d64-18
0.232

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.231

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

MAK-UNK-6ca90168-18
0.229

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

MAK-UNK-6c8f5f75-1
0.229

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

MAK-UNK-95198336-10
0.229

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.228

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

YOI-UNK-4c10088f-2
0.228

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

MAR-TRE-6a44bbf2-84
0.226

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

ASH-UNK-e28bb067-9
0.224

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

KAD-UNI-877d7bed-17
0.223

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.222

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

MAK-UNK-6c8f5f75-2
0.222

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

MAK-UNK-72659d64-4
0.220

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O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.220

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

MAR-TRE-6a44bbf2-35
0.219

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

MAR-TRE-6a44bbf2-40
0.217

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

MAR-TRE-6a44bbf2-6
0.217

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

SAD-SAT-edc8a235-7
0.216

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

WAR-XCH-b0339bbe-7
0.214

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.214

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.213

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

YOI-UNK-144e4c15-1
0.212

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

SAD-SAT-6b5a89f0-5
0.212

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

MAK-UNK-6c8f5f75-3
0.212

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

SAD-SAT-6b5a89f0-3
0.212

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

MAK-UNK-72659d64-11
0.210

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

MAK-UNK-6c8f5f75-5
0.208

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.205

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.205

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.204

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

MAK-UNK-72659d64-14
0.204

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

CHA-KIN-ceadbd93-5
0.200

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.200

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N#Cc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-7
0.200

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

MAK-UNK-6ca90168-14
0.200

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.200

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

SAD-SAT-1b030f84-9
0.200

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

MAK-UNK-704ed37c-10
0.200

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

DRR-IMP-38dce17f-7
0.200

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.200

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

WIL-NOV-649f4ed0-1
0.200

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N#CC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-69786b79-4
0.198

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

WAR-XCH-e55cba98-6
0.197

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

DAV-CRI-eab5efcb-2
0.197

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CC(=O)N1C2CC([C@@H]1CC(N)=O)N(C(=O)CCl)C2

MAK-UNK-ec98eaf6-29
0.197

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O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

MAR-TRE-6a44bbf2-89
0.197

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

TOB-UNK-c2aba166-1
0.196

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

SAD-SAT-bc31ec01-2
0.196

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.195

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O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.195

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.195

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

GIA-UNK-d2defdc3-8
0.194

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.194

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.194

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26
0.194

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O=C(CCl)N1CCC2(CC1)OCCO2

SAD-SAT-65574d3f-5
0.192

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

MAK-UNK-704ed37c-13
0.192

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O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.191

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O=C(CCl)N1CCCO1

MAK-UNK-4b073b5c-19
0.191

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O=C(CCl)N1CCO1

MAK-UNK-95198336-5
0.190

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

WAR-XCH-e55cba98-7
0.190

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

MAK-UNK-72659d64-16
0.190

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O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.190

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

MAK-UNK-72659d64-6
0.190

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N#Cc1cnc(NCO)cc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-3
0.189

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.189

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

MAK-UNK-6c8f5f75-4
0.189

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Discussion:

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