Molecule Details

MAK-UNK-9b4e5ff2-8 View Submission
N#CC1CNC1
Molecular Properties
SMILES:
N#CC1CNC1
MW: 82.05
Fraction sp3: 0.75
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 35.82
cLogP: -0.27
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-206282
Mcule: MCULE-6516721657
MolPort: MolPort-003-982-144

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

LON-WEI-8f408cad-3

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N#CC1CC1

MAK-UNK-95198336-1
0.471

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.421

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.381

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.370

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.364

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

MAK-UNK-95198336-12
0.321

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.286

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.286

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.281

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.273

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.273

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.273

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.273

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.250

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.250

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.242

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.238

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N#CC12CC1C2

MAK-UNK-95198336-2
0.238

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

MAK-UNK-95198336-9
0.235

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

ABI-SAT-128a7dc3-9
0.231

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

ABI-SAT-128a7dc3-7
0.229

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.222

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.222

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.222

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

MAK-UNK-6c8f5f75-1
0.222

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.222

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.222

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

ABI-SAT-2adc218e-10
0.219

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

ABI-SAT-3cb25904-2
0.216

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.214

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.214

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

ABI-SAT-3cb25904-4
0.214

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.208

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.208

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

MAK-UNK-95198336-13
0.207

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

SAD-SAT-edc8a235-7
0.205

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.192

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

MAK-UNK-95198336-10
0.189

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.188

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.186

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.179

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

MAK-UNK-be3f299e-3
0.176

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N#CCl

MAK-UNK-4b073b5c-9
0.176

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CC#N

MAK-UNK-4b073b5c-7
0.176

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.174

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.172

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N#CC1C=NN=S1C(F)(F)F

ABI-SAT-2adc218e-1
0.171

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.171

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

SAD-SAT-6b5a89f0-7
0.171

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

SAD-SAT-6b5a89f0-5
0.171

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

SAD-SAT-6b5a89f0-4
0.171

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.167

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

ABI-SAT-2adc218e-9
0.167

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

ABI-SAT-3cb25904-5
0.167

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N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1

ABI-SAT-e641dd33-4
0.163

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

ABI-SAT-2adc218e-5
0.161

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.161

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.160

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.160

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.157

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CC1=CC=C(n2os2)C1C(C)(C#N)C1CNCCN1

YOI-UNK-f445e09d-2
0.155

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CC1=CC=C(n2os2)C1C(C)(C#N)C1CNCCN1

YOI-UNK-9f5fb3d8-2
0.155

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.154

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

ASH-UNK-e28bb067-9
0.154

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.152

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.151

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.151

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

ABI-SAT-37d087dc-1
0.150

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N#CCF

ABI-SAT-2adc218e-7
0.150

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.146

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.143

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

MAK-UNK-6c8f5f75-3
0.143

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.143

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CC1CCC(C(C)(C)O)C(O)C1

TIM-UNK-7a1fe160-1
0.143

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.143

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.143

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.139

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.139

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.138

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

ABI-SAT-e641dd33-3
0.138

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

MAR-TRE-6c5ef77a-34
0.136

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

ABI-SAT-ddc50085-3
0.136

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.136

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N#CC1CCCC(C(=O)C(=O)Nc2cnccc2C(N)=O)C1

SAD-SAT-89668ff1-7
0.136

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.133

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NCC(=O)N1CNC1

ASH-UNK-e28bb067-3
0.133

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

ABI-SAT-e641dd33-2
0.133

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O=C(Cc1cncnc1)NCCOC1CNC1

MAK-UNK-748f8b7a-4
0.132

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

ABI-SAT-aa268ad7-6
0.130

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

MAK-UNK-95198336-17
0.129

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.129

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CC1CNCCN1CCO

MAT-POS-162a9720-14
0.125

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.125

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N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1

SAD-SAT-89668ff1-6
0.125

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.125

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N#CC1CN(C(=O)Cn2cccn2)CCO1

SAD-SAT-1b030f84-10
0.125

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.122

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.122

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

MAR-TRE-14ce9fd6-98
0.122

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.122

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Discussion:

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