Molecule Details

MAK-UNK-7732b35b-3 View Submission
N#Cc1nc(O)c[nH]1
Molecular Properties
SMILES:
N#Cc1nc(O)c[nH]1
MW: 109.03
Fraction sp3: 0.0
HBA: 3
HBD: 2
Rotatable Bonds: 0
TPSA: 72.7
cLogP: -0.01
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.429

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.429

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.429

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.333

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.289

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.278

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.277

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.273

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.250

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.250

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

MAK-UNK-7732b35b-13
0.244

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.233

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.229

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

MAK-UNK-7732b35b-12
0.224

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

ABI-SAT-30e287c1-3
0.224

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

ABI-SAT-0ecd63e8-1
0.222

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.222

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.219

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.216

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

ABI-SAT-aa268ad7-5
0.213

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

MAK-UNK-7732b35b-11
0.208

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.206

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.206

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)n[nH]1

MAR-TRE-aca67d11-82
0.203

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.200

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.200

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.200

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.200

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.200

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.200

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

ABI-SAT-aa268ad7-6
0.196

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.195

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.192

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.191

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Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.190

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.189

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.189

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.189

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.189

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.188

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

MAK-UNK-72659d64-10
0.188

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.188

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.185

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.185

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.184

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.184

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.184

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.184

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N#Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-1
0.184

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Nc1n[nH]c2cc(O)nc(O)c12

LON-WEI-5e7d1b3e-62
0.184

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Nc1n[nH]c2cc(O)nc(O)c12

LON-WEI-4d77710c-62
0.184

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

MAK-UNK-7732b35b-32
0.182

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.182

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

ABI-SAT-aa268ad7-3
0.182

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.180

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

MAK-UNK-72659d64-7
0.180

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.180

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.180

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.179

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

MAK-UNK-7732b35b-33
0.179

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

ABI-SAT-aa268ad7-4
0.179

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

DOM-UNK-a98196c8-1
0.178

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.178

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

AAR-RCN-9f0de475-1
0.178

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

MAR-TRE-a3327163-24
0.176

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

MAK-UNK-9955b1f3-17
0.176

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

MAR-TRE-14ce9fd6-83
0.176

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.174

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

MAR-TRE-6c5ef77a-52
0.174

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.174

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.173

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

MAR-TRE-6c5ef77a-89
0.173

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

MAK-UNK-72659d64-12
0.173

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

MAR-TRE-a3327163-37
0.173

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.171

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.171

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.171

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.171

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.170

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.170

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

MAK-UNK-72659d64-1
0.170

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N#Cc1c[nH]c2ccc(C(F)(F)F)cc12

ABI-SAT-aa268ad7-1
0.170

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N#Cc1c[nH]c2ccc(CF)cc12

ABI-SAT-aa268ad7-2
0.170

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.169

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

MAR-TRE-4f39ef4a-36
0.169

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.167

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.167

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

ABI-SAT-897caeb8-2
0.167

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.167

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

MAK-UNK-72659d64-16
0.167

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N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.167

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.167

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O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)n1

MAR-TRE-aca67d11-23
0.167

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

MAK-UNK-9955b1f3-9
0.167

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.164

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

MAR-TRE-87acfbcc-52
0.164

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N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.164

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

MAR-TRE-14ce9fd6-52
0.164

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

AAR-RCN-390aeb1f-1
0.163

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.163

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Discussion:

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