Molecule Details

MAK-UNK-7732b35b-7 View Submission
CSc1c[nH]c(C#N)n1
Molecular Properties
SMILES:
CSc1c[nH]c(C#N)n1
MW: 139.02
Fraction sp3: 0.2
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 52.47
cLogP: 1.0
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.429

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.421

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.421

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.318

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.297

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.282

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.268

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.256

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.235

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.233

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.231

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.231

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.229

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.226

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.226

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.225

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.225

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

MAK-UNK-7732b35b-13
0.224

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CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-85
0.220

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.218

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.218

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.216

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

MAK-UNK-7732b35b-11
0.216

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.214

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.214

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.211

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

MAK-UNK-7732b35b-32
0.211

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.211

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.210

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.209

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.208

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.208

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

MAK-UNK-7732b35b-12
0.208

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.207

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

MAK-UNK-7732b35b-33
0.207

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.206

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.200

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.197

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.196

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.196

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.195

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.195

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.193

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

MAR-TRE-14ce9fd6-52
0.193

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N#Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-1
0.192

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N#Cc1cn(C2N=CC(F)=C2F)s1

YOI-UNK-50175d1a-1
0.192

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.190

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

MAR-TRE-0fda4e82-30
0.190

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.189

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

MAR-TRE-a3327163-32
0.188

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.188

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.188

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.188

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.188

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NC(=O)c1nc(F)c[nH]c1=O

DOM-UNK-a98196c8-1
0.188

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N#Cc1c[nH]c2cc(C(N)=O)c(F)cc12

ABI-SAT-aa268ad7-4
0.186

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N#Cc1c[nH]c2c(O)cc(F)cc12

ABI-SAT-30e287c1-3
0.185

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.185

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

MAK-UNK-9955b1f3-17
0.185

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.184

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.184

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.184

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CSc1nc(N)nc(SC2C=CCCC2)c1C#N

MAR-TRE-f5c2d31c-61
0.182

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.182

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.182

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.182

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.182

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.182

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.181

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.180

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.180

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.179

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.179

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N#Cc1c[nH]c2ccc(CF)cc12

ABI-SAT-aa268ad7-2
0.179

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.178

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

MAR-TRE-4f39ef4a-36
0.177

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CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.177

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.177

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.177

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.177

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.176

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

MAK-UNK-9955b1f3-9
0.175

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.175

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.175

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.175

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.174

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.174

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N#Cc1nnc(C2=CC=CS(=N)(CC(=O)Cl)=C2)[nH]1

ABI-SAT-0ecd63e8-1
0.174

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N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.173

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.173

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.173

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.173

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.172

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CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-14ce9fd6-4
0.172

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.171

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Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.171

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.171

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CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.171

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.171

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

DRV-UNK-7620afc8-1
0.170

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Discussion:

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