Molecule Details

MAK-UNK-ed378e62-36 View Submission
CN(c1cnc(C#N)nc1)c1cccs1
Molecular Properties
SMILES:
CN(c1cnc(C#N)nc1)c1cccs1
MW: 216.05
Fraction sp3: 0.1
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 52.81
cLogP: 2.18
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.500

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.474

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

MAK-UNK-7732b35b-32
0.464

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.451

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.431

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.393

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.393

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.393

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.375

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

MAK-UNK-72659d64-7
0.357

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.345

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.328

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.327

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.327

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.327

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.319

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.319

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.319

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.319

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

MAK-UNK-849bee6c-14
0.316

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.305

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.304

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.300

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.292

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

MAK-UNK-72659d64-6
0.290

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.288

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.288

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.283

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.277

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.277

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.274

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.273

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.266

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.263

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.261

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.259

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

MAK-UNK-7732b35b-33
0.258

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.258

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.255

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

AAR-RCN-67438d21-1
0.254

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.246

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.242

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.242

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.241

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

MAK-UNK-72659d64-2
0.238

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.237

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

MAK-UNK-849bee6c-7
0.235

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

MAK-UNK-849bee6c-9
0.232

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

LON-WEI-5e7d1b3e-70
0.230

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

LON-WEI-4d77710c-70
0.230

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

MAK-UNK-72659d64-3
0.230

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

MAK-UNK-72659d64-13
0.229

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.228

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.224

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.222

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.222

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

MAK-UNK-72659d64-15
0.219

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.219

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

MAK-UNK-849bee6c-4
0.218

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

MAK-UNK-849bee6c-12
0.218

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

MAR-TRE-1c920f6f-53
0.218

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.216

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccs1

WAR-XCH-b6889685-3
0.212

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

MAK-UNK-9955b1f3-5
0.212

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CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.209

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

MAK-UNK-72659d64-14
0.206

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

MAK-UNK-72659d64-5
0.206

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

MAR-TRE-0fda4e82-98
0.205

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

MAK-UNK-849bee6c-16
0.205

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.204

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.204

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.203

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.203

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N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.202

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

MAK-UNK-72659d64-8
0.197

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

MAR-TRE-6c5ef77a-40
0.195

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.194

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

MAK-UNK-72659d64-16
0.194

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

VIK-SYN-9a3d118a-8
0.192

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.192

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.192

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

MAK-UNK-849bee6c-15
0.191

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.190

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

MAR-TRE-a3327163-35
0.190

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O=C(CCCc1nc(O)oc1CCl)c1cccs1

MAR-TRE-8a25d817-55
0.190

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.189

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.189

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.186

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

MAK-UNK-72659d64-9
0.186

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.186

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.185

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.185

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.185

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

MAR-TRE-0fda4e82-63
0.184

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.183

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

MAR-TRE-a3327163-20
0.183

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O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1

RED-RED-10c9212c-12
0.183

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COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1

AGN-NEW-95323f67-3
0.183

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COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1

AGN-NEW-9315dc74-2
0.183

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

MAR-TRE-14ce9fd6-83
0.182

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Discussion:

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