Molecule Details

MAK-UNK-6c8f5f75-4 View Submission
N#CC1C=CN(C(=O)CCl)O1
Molecular Properties
SMILES:
N#CC1C=CN(C(=O)CCl)O1
MW: 172.0
Fraction sp3: 0.33
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 53.33
cLogP: 0.4
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33

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

MAK-UNK-95198336-10
0.362

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

MAK-UNK-6c8f5f75-3
0.360

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

MAK-UNK-6c8f5f75-5
0.353

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

ASH-UNK-e28bb067-9
0.327

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O=C(CCl)N1C=CCO1

MAK-UNK-4b073b5c-21
0.326

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

MAK-UNK-95198336-9
0.319

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

SAD-SAT-6b5a89f0-4
0.308

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

MAK-UNK-6c8f5f75-1
0.306

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

MAK-UNK-6c8f5f75-2
0.291

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

SAD-SAT-edc8a235-7
0.288

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

SAD-SAT-6b5a89f0-5
0.283

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O=C(CCl)N1C=CCC1

MAK-UNK-4b073b5c-15
0.271

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O=C(CCl)N1C=COC1

MAK-UNK-4b073b5c-22
0.265

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.265

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.264

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.262

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

SAD-SAT-6b5a89f0-3
0.259

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.256

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O=C(CCl)N1c2ccccc2N(C(=O)CCl)c2ccccc21

AAA-OOO-6ef70637-1
0.255

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

MAK-UNK-6ca90168-17
0.255

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

MAK-UNK-6ca90168-18
0.255

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O=C(CCl)N1CCO1

MAK-UNK-95198336-5
0.250

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O=C(CCl)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-10
0.246

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O=C(CCl)N1CCOC1

SAD-SAT-6b5a89f0-2
0.245

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O=C(CCl)N1CNO1

MAK-UNK-95198336-8
0.244

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

DRR-IMP-38dce17f-7
0.242

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

MAK-UNK-6ca90168-14
0.242

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O=C(CCl)N1C=CSC1

MAK-UNK-4b073b5c-20
0.240

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O=C(CCl)N1C=NOC1

ASH-UNK-e28bb067-5
0.235

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O=C(CCl)N1CSCCO1

SAD-SAT-6b5a89f0-6
0.235

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.235

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

SAD-SAT-d8079f6f-1
0.235

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COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75
0.235

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O=C(CCl)N1C=CCC1=O

MAK-UNK-4b073b5c-14
0.235

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O=C(CCl)N1C=CCS1(=O)=O

MAK-UNK-6c8f5f75-6
0.235

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O=C(CCl)N1C[S+]([O-])C1

MAK-UNK-95198336-11
0.234

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

SAD-SAT-1b030f84-9
0.233

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

MAK-UNK-72659d64-3
0.232

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O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.231

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.230

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

MAK-UNK-72659d64-7
0.228

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O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.227

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.227

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-dff87f5e-9
0.227

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.227

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O=C(CCl)N1C=CC=NC1

SAD-SAT-edc8a235-8
0.226

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.225

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N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.225

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N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-bc31ec01-10
0.225

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.224

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O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.224

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.222

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.222

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.222

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CS1=NC(CC(=O)N2CCN(C(=O)CCl)CC2)C=C1

SAD-SAT-1b030f84-4
0.222

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-6423ea73-7
0.221

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.221

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Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

MAR-TRE-6a44bbf2-29
0.221

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O=C(CCl)N1CCCO1

MAK-UNK-4b073b5c-19
0.220

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O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.220

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.220

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.217

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.217

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.217

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.217

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N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.216

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O=C(CCl)N1CSCO1

MAK-UNK-4b073b5c-18
0.216

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O=C(CCl)N1CCN(S(=O)(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-3
0.215

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.215

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.214

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.214

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.214

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.214

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.214

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O=C(CCl)N1CCN(C(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-4
0.213

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.213

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

MAK-UNK-72659d64-6
0.213

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.213

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O=C(CCl)N1CCN(C(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-5
0.213

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O=C(CCl)N1CCN(C(=O)N2C=COC2)CC1

MAK-UNK-52a1ef4b-3
0.213

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Cc1ccc(C(=O)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-4
0.212

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.212

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

MAK-UNK-987948f6-5
0.212

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.211

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N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1

SAD-SAT-89668ff1-1
0.211

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NC(=O)C1CCN(C(=O)CCl)OC1

MAK-UNK-704ed37c-15
0.211

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N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.211

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NC(=O)C1CCN(C(=O)CCl)CS1

MAK-UNK-704ed37c-17
0.211

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-NA_-a03f4448-1
0.210

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-UNK-03d90bbc-1
0.210

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N#Cc1cnc(CCO)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-16
0.210

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-UNK-7ad5ab26-1
0.210

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.210

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

YOI-UNK-4c10088f-2
0.210

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N#Cc1ccc(/C=C/C2=CC(N3CC4CC3CN4C(=O)CCl)OC2=O)cc1

MAK-UNK-90d0606b-4
0.209

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O=C(CCl)N1CC2CC1CN2C(=O)c1cccs1

MAK-UNK-3f402c2b-25
0.209

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O=C(CCl)N1CCCN(C(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-8
0.209

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.209

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.208

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.208

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Discussion:

Contributor: Maksym Voznyy - Tue, 26 May 2020 03:35:14 +0000