Molecule Details

MAK-UNK-7732b35b-14 View Submission
N#Cc1ncc(-c2cccs2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(-c2cccs2)[nH]1
MW: 175.02
Fraction sp3: 0.0
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 52.47
cLogP: 2.01
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-106075793
Mcule: MCULE-5924521570

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.431

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.415

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.400

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.400

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

MAK-UNK-7732b35b-32
0.393

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.380

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

MAK-UNK-7732b35b-13
0.380

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.341

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.321

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.310

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.310

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.310

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

MAK-UNK-7732b35b-33
0.295

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.288

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.281

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.276

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.276

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.276

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

MAK-UNK-7732b35b-11
0.268

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.259

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

MAK-UNK-7732b35b-12
0.259

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.254

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.239

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.235

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.235

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.234

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.234

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

MAR-TRE-a3327163-35
0.233

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.231

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.229

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

LON-WEI-5e7d1b3e-70
0.225

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

LON-WEI-4d77710c-70
0.225

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

MAR-TRE-0fda4e82-63
0.222

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

MAR-TRE-87acfbcc-28
0.221

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

MAR-TRE-14ce9fd6-83
0.220

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N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-44
0.214

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N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl

MAR-TRE-6c5ef77a-43
0.212

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.212

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.211

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.209

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.209

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.208

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.208

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

MAR-TRE-a3327163-20
0.208

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

MAK-UNK-9955b1f3-9
0.206

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.204

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.200

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.200

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

MAR-TRE-1c920f6f-53
0.197

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.197

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O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1

NIM-UNI-13494739-9
0.197

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.197

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.197

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.197

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

MAK-UNK-9955b1f3-17
0.197

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.197

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.196

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.196

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.196

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

MAR-TRE-3e4e6814-85
0.195

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.195

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.194

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.194

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.192

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

JOH-UNI-c7afdb96-3
0.191

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.191

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.188

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.187

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

MAR-TRE-0fda4e82-98
0.185

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.184

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.184

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.184

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.184

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.184

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N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.183

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CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.183

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C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-4
0.182

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.182

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.181

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.181

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.180

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CC(=O)c1ccc(C#N)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-5
0.179

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

MAK-UNK-9955b1f3-8
0.179

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.179

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.178

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

AGN-NEW-9315dc74-2
0.178

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

AGN-NEW-95323f67-3
0.178

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.177

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.177

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O=C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-5
0.177

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

RED-RED-10c9212c-12
0.177

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CCNc1ccc(-c2cccc(=O)[nH]2)cn1

ANN-UNI-26382800-1
0.176

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.176

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

MAK-UNK-10dfa458-21
0.176

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N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.176

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.175

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O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.175

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

MAR-TRE-6c5ef77a-40
0.175

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.175

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.175

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Discussion:

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