Molecule Details

MAK-UNK-ed378e62-18 View Submission
N#Cc1nccc(-c2ccsc2)n1
Molecular Properties
SMILES:
N#Cc1nccc(-c2ccsc2)n1
MW: 187.02
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 49.57
cLogP: 2.08
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.462

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.421

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.421

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.420

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.415

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.390

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.371

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.370

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.362

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.362

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.360

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.340

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.339

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.328

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.328

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.327

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.327

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.312

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.310

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.306

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

MAK-UNK-72659d64-1
0.305

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.302

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.300

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.298

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.296

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.295

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.293

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.293

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.293

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

MAK-UNK-72659d64-4
0.286

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.278

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.274

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.274

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.273

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.271

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.270

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

MAK-UNK-72659d64-5
0.270

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

MAK-UNK-72659d64-8
0.258

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.246

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.246

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.246

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.238

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.238

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.238

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NS(=O)(=O)c1ccc(-c2ccsc2)cc1

WAR-XCH-b72a1bbc-3
0.232

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.226

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.224

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.224

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.219

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.218

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.214

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.213

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.210

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.210

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.207

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.206

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O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1

LON-WEI-4d77710c-71
0.203

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O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1

LON-WEI-5e7d1b3e-71
0.203

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

MAK-UNK-72659d64-13
0.200

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.200

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.200

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.200

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.200

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.200

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.198

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.198

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.198

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.198

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.192

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.190

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.190

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.189

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.189

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.189

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.189

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.189

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.188

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.188

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.187

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.186

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.185

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CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.184

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.183

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.183

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.183

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.182

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.182

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

MAK-UNK-72659d64-10
0.180

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.180

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.180

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CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1

MAK-UNK-e4a48a85-23
0.180

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.179

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.177

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.177

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.176

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Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.176

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NC#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-26
0.176

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.175

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.174

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.174

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 02:44:11 +0000