Molecule Details

ABI-SAT-2adc218e-10 View Submission
N#CC1CC(C(F)(F)F)C1O
Molecular Properties
SMILES:
N#CC1CC(C(F)(F)F)C1O
MW: 165.04
Fraction sp3: 0.83
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 44.02
cLogP: 1.07
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.484

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.462

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.345

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

ABI-SAT-128a7dc3-9
0.311

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.300

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.300

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

ABI-SAT-3cb25904-4
0.286

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.286

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.257

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.257

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.257

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.250

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

MAK-UNK-95198336-13
0.243

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.226

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.222

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.219

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

ASH-UNK-e28bb067-9
0.217

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.212

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

ABI-SAT-2adc218e-9
0.211

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

ABI-SAT-2adc218e-1
0.209

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.206

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.206

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N#CC1CC1

MAK-UNK-95198336-1
0.200

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

ABI-SAT-ddc50085-3
0.196

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

ABI-SAT-aa268ad7-6
0.189

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.188

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.188

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.184

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.184

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

ABI-SAT-e641dd33-5
0.182

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.182

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.182

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.182

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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
0.182

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.178

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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
0.177

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

UNK-CYC-68f84b31-19
0.177

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.176

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

MAK-UNK-6c8f5f75-5
0.176

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.175

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

ABI-SAT-e641dd33-4
0.173

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

MAK-UNK-95198336-12
0.171

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.171

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.167

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.167

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

ABI-SAT-3cb25904-2
0.167

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N#CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-29
0.161

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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
0.160

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

TIM-UNK-7a1fe160-1
0.159

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

MAK-UNK-be3f299e-3
0.159

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.158

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

ABI-SAT-e641dd33-3
0.158

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.158

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.158

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

MAK-UNK-6c8f5f75-3
0.157

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N#CC12CC1C2

MAK-UNK-95198336-2
0.156

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.156

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.156

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.154

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

ABI-SAT-e641dd33-2
0.154

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.154

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

MAK-UNK-95198336-9
0.152

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N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1

UNK-CYC-68f84b31-86
0.152

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

MAR-TRE-3724962b-7
0.152

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O=S1(=O)CC(O)C1

AAR-POS-0daf6b7e-24
0.152

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.150

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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
0.150

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N#Cc1c[nH]c2c(O)cc(F)cc12

ABI-SAT-30e287c1-3
0.148

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

UNK-CYC-68f84b31-85
0.148

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.148

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.148

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N#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-10dfa458-27
0.148

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.147

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

ABI-SAT-2adc218e-5
0.146

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

MAK-UNK-95198336-10
0.146

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

MAK-UNK-6c8f5f75-1
0.146

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

ABI-SAT-aa268ad7-1
0.143

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

YOI-UNK-144e4c15-2
0.143

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OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

MAR-TRE-fffca54f-54
0.143

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.143

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Cc1nc(CS(=O)(=O)CC(=O)c2cncc(C#N)c2C)[nH]c1C(F)(F)F

ABI-SAT-a53b70f8-5
0.141

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

JOH-UNI-27ac80fd-36
0.140

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

ABI-SAT-897caeb8-6
0.140

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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
0.138

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

JOH-UNI-c7afdb96-16
0.138

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

LON-WEI-1908424e-12
0.138

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

JOH-UNI-27ac80fd-16
0.138

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

SAD-SAT-edc8a235-7
0.137

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-13
0.137

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-12
0.137

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-9
0.137

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-16
0.137

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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
0.136

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CN(CO)c1ccc([C@@H]2Nc3nc(C(F)(F)F)nn3C(N)=C2C#N)c(CN)c1

DAV-UNK-daa7da46-2
0.136

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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
0.136

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Cc1cc(F)ccc1[C@](C)(CO)NC1CC1

JOH-IMS-54aa76a2-6
0.136

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

MAR-TRE-ebcc4ad6-27
0.135

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

UNK-CYC-68f84b31-2
0.135

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

ASH-UNK-e28bb067-2
0.135

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

SAD-SAT-6b5a89f0-7
0.135

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Discussion:

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