Molecule Details

ABI-SAT-95eab675-6 View Submission
CC1CCCC(C#N)CC1
Molecular Properties
SMILES:
CC1CCCC(C#N)CC1
MW: 137.12
Fraction sp3: 0.89
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 23.79
cLogP: 2.73
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-3442482
Mcule: MCULE-8718575822
MolPort: MolPort-026-621-414

N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.481

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.421

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N#CC1CC1

MAK-UNK-95198336-1
0.407

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

ABI-SAT-128a7dc3-9
0.356

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.344

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.242

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.242

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

MAK-UNK-6c8f5f75-1
0.239

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

ABI-SAT-3cb25904-2
0.234

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

MAK-UNK-6c8f5f75-2
0.231

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

MAK-UNK-95198336-12
0.220

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.219

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.211

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.205

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.200

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

SAD-SAT-edc8a235-7
0.200

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.200

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

MAK-UNK-95198336-9
0.196

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

ABI-SAT-128a7dc3-7
0.191

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.190

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.186

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.185

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.179

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.179

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

MAK-UNK-0cb6a3ad-5
0.178

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.176

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.176

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

ABI-SAT-3cb25904-4
0.175

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

MAR-TRE-14ce9fd6-99
0.174

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.174

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.171

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.171

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

ABI-SAT-3cb25904-5
0.171

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

MAK-UNK-95198336-13
0.171

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CC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-17
0.167

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.167

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

ABI-SAT-ddc50085-3
0.167

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

ABI-SAT-2adc218e-5
0.167

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.162

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.160

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.159

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

SAD-SAT-89668ff1-7
0.158

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.158

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

TIM-UNK-7a1fe160-1
0.152

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C1CC2CCCC2C1

SWA-SWA-8fdb1140-3
0.152

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

SAD-SAT-6b5a89f0-5
0.151

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CC1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-1c920f6f-76
0.151

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.150

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

MAK-UNK-0cb6a3ad-7
0.149

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

SAD-SAT-89668ff1-6
0.149

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

MAK-UNK-f983951f-8
0.148

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

MAR-TRE-f5c2d31c-61
0.147

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N#CC12CC1C2

MAK-UNK-95198336-2
0.147

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.146

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CC(C)=C1CCC(C)CC1=O

MAK-UNK-0cb6a3ad-9
0.146

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CC(C)=C1CC[C@@H](C)CC1=O

AAR-POS-fca48359-17
0.146

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.146

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C[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CC[C@H](C)CC1

RAF-POL-950dada1-1
0.145

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.145

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.145

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CCP(CC)(CC)=[Au]SC1CCCCC1

ANT-OPE-3ffdc102-1
0.143

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.143

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CCc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-2
0.143

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.141

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

MAK-UNK-95198336-10
0.140

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.140

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

SAD-SAT-cefd50cc-6
0.139

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.139

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CC#N

MAK-UNK-4b073b5c-7
0.138

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

ASH-UNK-e28bb067-9
0.137

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.136

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.135

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

MAR-TRE-14ce9fd6-98
0.135

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.135

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CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.134

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.133

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.133

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.133

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

JOH-UNI-c7afdb96-7
0.132

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.132

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.132

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.132

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CC(=O)OC1CC(C)CCC1C(C)C

MAK-UNK-0cb6a3ad-6
0.132

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.132

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Cc1cc2ncn(C3(C#CC4CCCCC4)CCCCC3)c2cc1C

WAR-XCH-b0339bbe-11
0.132

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Cc1ccnc2[nH]c(C3(C#CC4CCC[N]C4)CCCCC3)nc12

WAR-XCH-bdd24732-10
0.131

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C[C@H]1NCCCC1c1ccnc(CC#N)c1

ABI-SAT-aa268ad7-9
0.130

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

ABI-SAT-2adc218e-10
0.130

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

MAK-UNK-6c8f5f75-3
0.130

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

SAD-SAT-6b5a89f0-4
0.130

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

SAD-SAT-6b5a89f0-7
0.130

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

MAR-TRE-a3327163-19
0.129

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COC1C(O)C(O)C(O)C(O)C1O

MAR-TRE-ebcc4ad6-27
0.128

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O=C(O)c1nc(Cl)[nH]c1CCC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-10
0.128

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CCCNC1=NCC(C#N)C=C1CC1C(C)NC2=NC=CCC21

JON-UIO-cc955e79-3
0.128

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.128

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

MAK-UNK-be3f299e-3
0.128

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Cc1ccnc2[nH]c(C3(C#CC4CCCCC4)CCCCC3)nc12

WAR-XCH-79d12f6e-14
0.127

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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
0.125

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C#CC1CCCN(S(=O)(=O)C=C)C1

TOB-UNK-c2aba166-6
0.125

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Discussion:

Contributor: Abintha, SATEC - Wed, 27 May 2020 01:18:09 +0000