Molecule Details

ABI-SAT-128a7dc3-1 View Submission
CC1CC(C#N)C1
Molecular Properties
SMILES:
CC1CC(C#N)C1
MW: 95.07
Fraction sp3: 0.83
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 23.79
cLogP: 1.56
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7387519905
MolPort: MolPort-044-428-294

CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.429

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N#CC1CC1

MAK-UNK-95198336-1
0.421

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

MAK-UNK-95198336-12
0.393

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.381

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.364

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.344

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.333

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.318

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.318

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.304

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.296

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.296

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.296

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.292

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.292

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

MAK-UNK-95198336-13
0.276

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

ABI-SAT-3cb25904-2
0.270

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.258

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

ABI-SAT-128a7dc3-7
0.250

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.250

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

ABI-SAT-3cb25904-4
0.241

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.240

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

ABI-SAT-3cb25904-5
0.233

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.233

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.231

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.229

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

ABI-SAT-2adc218e-5
0.226

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CC#N

MAK-UNK-4b073b5c-7
0.222

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

MAK-UNK-95198336-9
0.222

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N#CC12CC1C2

MAK-UNK-95198336-2
0.217

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

MAK-UNK-6c8f5f75-1
0.211

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

ABI-SAT-ddc50085-3
0.209

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.207

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

ABI-SAT-2adc218e-10
0.206

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.204

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.200

View
N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.200

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

SAD-SAT-edc8a235-7
0.195

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

ABI-SAT-128a7dc3-9
0.190

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.179

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

MAK-UNK-6c8f5f75-2
0.178

View
N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.176

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.174

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.167

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.167

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

MAK-UNK-0cb6a3ad-5
0.167

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

TIM-UNK-7a1fe160-1
0.167

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

SAD-SAT-6b5a89f0-5
0.163

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

SAD-SAT-6b5a89f0-7
0.163

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.161

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.161

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.158

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N#CCl

MAK-UNK-4b073b5c-9
0.158

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

MAK-UNK-0cb6a3ad-9
0.158

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

AAR-POS-fca48359-17
0.158

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.158

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

ABI-SAT-2adc218e-9
0.156

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

MAK-UNK-95198336-17
0.156

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

SAD-SAT-89668ff1-4
0.156

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.152

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

MAK-UNK-95198336-10
0.150

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

SAD-SAT-89668ff1-7
0.149

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

MAK-UNK-95198336-15
0.148

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.148

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.148

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

ASH-UNK-e28bb067-9
0.146

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

SAD-SAT-cefd50cc-6
0.145

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.143

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

ABI-SAT-e641dd33-1
0.143

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

MAR-TRE-14ce9fd6-98
0.143

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CC1CCc2c(sc3ncnc(SCC#N)c23)C1

MAR-TRE-14ce9fd6-64
0.141

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

MAR-TRE-0fda4e82-51
0.140

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

MAK-UNK-0cb6a3ad-6
0.140

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.139

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.139

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CCOC(=O)C(=O)Nc1sc2c(c1C#N)CCC(C)C2

MAR-TRE-14ce9fd6-69
0.138

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

MAR-TRE-ebcc4ad6-27
0.138

View
N#CCF

ABI-SAT-2adc218e-7
0.136

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

SAD-SAT-6b5a89f0-4
0.136

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

MAK-UNK-6c8f5f75-3
0.136

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

MAK-UNK-be3f299e-3
0.135

View
N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.135

View
CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.135

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.133

View
Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.133

View
CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.133

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.132

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.132

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.132

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

ABI-SAT-2adc218e-1
0.132

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

MAR-TRE-14ce9fd6-99
0.132

View
N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.132

View
CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.132

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

ABI-SAT-e641dd33-5
0.132

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

MAK-UNK-0cb6a3ad-7
0.132

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

RAF-POL-950dada1-1
0.130

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

MAR-TRE-6c5ef77a-34
0.130

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

MAR-TRE-6c5ef77a-48
0.130

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.130

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.130

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 19:58:12 +0000