Molecule Details

MAK-UNK-7732b35b-20 View Submission
N#Cc1ncc(Oc2cccs2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(Oc2cccs2)[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(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.500

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.436

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.400

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

MAK-UNK-7732b35b-32
0.383

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.379

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.377

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.367

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.306

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.300

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

MAK-UNK-7732b35b-33
0.292

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.286

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.286

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.276

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.266

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.258

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

MAK-UNK-7732b35b-13
0.254

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.254

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.254

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.254

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

MAK-UNK-7732b35b-11
0.246

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.238

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.238

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

MAK-UNK-7732b35b-12
0.238

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.236

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.232

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.217

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.217

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.216

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.215

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NS(=O)(=O)c1ccc(N2CCC(COc3cccs3)CC2)cc1

WAR-XCH-b6889685-22
0.215

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.214

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

MAR-TRE-a3327163-35
0.203

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.200

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.200

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.200

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.198

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.197

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

MAR-TRE-0fda4e82-63
0.195

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

LON-WEI-4d77710c-70
0.195

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

LON-WEI-5e7d1b3e-70
0.195

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.194

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.192

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.192

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.190

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.190

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.190

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

MAR-TRE-87acfbcc-28
0.189

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.189

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.189

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

MAR-TRE-0fda4e82-98
0.188

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

MAR-TRE-87acfbcc-52
0.187

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.185

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.185

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

MAR-TRE-1c920f6f-53
0.185

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

MAR-TRE-3e4e6814-85
0.185

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.185

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.184

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

MAR-TRE-8190bb11-44
0.184

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

NIM-UNI-36e12f95-5
0.183

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.182

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.182

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.182

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.182

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.180

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.180

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

GAB-REV-df64cf17-16
0.180

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

MAR-TRE-14ce9fd6-83
0.180

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.179

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.179

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O=C(Oc1ccc(Cl)cc1)c1cccs1

MAR-LAB-ca4662a6-1
0.179

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

MAR-TRE-6c5ef77a-40
0.179

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.179

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

MAK-UNK-10dfa458-26
0.178

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

JOH-UNI-c7afdb96-3
0.178

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CCNc1ncc(C#N)cc1Oc1nc(-c2ccc(F)cc2)cs1

GAB-REV-df64cf17-8
0.178

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N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.177

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.176

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.175

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.173

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

MAR-TRE-a3327163-50
0.173

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N#Cc1ccc(C(=O)CCl)c2c1[nH]c(=O)n2-c1cccnc1

NIM-UNI-0ea3b7bf-3
0.172

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

MAR-TRE-6c5ef77a-43
0.172

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.172

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.171

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.171

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.171

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.171

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N#Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1

DAR-DIA-842b4336-20
0.170

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CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O

GAB-REV-df64cf17-14
0.170

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.169

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.169

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N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.169

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.169

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.169

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N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)c2cnco2)[nH]1

UNK-CYC-68f84b31-23
0.168

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CCNc1ncc(C#N)cc1N(CCC(=N)N)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-8
0.167

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.167

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.167

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

MAK-UNK-9955b1f3-10
0.167

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

GAB-REV-df64cf17-17
0.167

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Discussion:

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