Molecule Details

MAK-UNK-ed378e62-17 View Submission
N#Cc1nccc(-c2cccs2)n1
Molecular Properties
SMILES:
N#Cc1nccc(-c2cccs2)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: ✔️
Source
Enamine BB: BBV-106071945

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.462

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.420

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.415

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.397

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.397

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.397

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.393

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.390

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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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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.345

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.333

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

MAR-TRE-0fda4e82-63
0.329

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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#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.321

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.310

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.306

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.306

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.302

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.302

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.295

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.293

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.291

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.290

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.288

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.288

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

MAK-UNK-72659d64-4
0.286

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

MAK-UNK-72659d64-1
0.283

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

MAK-UNK-849bee6c-6
0.280

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.279

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.274

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.274

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.271

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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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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.257

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.254

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.246

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.246

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.242

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.234

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.234

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.232

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.231

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c1ccc(-c2cc(Sc3nnc(-c4cccs4)o3)n3ncnc3n2)cc1

LON-WEI-5e7d1b3e-76
0.230

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c1ccc(-c2cc(Sc3nnc(-c4cccs4)o3)n3ncnc3n2)cc1

LON-WEI-4d77710c-76
0.230

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

MAK-UNK-72659d64-9
0.227

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.224

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.224

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.221

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COc1ccc(-c2nc(-c3cccs3)cn2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-8
0.220

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COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-9315dc74-6
0.213

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COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-95323f67-4
0.213

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.213

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N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.211

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.210

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.210

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.210

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.205

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O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1

KEI-TRE-d5e2018a-51
0.205

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.204

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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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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.200

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.200

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.200

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O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.200

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

MAK-UNK-849bee6c-8
0.200

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.200

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.200

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.200

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

MAK-UNK-849bee6c-13
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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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.198

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.196

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.196

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

MAK-UNK-849bee6c-15
0.196

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COCCNc1oc(/C=C/c2cccs2)nc1C#N

MAR-TRE-0fda4e82-98
0.195

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

MAR-TRE-6c5ef77a-14
0.195

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

MAK-UNK-72659d64-7
0.194

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.193

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.192

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O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1

NIM-UNI-13494739-9
0.192

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.191

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
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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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.190

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.189

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.189

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.189

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.189

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.189

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.189

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.188

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.188

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O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-5e7d1b3e-25
0.188

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O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

MAT-POS-ea426761-45
0.188

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O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-4d77710c-25
0.188

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Discussion:

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