Molecule Details

ABI-SAT-128a7dc3-8 View Submission
N#CC1CC1C(O)(F)F
Molecular Properties
SMILES:
N#CC1CC1C(O)(F)F
MW: 133.03
Fraction sp3: 0.8
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 44.02
cLogP: 0.73
Covalent Warhead: ✗
Covalent Fragment: ✗

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

ABI-SAT-2adc218e-10
0.484

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.478

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.400

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.346

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.290

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.290

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.290

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.286

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

ABI-SAT-3cb25904-4
0.281

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.281

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

MAK-UNK-95198336-13
0.273

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.259

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

ABI-SAT-128a7dc3-9
0.250

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.250

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.250

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.233

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.233

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

ABI-SAT-2adc218e-1
0.231

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N#CC1CC1

MAK-UNK-95198336-1
0.231

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.222

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N#CC12CC1C2

MAK-UNK-95198336-2
0.222

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.216

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.214

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.214

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

ABI-SAT-ddc50085-3
0.213

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.212

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

ASH-UNK-e28bb067-9
0.209

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.207

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.206

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.200

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.200

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

ABI-SAT-e641dd33-5
0.200

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.200

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.194

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

MAK-UNK-95198336-12
0.189

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

ABI-SAT-e641dd33-4
0.188

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.188

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.179

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

ABI-SAT-e641dd33-3
0.176

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.176

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.176

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

TIM-UNK-7a1fe160-1
0.175

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

MAK-UNK-be3f299e-3
0.175

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

ABI-SAT-e641dd33-2
0.171

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.171

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

UNK-CYC-68f84b31-19
0.171

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

MAK-UNK-6c8f5f75-3
0.170

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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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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.167

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

ABI-SAT-2adc218e-5
0.162

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.161

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

UNK-CYC-68f84b31-2
0.159

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

MAK-UNK-95198336-10
0.159

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

MAK-UNK-6c8f5f75-1
0.159

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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
0.159

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.158

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

ABI-SAT-aa268ad7-6
0.157

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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
0.157

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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
0.156

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

ABI-SAT-3cb25904-2
0.156

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CC(C)(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1

VIT-UNK-b910b07f-1
0.155

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.154

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N#CCF

ABI-SAT-2adc218e-7
0.154

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

ASH-UNK-e28bb067-2
0.152

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

JOH-UNI-27ac80fd-36
0.151

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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
0.151

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.150

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

SAD-SAT-edc8a235-7
0.149

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

LON-WEI-1908424e-12
0.148

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

JOH-UNI-c7afdb96-16
0.148

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CC(C)(O)C1COC(/C=C/c2cc(O)cc(O)c2)C(F)C1

VIT-UNK-026187e6-5
0.148

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.146

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.146

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

MAK-UNK-0cb6a3ad-5
0.146

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.146

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

SAD-SAT-6b5a89f0-4
0.146

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

MAK-UNK-6c8f5f75-4
0.146

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

SAD-SAT-6b5a89f0-7
0.146

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

SAD-SAT-6b5a89f0-5
0.146

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

JOH-IMS-54aa76a2-6
0.145

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.145

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.145

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N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.145

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CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

JON-UIO-066ce08b-10
0.145

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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
0.145

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.143

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

MAK-UNK-6c8f5f75-5
0.143

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.143

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.143

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.143

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.143

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.143

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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
0.143

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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
0.143

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.143

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.143

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.143

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N#Cc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)C2)cc1

RIT-AID-1c9a4e61-1
0.141

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Discussion:

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