Molecule Details

MAK-UNK-7732b35b-32 View Submission
CN(c1cnc(C#N)[nH]1)c1cccs1
Molecular Properties
SMILES:
CN(c1cnc(C#N)[nH]1)c1cccs1
MW: 204.05
Fraction sp3: 0.11
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 55.71
cLogP: 2.11
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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

MAK-UNK-7732b35b-33
0.518

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.464

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.410

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.397

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.393

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.383

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.361

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.354

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

MAK-UNK-7732b35b-11
0.305

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.302

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.295

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.290

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.281

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.281

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.274

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.271

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.270

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

MAK-UNK-7732b35b-12
0.254

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

MAK-UNK-7732b35b-13
0.250

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.250

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.250

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

GAB-REV-df64cf17-16
0.247

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.246

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.234

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.232

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.232

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.232

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.231

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.230

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CCNc1ncc(C#N)cc1N(C)Cc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-4
0.225

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.222

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.218

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.218

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.217

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.215

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.214

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CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1

GAB-REV-df64cf17-11
0.213

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.213

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.213

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

MAR-TRE-1c920f6f-53
0.212

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.212

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.211

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.211

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

LON-WEI-4d77710c-70
0.208

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

LON-WEI-5e7d1b3e-70
0.208

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.208

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.208

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

GAB-REV-df64cf17-17
0.207

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.206

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CC#Cc1ncc(N(C(=O)CC(C)C)c2cccnc2)[nH]1

BEN-BAS-d50bea19-1
0.205

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.204

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.203

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

MAR-TRE-87acfbcc-28
0.203

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.203

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

MAR-TRE-0fda4e82-98
0.200

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

MAR-TRE-87acfbcc-52
0.200

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.200

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
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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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.196

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.196

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.194

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.193

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccs1

WAR-XCH-b6889685-3
0.193

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.192

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.191

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

AGN-NEW-9315dc74-2
0.191

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

AGN-NEW-95323f67-3
0.191

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.191

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

MAR-TRE-6c5ef77a-40
0.190

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.190

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.190

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CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-13
0.190

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.190

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.190

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

GAB-REV-df64cf17-8
0.189

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.188

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

MAR-TRE-6c5ef77a-20
0.188

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.187

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.187

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CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-29
0.186

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

MAR-TRE-6c5ef77a-14
0.186

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.186

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.186

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.185

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.185

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

MAR-TRE-a3327163-35
0.185

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.185

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.185

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.184

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.184

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CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.184

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.184

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.183

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N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.183

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

MAR-TRE-0fda4e82-6
0.183

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

MAR-TRE-3e4e6814-85
0.183

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

MAK-UNK-9955b1f3-10
0.182

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Cc1nc(-c2ccccc2)cc(N2CCN(S(=O)(=O)c3cccs3)CC2)n1

JAR-KUA-8c13982c-2
0.182

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Discussion:

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