Molecule Details

MAK-UNK-7732b35b-18 View Submission
N#Cc1ncc(-c2ccsc2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(-c2ccsc2)[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: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.431

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.426

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.400

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.400

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

MAK-UNK-7732b35b-13
0.400

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.400

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

MAK-UNK-7732b35b-33
0.379

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.368

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.339

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.333

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.310

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.308

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.302

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.300

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.296

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

MAK-UNK-7732b35b-32
0.295

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.281

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.276

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.276

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.276

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.276

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

MAK-UNK-7732b35b-12
0.276

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.271

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.270

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

MAK-UNK-7732b35b-11
0.263

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NS(=O)(=O)c1ccc(-c2ccsc2)cc1

WAR-XCH-b72a1bbc-3
0.236

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.234

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.233

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.231

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.230

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.228

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.227

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.210

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CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1

MAK-UNK-e4a48a85-23
0.209

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.208

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.208

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.204

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.204

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.200

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.200

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

MAK-UNK-10dfa458-20
0.194

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.194

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.194

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.194

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C=S(=C)(c1ccsc1)N1CCN2CC1Nc1cnccc1C2=O

MAK-UNK-bdda130a-7
0.193

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.192

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.192

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c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.192

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.190

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.190

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.190

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.189

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.188

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

MAR-TRE-14ce9fd6-85
0.188

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.185

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.185

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.185

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.184

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C=S(=C)(c1ccsc1)N1CCN2C(=O)c3ccncc3NC2C1

MAK-UNK-bdda130a-6
0.182

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.181

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.181

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.181

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.180

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.180

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.180

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.180

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.179

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

MAR-TRE-a3327163-9
0.179

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.176

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.176

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.175

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.175

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

ANN-UNI-26382800-1
0.174

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.174

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

LON-WEI-5e7d1b3e-70
0.173

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

LON-WEI-4d77710c-70
0.173

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N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-73
0.173

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.172

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

GAB-REV-df64cf17-8
0.172

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COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)c2ccccc12

UNK-UNK-2ede4078-84
0.172

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N#CCCCn1cnc2sc3c(c2c1=O)CCCC3

MAR-TRE-1c920f6f-62
0.171

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Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.171

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(-c4ccsc4)cc3)CC2)cc1

WAR-XCH-b6889685-35
0.171

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.170

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.170

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.170

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.170

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.169

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.169

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.169

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.169

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.169

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C

SHA-THE-408e7524-6
0.169

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

MAR-TRE-a3327163-35
0.167

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.167

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1

MAR-TRE-14ce9fd6-21
0.167

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.167

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.167

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.167

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

MAR-TRE-87acfbcc-28
0.167

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Discussion:

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