Molecule Details

MAK-UNK-72659d64-17 View Submission
N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1
Molecular Properties
SMILES:
N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1
MW: 377.98
Fraction sp3: 0.27
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 136.87
cLogP: 0.88
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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

MAK-UNK-72659d64-9
0.491

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

MAK-UNK-72659d64-10
0.458

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

MAK-UNK-72659d64-1
0.415

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

MAK-UNK-72659d64-3
0.392

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

MAK-UNK-72659d64-12
0.370

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

MAK-UNK-72659d64-18
0.357

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CC(=O)Nc1c(C)ccnc1NC(=O)CCl

RAF-SAT-b3ff87a1-4
0.351

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

MAK-UNK-72659d64-4
0.339

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

MAK-UNK-72659d64-2
0.321

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

MAK-UNK-72659d64-14
0.309

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.305

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

MAK-UNK-72659d64-11
0.302

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

MAK-UNK-72659d64-16
0.288

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

PRO-INS-c91ddbbd-1
0.281

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

MAK-UNK-f983951f-17
0.275

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.269

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.266

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Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCl)n1

MAR-TRE-6a44bbf2-55
0.266

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2nc(C#N)ncc2NC(=O)CCl)c1

MAK-UNK-849bee6c-26
0.264

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

MAK-UNK-f983951f-23
0.263

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

MAK-UNK-72659d64-7
0.263

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

YOI-UNK-4c10088f-2
0.262

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cc(NC(=O)CCl)nc(C#N)n2)c1

MAK-UNK-849bee6c-25
0.261

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

MAT-POS-fa06b69f-2
0.261

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

YOI-UNK-144e4c15-1
0.261

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

TAT-ENA-80bfd3e5-7
0.261

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.260

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.260

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.259

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.258

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.255

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

MAK-UNK-f983951f-14
0.255

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

MAK-UNK-f983951f-15
0.255

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

SAD-SAT-6b5a89f0-3
0.250

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.250

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

MAR-TRE-6a44bbf2-40
0.247

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

YOI-UNK-144e4c15-2
0.247

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

MAK-UNK-987948f6-7
0.247

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

MAK-UNK-72659d64-6
0.246

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.245

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.242

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.241

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.237

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.237

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O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.236

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.234

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.234

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Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.232

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

MAR-TRE-6a44bbf2-88
0.228

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N#Cc1ncn(CC(=O)Nc2ccc(Br)cc2Cl)n1

MAT-POS-e10a589d-4
0.227

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O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1

MED-COV-4280ac29-3
0.226

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.224

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.222

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.222

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O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-6a44bbf2-90
0.222

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.222

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CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N

JUL-TUD-06b2044f-9
0.220

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-5
0.220

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-6314f867-2
0.220

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.219

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.218

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CCc1nc(C2C(F)C2F)ncc1NC(=O)CCl

YOI-UNK-97f54f0c-1
0.217

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.216

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.215

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.215

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.213

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

MAR-TRE-6a44bbf2-89
0.212

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.212

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.212

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O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1

NIM-UNI-7ba87d62-4
0.212

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O=C(CCl)Nc1nc(=O)n(Cc2ccc(Br)s2)cc1-c1cccnc1

NIM-UNI-7ba87d62-5
0.212

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COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.211

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.211

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.210

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N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.210

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N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3
0.210

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N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-0fda4e82-48
0.210

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2Cl)cc1-c1cccnc1

NIM-UNI-7ba87d62-3
0.209

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Cc1ccccc1Cn1cc(-c2cccnc2)c(NC(=O)CCl)nc1=O

NIM-UNI-7ba87d62-2
0.209

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.208

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

BRU-LEF-ae0885ba-1
0.208

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

DAR-DIA-fb20be43-4
0.208

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

PAU-UNI-52c0427f-1
0.208

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.208

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.208

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.207

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

MAR-TRE-6a44bbf2-48
0.207

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

SAD-SAT-6b5a89f0-4
0.207

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.207

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

SAD-SAT-65574d3f-4
0.207

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O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.207

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CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)nc(C#N)n1

MAK-UNK-849bee6c-22
0.207

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O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.206

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.206

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.206

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.206

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.206

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.205

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.205

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.205

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Discussion:

Contributor: Maksym Voznyy - Thu, 14 May 2020 16:19:19 +0000