Molecule Details

ABI-SAT-3cb25904-6 View Submission
N#CC1CC1F
Molecular Properties
SMILES:
N#CC1CC1F
MW: 85.03
Fraction sp3: 0.75
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 23.79
cLogP: 0.87
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.500

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.474

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.400

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.375

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.375

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.375

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.350

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

MAK-UNK-95198336-13
0.346

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

ABI-SAT-2adc218e-10
0.345

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.320

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N#CC1CC1

MAK-UNK-95198336-1
0.316

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.304

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.292

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.286

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.273

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.273

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.261

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.259

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.259

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.250

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

ABI-SAT-ddc50085-3
0.250

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.242

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N#CC12CC1C2

MAK-UNK-95198336-2
0.238

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.238

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.233

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

MAK-UNK-95198336-12
0.233

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.222

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.222

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.217

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

ASH-UNK-e28bb067-9
0.216

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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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N#CCF

ABI-SAT-2adc218e-7
0.211

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

ABI-SAT-128a7dc3-7
0.194

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.190

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.188

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

ABI-SAT-3cb25904-2
0.184

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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=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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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.171

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

ABI-SAT-128a7dc3-9
0.171

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

MAK-UNK-95198336-17
0.167

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

MAK-UNK-95198336-9
0.167

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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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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.167

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

ABI-SAT-3cb25904-5
0.167

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.161

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

ABI-SAT-2adc218e-5
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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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.158

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

MAK-UNK-6c8f5f75-1
0.158

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N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.150

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

ASH-UNK-e28bb067-2
0.148

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

SAD-SAT-edc8a235-7
0.146

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

MAK-UNK-6c8f5f75-3
0.143

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

SAD-SAT-6b5a89f0-5
0.143

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.143

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

SAD-SAT-6b5a89f0-7
0.143

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

SAD-SAT-6b5a89f0-4
0.143

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N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1ccccc1

UNK-CYC-68f84b31-2
0.141

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

MAR-TRE-14ce9fd6-99
0.139

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.139

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

UNK-CYC-68f84b31-19
0.139

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

ABI-SAT-e641dd33-3
0.138

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.138

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

ABI-SAT-e641dd33-4
0.136

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N#Cc1cn(C2C=C(F)C=N2)s1

YOI-UNK-4c10088f-3
0.136

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

UNK-CYC-68f84b31-5
0.134

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
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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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.133

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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
0.132

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.129

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.129

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.125

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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
0.125

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.125

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N#CN1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-36
0.125

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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
0.125

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N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-11
0.123

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N#Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)co1

UNK-CYC-68f84b31-85
0.123

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.123

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N#CN1CCN(C(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-22
0.122

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N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.122

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N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.122

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N#CN1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-37
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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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.122

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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
0.122

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.121

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.121

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Discussion:

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