Molecule Details

MAK-UNK-ed378e62-31 View Submission
N#Cc1ncc(Oc2ccsc2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Oc2ccsc2)cn1
MW: 203.02
Fraction sp3: 0.0
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 58.8
cLogP: 2.2
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.500

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.471

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.455

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.453

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.442

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.429

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.423

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.409

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.409

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.404

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.396

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.341

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.341

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.339

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.328

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.321

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

MAK-UNK-849bee6c-12
0.321

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.319

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.316

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.311

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.311

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.311

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.306

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.298

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.293

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.292

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.291

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

MAK-UNK-7732b35b-33
0.290

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.278

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.276

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.270

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.269

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.262

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.262

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.260

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

MAK-UNK-72659d64-7
0.259

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.254

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.250

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.250

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.250

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

AAR-RCN-67438d21-1
0.246

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

MAK-UNK-72659d64-6
0.242

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

MAK-UNK-72659d64-3
0.241

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

MAK-UNK-212f693e-22
0.239

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.238

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.236

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.231

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

MAK-UNK-72659d64-2
0.230

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.229

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.227

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.226

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.222

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.221

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O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.221

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.219

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.219

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.218

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.217

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.216

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

MAK-UNK-7732b35b-32
0.215

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.214

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NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1

WAR-XCH-b6889685-19
0.213

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.212

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.212

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.212

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.212

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.212

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

MAK-UNK-212f693e-26
0.211

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.211

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.210

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.209

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.209

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.207

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.206

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

MAK-UNK-212f693e-29
0.206

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.206

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O=CC(=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-30
0.206

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N=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-25
0.206

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O=C(C=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-27
0.206

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.203

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

MAK-UNK-849bee6c-14
0.202

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.200

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.200

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.200

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

MAK-UNK-849bee6c-16
0.198

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

MAK-UNK-849bee6c-7
0.198

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.197

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.197

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

MAK-UNK-849bee6c-9
0.195

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

MAK-UNK-72659d64-15
0.194

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.194

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.194

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.194

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.193

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.192

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.191

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O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.189

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.186

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

MAK-UNK-72659d64-11
0.186

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

MAK-UNK-72659d64-13
0.186

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Discussion:

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