Molecule Details

ABI-SAT-3cb25904-4 View Submission
CC1C(C#N)C1C(F)(F)F
Molecular Properties
SMILES:
CC1C(C#N)C1C(F)(F)F
MW: 149.05
Fraction sp3: 0.83
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 23.79
cLogP: 1.95
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: BBV-94904548

CCC(=N)N

AAR-POS-d2a4d1df-17

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.481

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.458

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.455

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

ABI-SAT-2adc218e-5
0.400

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.400

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

ABI-SAT-3cb25904-5
0.323

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.290

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

ABI-SAT-2adc218e-10
0.286

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.281

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.269

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.259

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.250

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.250

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

ABI-SAT-2adc218e-9
0.242

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.241

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

ABI-SAT-128a7dc3-9
0.227

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.222

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.222

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

ABI-SAT-e641dd33-3
0.219

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.214

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.214

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.214

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

ABI-SAT-2adc218e-1
0.205

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.192

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N#CC1CC1

MAK-UNK-95198336-1
0.192

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.182

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CC#N

MAK-UNK-4b073b5c-7
0.182

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.182

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.182

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.182

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.179

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

ABI-SAT-e641dd33-2
0.176

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

ABI-SAT-e641dd33-5
0.175

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.175

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.175

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.173

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.172

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.172

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

MAK-UNK-95198336-13
0.171

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

ABI-SAT-ddc50085-3
0.167

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.167

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.167

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

MAK-UNK-95198336-12
0.162

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.161

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N#CCF

ABI-SAT-2adc218e-7
0.160

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

ABI-SAT-aa268ad7-6
0.160

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

ABI-SAT-3cb25904-2
0.159

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.158

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.156

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

ASH-UNK-e28bb067-2
0.156

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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
0.153

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.152

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CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1

LON-WEI-1908424e-12
0.151

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

MAK-UNK-6c8f5f75-3
0.149

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

SAD-SAT-6b5a89f0-7
0.149

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.147

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.147

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

ABI-SAT-e641dd33-4
0.143

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N#CC12CC1C2

MAK-UNK-95198336-2
0.143

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

MAK-UNK-95198336-9
0.143

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.143

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.140

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

ABI-SAT-128a7dc3-7
0.140

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.139

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

MAK-UNK-6c8f5f75-1
0.136

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

MAK-UNK-95198336-10
0.136

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

ABI-SAT-aa268ad7-1
0.135

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

ASH-UNK-e28bb067-9
0.133

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

MAR-TRE-6c5ef77a-52
0.133

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

MAK-UNK-be3f299e-5
0.132

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.132

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.131

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

ABI-SAT-897caeb8-6
0.130

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N#CCl

MAK-UNK-4b073b5c-9
0.130

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CCC(CC)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-2
0.130

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C/C(O)=C(\C#N)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1

JOH-UNI-c7afdb96-17
0.130

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

MAK-UNK-95198336-15
0.129

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.129

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.129

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-42
0.129

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

SAD-SAT-edc8a235-7
0.128

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

ABI-SAT-aa268ad7-3
0.127

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CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1

ABI-SAT-a53b70f8-4
0.127

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CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1

UNK-CYC-68f84b31-89
0.127

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N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1

ABI-SAT-a53b70f8-1
0.127

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.125

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.125

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-890838c9-1
0.125

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

MAK-UNK-6c8f5f75-4
0.125

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

SAD-SAT-6b5a89f0-4
0.125

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N#Cc1cncc(C(=O)CS(=O)(=O)Cc2ncc(C(F)(F)F)[nH]2)c1

ABI-SAT-a53b70f8-3
0.125

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

MAR-TRE-0fda4e82-2
0.125

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-9a85a81e-1
0.125

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

SAD-SAT-6b5a89f0-5
0.125

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.125

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

ABI-SAT-aa268ad7-4
0.125

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

ABI-SAT-e641dd33-1
0.125

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C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-37
0.123

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CN(C)c1nc(NC(C)(C)C)nc(SCC#N)n1

MAR-TRE-6c5ef77a-59
0.123

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.123

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 20:31:10 +0000