Molecule Details

ABI-SAT-2adc218e-4 View Submission
N#CC1C2C1C2C(F)(F)F
Molecular Properties
SMILES:
N#CC1C2C1C2C(F)(F)F
MW: 147.03
Fraction sp3: 0.83
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 23.79
cLogP: 1.56
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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

ABI-SAT-3cb25904-4
0.481

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.333

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.296

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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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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.280

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.269

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.269

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.250

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.250

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.250

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

ABI-SAT-2adc218e-9
0.242

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

ABI-SAT-2adc218e-5
0.235

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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#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.214

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.214

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

ABI-SAT-3cb25904-5
0.206

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

ABI-SAT-2adc218e-1
0.205

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N#CC1CC1

MAK-UNK-95198336-1
0.192

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

ABI-SAT-e641dd33-3
0.182

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
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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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.174

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.172

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.172

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
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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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.171

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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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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.161

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.161

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

ABI-SAT-aa268ad7-6
0.160

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N#CCF

ABI-SAT-2adc218e-7
0.160

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

ASH-UNK-e28bb067-9
0.159

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

ASH-UNK-e28bb067-2
0.156

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.156

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

SAD-SAT-6b5a89f0-4
0.149

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

SAD-SAT-6b5a89f0-7
0.149

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.148

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.147

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.147

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.147

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.147

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CSC1CC1C#N

ASH-UNK-e28bb067-7
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#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.143

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

JOH-UNI-27ac80fd-36
0.132

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

MAK-UNK-95198336-12
0.132

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.132

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N#CCl

MAK-UNK-4b073b5c-9
0.130

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CC#N

MAK-UNK-4b073b5c-7
0.130

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

JOH-UNI-27ac80fd-16
0.130

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

LON-WEI-1908424e-12
0.130

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

JOH-UNI-c7afdb96-16
0.130

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.129

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.128

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

SAD-SAT-edc8a235-7
0.128

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F

MAR-TRE-3724962b-7
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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N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1

ABI-SAT-a53b70f8-1
0.127

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.125

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

MAK-UNK-6c8f5f75-4
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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N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.125

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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
0.123

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.122

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

MAK-UNK-be3f299e-3
0.122

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.122

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.122

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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
0.122

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.121

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

ABI-SAT-ddc50085-3
0.120

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

YOI-UNK-4c10088f-3
0.120

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.119

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.119

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)C2C=CC=C2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-2
0.119

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N#CC1CN(C(=O)C(=O)Nc2cccc(-n3nccc3C(F)(F)F)c2)CCO1

UNK-CYC-68f84b31-13
0.118

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.118

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

MAK-UNK-6c8f5f75-2
0.118

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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
0.118

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

ABI-SAT-ddc50085-4
0.118

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N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1

FAR-UNI-736b943a-9
0.117

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.114

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

UNK-CYC-68f84b31-19
0.114

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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
0.114

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

ABI-SAT-128a7dc3-7
0.114

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.114

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.113

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

ABI-SAT-aa268ad7-1
0.113

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

SAD-SAT-1b030f84-10
0.113

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 16:58:55 +0000