Molecule Details

ABI-SAT-f7794817-4 View Submission
N#CC1C(F)C1CO
Molecular Properties
SMILES:
N#CC1C(F)C1CO
MW: 115.04
Fraction sp3: 0.8
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 44.02
cLogP: 0.09
Covalent Warhead: ✗
Covalent Fragment: ✗

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.538

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.345

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.333

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.296

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

ABI-SAT-3cb25904-4
0.290

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.280

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.269

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.259

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
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#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.226

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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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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.219

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

ASH-UNK-e28bb067-9
0.214

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N#CCF

ABI-SAT-2adc218e-7
0.208

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.207

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

ABI-SAT-3cb25904-5
0.206

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.206

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.200

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N#CC1CC1

MAK-UNK-95198336-1
0.192

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

ABI-SAT-2adc218e-10
0.184

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.182

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.179

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.179

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.175

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

ABI-SAT-128a7dc3-9
0.174

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

MAK-UNK-6c8f5f75-3
0.174

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.172

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.172

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.172

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
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#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.171

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.167

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.167

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.167

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.167

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

MAK-UNK-6c8f5f75-1
0.163

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

MAK-UNK-95198336-10
0.163

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.162

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.162

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

ABI-SAT-897caeb8-6
0.156

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Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.155

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Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-16
0.155

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.152

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

SAD-SAT-edc8a235-7
0.152

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.150

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Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

MAN-UBA-b9580c3f-1
0.150

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

MAK-UNK-6c8f5f75-4
0.149

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.149

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

SAD-SAT-6b5a89f0-4
0.149

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

SAD-SAT-6b5a89f0-5
0.149

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

SAD-SAT-6b5a89f0-7
0.149

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.149

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.148

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.147

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.147

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.147

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.146

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

ABI-SAT-2adc218e-1
0.146

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N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.146

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

MAK-UNK-6c8f5f75-5
0.146

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.146

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N#CC12CC1C2

MAK-UNK-95198336-2
0.143

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.143

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.143

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

ABI-SAT-ddc50085-3
0.143

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

YOI-UNK-4c10088f-3
0.143

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.140

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.140

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.140

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

MAK-UNK-6c8f5f75-2
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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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.139

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CN(C(=O)CCl)c1cncnc1C(C#N)C1C(F)C1F

YOI-UNK-144e4c15-3
0.138

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.138

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

ABI-SAT-aa268ad7-6
0.137

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.137

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.137

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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
0.137

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.137

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.136

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-UNK-03d90bbc-1
0.135

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-UNK-7ad5ab26-1
0.135

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-NA_-a03f4448-1
0.135

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.135

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.135

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.135

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N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.134

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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F

MAR-TRE-fffca54f-15
0.134

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

ABI-SAT-3cb25904-2
0.133

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CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.132

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Discussion:

Contributor: Abintha, SATEC - Fri, 22 May 2020 18:33:47 +0000