Molecule Details

MAK-UNK-7732b35b-17 View Submission
N#Cc1nccn1-c1ccsc1
Molecular Properties
SMILES:
N#Cc1nccn1-c1ccsc1
MW: 175.02
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 41.61
cLogP: 1.81
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.423

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.276

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.273

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.271

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.262

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.259

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.254

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.254

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.254

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.250

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.250

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.250

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.250

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.246

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.246

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.242

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.242

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CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.239

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N#Cc1nccn1CCCc1cccc(Cl)c1

AAR-RCN-845f9611-1
0.239

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

MAK-UNK-7732b35b-33
0.231

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.219

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.211

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.208

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

MAT-POS-ea426761-50
0.208

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Cc1ccncc1-n1ccnc1C

IND-SYN-2c708b29-1
0.207

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.204

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.200

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.196

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.194

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

MAK-UNK-10dfa458-20
0.194

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.194

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.193

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.192

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.191

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

MAK-UNK-10dfa458-46
0.191

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.190

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.190

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.190

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.190

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.190

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.189

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.189

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.189

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CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.188

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.186

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.186

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

MAR-TRE-6c5ef77a-20
0.185

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.184

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.183

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.182

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

WAR-XCH-b6889685-19
0.182

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.180

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.180

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.179

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.179

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.179

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.179

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.178

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.178

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.177

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.177

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N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-02570321-1
0.177

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

MAR-TRE-0fda4e82-63
0.176

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.176

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.176

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.175

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

MAR-TRE-6c5ef77a-22
0.175

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

MAR-TRE-a3327163-20
0.175

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-82e3a7c7-7
0.175

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-c7881798-8
0.175

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.175

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

MAK-UNK-9955b1f3-17
0.175

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.175

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.174

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.174

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.174

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.173

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

MAK-UNK-6ca90168-22
0.173

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c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.172

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.172

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.172

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O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.172

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O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.172

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.172

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.172

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.171

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.171

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.171

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.171

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.171

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.171

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.171

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.169

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.169

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.169

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Cn1ccn(-c2nc(C#N)c(C#N)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-36
0.169

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.169

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.169

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.169

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COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.169

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Discussion:

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