Molecule Details

MAK-UNK-ed378e62-23 View Submission
N#Cc1nccc(Oc2ccsc2)n1
Molecular Properties
SMILES:
N#Cc1nccc(Oc2ccsc2)n1
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#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.509

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.474

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.455

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.451

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.421

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.383

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.381

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.365

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

MAK-UNK-849bee6c-13
0.357

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.333

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.327

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.327

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.306

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.304

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.303

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.299

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.298

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.292

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.288

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.286

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.284

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.277

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.274

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.270

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.270

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.270

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.269

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

MAK-UNK-72659d64-4
0.265

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

MAK-UNK-72659d64-1
0.262

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.254

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.250

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

MAK-UNK-72659d64-5
0.250

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.250

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.246

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.245

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

MAK-UNK-72659d64-8
0.239

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.236

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.231

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

MAK-UNK-7732b35b-33
0.229

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.227

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

MAK-UNK-849bee6c-6
0.222

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

MAK-UNK-212f693e-29
0.222

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.221

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.221

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.214

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.214

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.214

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

MAK-UNK-849bee6c-17
0.213

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

MAK-UNK-212f693e-26
0.211

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.210

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.209

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.206

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.206

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

MAK-UNK-212f693e-30
0.205

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.204

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.204

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.204

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.203

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.203

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

MAK-UNK-212f693e-28
0.203

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

MAK-UNK-212f693e-22
0.203

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.203

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N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3
0.202

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

MAK-UNK-849bee6c-8
0.202

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.200

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.200

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.200

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.200

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.200

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.200

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

MAK-UNK-849bee6c-15
0.198

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

WAR-XCH-b6889685-19
0.198

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.197

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.195

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.195

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

MAK-UNK-212f693e-24
0.194

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.194

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.194

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.194

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.193

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.192

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.192

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.190

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

MAR-TRE-a3327163-20
0.190

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

MAK-UNK-212f693e-25
0.189

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

MAK-UNK-212f693e-27
0.189

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.189

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.189

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.188

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

MAK-UNK-849bee6c-2
0.188

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

MAK-UNK-849bee6c-3
0.188

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CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.187

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.187

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.186

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.185

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.183

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.182

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.182

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.182

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.179

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Discussion:

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