Molecule Details

MAK-UNK-ed378e62-28 View Submission
N#Cc1ncc(Cc2cccs2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Cc2cccs2)cn1
MW: 201.04
Fraction sp3: 0.1
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 49.57
cLogP: 2.0
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.500

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.446

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.420

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.420

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.393

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.389

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.382

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.382

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.340

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.333

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.333

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.321

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.316

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.316

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.312

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.310

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

MAK-UNK-72659d64-2
0.310

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.304

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.304

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.304

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

MAK-UNK-72659d64-6
0.300

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

MAK-UNK-7732b35b-32
0.290

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.288

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.286

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.286

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.286

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.286

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.283

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.281

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.276

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.273

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.266

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.264

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.263

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.263

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.262

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.259

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

MAK-UNK-72659d64-3
0.259

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

MAK-UNK-72659d64-7
0.254

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.254

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.254

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.253

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.250

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.250

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.250

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.246

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.238

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.231

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.226

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.225

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.224

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.224

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.224

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.222

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.219

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.219

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.219

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3cccs3)c2)nc1

MAR-TRE-3e4e6814-85
0.218

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.215

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

MAR-TRE-6c5ef77a-40
0.215

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.214

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.214

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.212

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

MAR-TRE-0fda4e82-98
0.210

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.210

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.210

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.209

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.209

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.209

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

MAK-UNK-7732b35b-33
0.209

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.209

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.209

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.209

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.209

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.208

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.206

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.205

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.203

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O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.203

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CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-32
0.202

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

MAK-UNK-72659d64-11
0.200

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.200

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

MAR-TRE-14ce9fd6-83
0.200

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.200

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CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.200

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CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.200

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.197

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.197

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.196

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.196

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

MAR-TRE-a3327163-35
0.195

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NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1

WAR-XCH-b6889685-46
0.195

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.192

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

MAR-TRE-1c920f6f-53
0.192

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

MAK-UNK-72659d64-15
0.192

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.192

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

MAK-UNK-72659d64-4
0.191

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.191

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

MAK-UNK-72659d64-9
0.191

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C=CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-8
0.191

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Discussion:

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