Molecule Details

MAK-UNK-6c8f5f75-5 View Submission
N#CC1C=CN(C(=O)CCl)S1(=O)=O
Molecular Properties
SMILES:
N#CC1C=CN(C(=O)CCl)S1(=O)=O
MW: 219.97
Fraction sp3: 0.33
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 78.24
cLogP: -0.2
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

AAR-POS-d2a4d1df-33

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

MAK-UNK-6c8f5f75-4
0.353

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

MAK-UNK-6c8f5f75-3
0.353

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

MAK-UNK-6c8f5f75-6
0.333

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

ASH-UNK-e28bb067-9
0.320

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

MAK-UNK-95198336-9
0.312

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

SAD-SAT-6b5a89f0-5
0.302

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

MAK-UNK-95198336-10
0.300

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

MAK-UNK-6c8f5f75-1
0.300

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

SAD-SAT-edc8a235-7
0.283

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

SAD-SAT-6b5a89f0-4
0.278

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

MAK-UNK-6ca90168-17
0.275

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

SAD-SAT-bc31ec01-2
0.271

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O=C(CCl)N1C=CC=NC1

SAD-SAT-edc8a235-8
0.269

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

MAK-UNK-6c8f5f75-2
0.263

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

DRR-IMP-38dce17f-7
0.258

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

MAK-UNK-6ca90168-14
0.258

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.256

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O=C(CCl)N1C=CCC1=O

MAK-UNK-4b073b5c-14
0.255

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

SAD-SAT-6b5a89f0-3
0.255

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

MAK-UNK-6ca90168-18
0.250

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

AAA-OOO-6ef70637-1
0.250

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

YOI-UNK-4c10088f-2
0.246

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

MAK-UNK-3f402c2b-13
0.240

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O=C(CCl)N1C=CCO1

MAK-UNK-4b073b5c-21
0.240

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O=C(CCl)N1C=CCC1

MAK-UNK-4b073b5c-15
0.240

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O=C(CCl)N1CNO1

MAK-UNK-95198336-8
0.239

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

SAD-SAT-1b030f84-4
0.238

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

SWA-SYN-6423ea73-7
0.235

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O=C(CCl)N1C=COC1

MAK-UNK-4b073b5c-22
0.235

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

SWA-SYN-d2e6fa14-7
0.235

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O=C(CCl)N1C=CSC1

MAK-UNK-4b073b5c-20
0.235

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O=C(CCl)N1C=NOC1

ASH-UNK-e28bb067-5
0.231

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O=C(CCl)N1CS(=O)(=O)CC2CSC=C21

SAD-SAT-1b030f84-7
0.231

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

AAR-POS-d2a4d1df-37
0.229

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

MAR-TRE-6a44bbf2-7
0.229

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

SAD-SAT-1b030f84-9
0.227

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

MAK-UNK-987948f6-9
0.225

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

MAK-UNK-72659d64-14
0.224

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

DRR-IMP-dff87f5e-9
0.224

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

SAD-SAT-89668ff1-4
0.224

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.222

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NC1=CN(C(=O)CCl)C(=O)C1

ASH-UNK-e28bb067-8
0.222

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O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.222

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.222

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

VIK-SYN-9a3d118a-8
0.222

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O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1

SEL-UNI-49ab05bd-2
0.219

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

MAK-UNK-987948f6-3
0.219

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NCCC(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

AHN-SAT-721e3e40-1
0.218

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

MAR-TRE-6a44bbf2-29
0.217

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O=C(CCl)N1CCO1

MAK-UNK-95198336-5
0.217

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CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.217

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.217

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.217

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

MAK-UNK-72659d64-12
0.217

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.217

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O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.216

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.216

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O=C(CCl)N1CCOC1

SAD-SAT-6b5a89f0-2
0.216

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O=C(CCl)N1CCN(S(=O)(=O)C2=CC[SH]=N2)CC1

MAK-UNK-d4768348-4
0.215

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N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-1
0.215

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.215

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

MAK-UNK-704ed37c-16
0.214

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

MAK-UNK-f983951f-14
0.214

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

MAK-UNK-f983951f-15
0.214

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.213

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O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1

SAD-SAT-5b1897b2-6
0.213

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.213

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1

JAY-UNK-11f5bdbd-1
0.212

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

MAR-TRE-6a44bbf2-92
0.212

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

SAD-SAT-3a925b8b-3
0.212

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

MAK-UNK-6ca90168-22
0.211

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.211

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.211

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

MAK-UNK-987948f6-8
0.211

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

MAK-UNK-72659d64-10
0.211

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O=C(CCl)N1CCC(N2CCN(C(=O)CCl)CC2)CC1

WAR-XCH-b0339bbe-18
0.211

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.211

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.211

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

MAK-UNK-72659d64-16
0.210

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N#Cc1cccc(N2CCN(C(=O)CCl)C(c3cccnc3)C2=O)c1

MIC-UNK-df342a3f-1
0.209

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

MAK-UNK-6ca90168-9
0.209

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O=C(CCl)N1CCN(S(=O)(=O)C2C=CC=C2F)CC1

KAT-UNK-48001bce-1
0.209

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O=C(CCl)N1CCN(S(=O)(=O)C2C=CC=C2F)CC1

KAT-MCD-525c981a-1
0.209

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

MAK-UNK-6ca90168-8
0.208

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

SAD-SAT-89668ff1-1
0.208

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

MAK-UNK-f983951f-17
0.208

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

SAD-SAT-d8079f6f-1
0.208

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CCNc1ncc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-22
0.207

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

MAK-UNK-704ed37c-15
0.207

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

MAK-UNK-704ed37c-17
0.207

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

MAK-UNK-72659d64-3
0.207

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.206

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O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-20
0.206

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

MAR-TRE-6a44bbf2-77
0.206

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

BEN-DND-76ad4ac9-8
0.206

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

MAK-UNK-6ca90168-7
0.205

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

MAK-UNK-10dfa458-40
0.205

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.205

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.205

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.205

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Discussion:

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