Molecule Details

MAK-UNK-7732b35b-5 View Submission
COc1c[nH]c(C#N)n1
Molecular Properties
SMILES:
COc1c[nH]c(C#N)n1
MW: 123.04
Fraction sp3: 0.2
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 61.7
cLogP: 0.29
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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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.421

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.421

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.368

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.318

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.316

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

AAR-RCN-390aeb1f-1
0.298

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.297

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.268

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.268

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

MAK-UNK-7732b35b-11
0.265

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

MAK-UNK-7732b35b-33
0.250

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

MAK-UNK-7732b35b-13
0.250

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.241

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.236

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.235

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.234

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

MAK-UNK-7732b35b-32
0.232

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

MAK-UNK-7732b35b-12
0.231

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.225

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

MAR-TRE-a3327163-39
0.218

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.216

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

AAR-RCN-9f0de475-1
0.213

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.211

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.209

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.208

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.208

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.206

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.205

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.204

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.200

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.196

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.196

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.196

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.196

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.195

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.195

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.194

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.193

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.193

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.192

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.190

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

MAR-TRE-6c5ef77a-87
0.190

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.188

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.188

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.188

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

DOM-UNK-a98196c8-1
0.188

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.186

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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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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.185

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COc1cccc(-c2nc(CC#N)n[nH]2)c1

MAR-TRE-0fda4e82-65
0.185

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.184

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.184

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.184

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.183

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COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.182

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.182

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.182

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.182

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COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.182

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.182

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.180

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.179

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.179

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COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.179

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
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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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.177

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.176

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

MAR-TRE-6c5ef77a-71
0.176

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.176

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

MAK-UNK-9955b1f3-9
0.175

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.175

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

MAR-TRE-6c5ef77a-25
0.175

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.175

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.175

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.174

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

MAR-TRE-a3327163-95
0.174

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.173

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

ABI-SAT-aa268ad7-5
0.173

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

MAR-TRE-85681e92-35
0.172

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COc1cc(OC)nc(-n2ccn(C)c2=[Au+]Cl)n1

MAR-TRE-4f39ef4a-73
0.172

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COc1cc(C2(C#N)CCCC2)ccc1O

MAR-TRE-14ce9fd6-32
0.172

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COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1

LON-WEI-1908424e-6
0.172

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COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.171

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

MAR-TRE-a3327163-93
0.171

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

MAR-TRE-0fda4e82-82
0.171

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

MAK-UNK-95198336-17
0.171

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.171

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.171

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N#Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-1
0.170

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.169

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COCc1cc(C)nc(SCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-18
0.169

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.169

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CCc1nc(SCC(=O)OC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-23
0.169

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COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1

MAR-TRE-14ce9fd6-9
0.169

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COCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-58
0.169

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.167

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Discussion:

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