Molecule Details

MAK-UNK-ed378e62-19 View Submission
N#Cc1nccc(Cc2cccs2)n1
Molecular Properties
SMILES:
N#Cc1nccc(Cc2cccs2)n1
MW: 201.04
Fraction sp3: 0.1
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 49.57
cLogP: 2.0
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.474

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.446

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.397

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.387

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.387

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.365

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.360

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.359

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.354

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.328

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.327

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.327

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.327

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.303

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.303

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.299

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.298

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.298

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.290

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.288

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.286

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.286

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.281

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.273

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.271

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.270

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.270

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.269

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.269

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.266

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.258

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.258

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.254

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.250

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.250

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

MAK-UNK-10dfa458-21
0.243

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.242

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.234

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.226

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Nc1ccnc(N2CCC3(CC2)CN(C(=O)Cc2cccs2)CCO3)n1

MAR-TRE-dab8f6ea-4
0.226

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.226

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

MAR-TRE-a3327163-20
0.220

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.217

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.217

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.215

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

MAK-UNK-7732b35b-32
0.214

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.213

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.212

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.212

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

MAR-TRE-0fda4e82-98
0.212

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

MAR-TRE-1c920f6f-53
0.210

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.209

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.209

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.209

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.206

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O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.205

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

MAR-TRE-0fda4e82-63
0.205

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.204

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.203

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.200

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.200

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.200

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.198

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NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1

WAR-XCH-b6889685-46
0.198

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Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccs3)n2)cc1

MAR-TRE-f5c2d31c-45
0.195

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

WAR-XCH-b6889685-22
0.195

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.194

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.194

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.194

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.194

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.194

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

MAR-TRE-3e4e6814-85
0.194

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COCc1nc2c(NC(=O)Cc3cccs3)cccn2n1

MAR-TRE-74c6519b-97
0.193

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.193

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.193

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.192

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-61
0.192

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.192

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Cn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-7
0.191

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.190

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.190

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.190

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COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-9315dc74-6
0.189

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COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-95323f67-4
0.189

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc(F)cc1

MAR-TRE-04c86cea-29
0.189

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

JOH-UNI-c7afdb96-3
0.189

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CCn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-40
0.189

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.188

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.188

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O=C(CC(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc(Oc2ncccn2)cc1

MAK-UNK-b1d4dcd7-2
0.188

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.188

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CCNc1ncc(C#N)cc1Cc1ccc2c(n1)C(=O)NC2

MAK-UNK-516d8086-19
0.187

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Cc1cccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-3
0.186

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CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.186

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.185

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.184

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

MAR-TRE-6c5ef77a-14
0.184

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Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1

MAR-TRE-4b834d9a-47
0.184

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CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12

MAT-POS-b5746674-84
0.183

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CN(C)CCCN(Cc1cccs1)C(=O)Cc1cncc2ccccc12

ALP-POS-64a710fa-2
0.183

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 02:44:11 +0000