Molecule Details

MAK-UNK-7732b35b-21 View Submission
N#Cc1ncc(Oc2ccsc2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(Oc2ccsc2)[nH]1
MW: 191.02
Fraction sp3: 0.0
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 61.7
cLogP: 2.14
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.500

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.453

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.400

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

MAK-UNK-7732b35b-33
0.383

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.383

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.379

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.379

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.312

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.310

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.306

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

MAK-UNK-7732b35b-32
0.302

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.295

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.281

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.279

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.267

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.262

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.262

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.259

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.250

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N#Cc1ncc(Cc2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-12
0.242

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.242

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.241

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.238

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.238

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.235

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.226

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.226

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.225

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.224

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

WAR-XCH-b6889685-19
0.221

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.221

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.220

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.220

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.215

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.214

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.212

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

MAK-UNK-212f693e-22
0.211

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.211

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.209

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.209

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

MAK-UNK-212f693e-24
0.203

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.203

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

MAK-UNK-212f693e-26
0.203

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.200

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.200

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.200

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.200

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.200

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O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.197

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

MAK-UNK-212f693e-29
0.197

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

MAK-UNK-212f693e-25
0.197

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

MAK-UNK-212f693e-30
0.197

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

MAK-UNK-212f693e-27
0.197

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.197

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.197

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.196

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.194

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

MAK-UNK-212f693e-28
0.194

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.194

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.192

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.192

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.192

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.191

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.189

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.189

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.188

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.187

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.187

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.186

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.186

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.185

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.185

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.183

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.182

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.182

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.182

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N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.181

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Cc1ccc(OCCC(O)c2ccsc2)cc1

MAK-UNK-acefcb18-2
0.181

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.180

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.180

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.179

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.178

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.177

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.177

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Cc1ccc(OCC(N)C(=O)c2ccsc2)cc1

MAK-UNK-acefcb18-1
0.176

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.175

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Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-4
0.175

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

MAR-TRE-a3327163-35
0.175

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.175

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COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.174

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.174

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O=C(c1cocn1)N(c1cccnc1)c1ncc(Oc2ccccc2)[nH]1

IAN-BAS-a5a0ad12-1
0.174

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.173

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.171

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.171

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.170

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.170

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.170

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.169

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

MAK-UNK-10dfa458-20
0.169

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Discussion:

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