Molecule Details

MAK-UNK-9b4e5ff2-5 View Submission
CNC1CC1C#N
Molecular Properties
SMILES:
CNC1CC1C#N
MW: 96.07
Fraction sp3: 0.8
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 35.82
cLogP: 0.12
Covalent Warhead: ✗
Covalent Fragment: ✔️

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.435

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.391

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.375

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.357

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.357

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CS(=O)(=O)C1CC1C#N

MAK-UNK-95198336-13
0.333

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.296

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.290

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.280

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.257

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N#CC1CC1

MAK-UNK-95198336-1
0.250

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N#CC12CC1C2

MAK-UNK-95198336-2
0.240

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.240

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.235

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.231

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.226

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.222

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.222

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.222

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.214

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.214

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.214

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.207

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.200

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.190

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CS(=O)(=O)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.190

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CC#N

MAK-UNK-4b073b5c-7
0.190

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CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.182

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.179

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.179

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CC1C(C#N)C1S(C)(=O)=O

ABI-SAT-3cb25904-5
0.176

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.172

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.171

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CC1C(C#N)C1C(N)=O

ABI-SAT-2adc218e-5
0.171

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

ABI-SAT-128a7dc3-7
0.171

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.170

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CNC1C=C(C(C2CCPC2)C2CNC(S(N)(=O)=O)C(C#N)C2)C=CN1C(=O)CCl

YOI-UNK-144e4c15-4
0.163

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.162

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.161

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.158

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CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-82
0.155

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.154

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.154

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.154

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.152

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.152

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.150

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.150

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.148

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.147

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.147

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.147

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.146

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.146

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.143

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N#CC1C(O)C1C(N)=O

ABI-SAT-2adc218e-9
0.143

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.143

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

MAK-UNK-95198336-17
0.143

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Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-5
0.141

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.140

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.140

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.140

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.140

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CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1

SAD-SAT-cefd50cc-6
0.139

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N#CCl

MAK-UNK-4b073b5c-9
0.136

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.136

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COC(=O)C1CC(Cc2cccc(C#N)c2)CCN1C(=O)CCl

MAK-UNK-10dfa458-42
0.135

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.135

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.133

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.133

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.133

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.133

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.132

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.132

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.131

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.130

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N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-19
0.130

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CC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32

SWA-SWA-8fdb1140-2
0.129

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CC(C#N)S(C)(=O)=O

ABI-SAT-e641dd33-1
0.129

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.129

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-01147c51-1
0.129

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-6
0.129

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-2084232d-3
0.129

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-5
0.129

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-8
0.129

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N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.128

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N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.128

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.128

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.128

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C=CS(=O)(=O)NC1CCN(C(C)=O)CC1

DAV-IMP-59dd6621-21
0.128

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.128

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.128

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.127

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.127

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.127

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.127

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.127

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.125

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.125

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.125

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 16:26:30 +0000