Molecule Details

MAK-UNK-7732b35b-33 View Submission
CN(c1ccsc1)c1cnc(C#N)[nH]1
Molecular Properties
SMILES:
CN(c1ccsc1)c1cnc(C#N)[nH]1
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(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.518

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.473

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.403

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.383

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.379

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.361

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.361

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.347

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.302

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

MAK-UNK-7732b35b-11
0.300

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.295

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.292

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.292

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.290

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.270

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.267

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.262

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.258

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.254

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.254

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

MAK-UNK-7732b35b-12
0.250

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.250

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.250

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.246

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

MAK-UNK-7732b35b-13
0.246

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.231

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.230

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.229

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

PET-SGC-cb62ec31-1
0.227

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.226

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.226

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

GAB-REV-df64cf17-11
0.225

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

GAB-REV-df64cf17-4
0.222

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

GAB-REV-df64cf17-17
0.220

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

GAB-REV-df64cf17-16
0.216

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.214

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.214

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.214

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.211

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.211

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.210

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.209

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.208

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.208

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.207

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.206

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.203

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

BEN-BAS-d50bea19-1
0.202

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

GAB-REV-df64cf17-8
0.200

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

MAR-TRE-85681e92-35
0.200

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

VIK-SYN-9a3d118a-8
0.200

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.200

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.197

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.197

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.197

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.195

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.194

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.194

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.193

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.191

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.191

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.190

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.190

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.190

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.190

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.189

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Cc1ccc(OCCC(O)c2ccsc2)cc1

MAK-UNK-acefcb18-2
0.189

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.188

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Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.188

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.188

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.188

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.186

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.186

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

MAK-UNK-9955b1f3-5
0.186

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

MAK-UNK-72659d64-6
0.186

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-77
0.185

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Cc1ccc(OCC(N)C(=O)c2ccsc2)cc1

MAK-UNK-acefcb18-1
0.184

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

MAR-TRE-87acfbcc-82
0.184

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

MAR-TRE-87acfbcc-27
0.184

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.184

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

MAR-TRE-14ce9fd6-52
0.183

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Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-4
0.183

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

MAR-TRE-87acfbcc-52
0.182

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.182

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CCNc1ncc(C#N)cc1-c1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-7
0.182

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.182

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

MAT-POS-b5746674-119
0.182

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.182

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

GAB-REV-df64cf17-10
0.181

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.180

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.180

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.179

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.179

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.179

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CN(c1cncnc1)C(CC(=O)O)C(=O)O

MAR-TRE-85681e92-65
0.179

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-7
0.179

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

GAB-REV-df64cf17-14
0.179

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

PET-UNK-7374c256-1
0.179

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.179

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.179

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Discussion:

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