Molecule Details

GIA-UNK-995df016-13 View Submission
O=C(SCF)C1CCN(C(=O)C2CCCC2)CC1
Molecular Properties
SMILES:
O=C(SCF)C1CCN(C(=O)C2CCCC2)CC1
MW: 273.373
Fraction sp3: 0.85
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 37.38
cLogP: 2.602
Covalent Warhead: ✗
Covalent Fragment: ✔️

alpha_halo_heteroatom

thioester

thioester

Thiocarboxylic acids and their derivatives

Filter29_thioester

thioester

reactive_carbonyls

O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2

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O=C(SCF)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-995df016-5
0.907

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O=C(SCF)C1CCN(C(=O)C2CCC2)CC1

GIA-UNK-995df016-4
0.902

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O=C(SCF)C1CCN(C(=O)C2CC2)CC1

GIA-UNK-995df016-3
0.810

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CC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-6
0.587

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CCC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-7
0.540

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CC(C)(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-8
0.529

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CC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-1
0.529

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CCC(CC)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-2
0.528

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CCC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-9
0.500

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O=C(S)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-5ec6c2b8-2
0.480

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O=C(SCF)C1CCN(C(=O)c2ccco2)CC1

GIA-UNK-995df016-11
0.467

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O=C(SCF)C1CCN(C(=O)c2ccc[nH]2)CC1

GIA-UNK-995df016-17
0.467

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.458

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O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1

GIA-UNK-995df016-16
0.450

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O=C(SCF)C1CCN(C(=O)c2cccc(F)c2)CC1

GIA-UNK-995df016-15
0.444

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O=C(SCF)C1CCN(C(=O)c2cccs2)CC1

GIA-UNK-995df016-12
0.435

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O=C(SCF)C1CCN(C(=O)c2ccccc2F)CC1

GIA-UNK-995df016-14
0.429

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.339

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.339

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O=C(CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)N1CCC(C(=O)N2CCCCC2)CC1

JAR-IMP-ed466bb3-20
0.333

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.328

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.328

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.328

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CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1

BRU-LEF-cf996d6c-1
0.295

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.294

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O=C(CCl)N1CCN(C(=O)C2CC2)CC1

SAD-SAT-5b1897b2-9
0.291

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.273

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O=C(CCl)N1CCC(C(=O)N2CCNC2)CC1

MAK-UNK-704ed37c-1
0.270

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O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.266

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CC(C)NC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-9a3d118a-3
0.262

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)C5CCCCC5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-17
0.257

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CNC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-bf9c9ac8-3
0.254

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.254

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.254

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1

SAD-SAT-f2e2579e-8
0.247

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1

SAD-SAT-9a6c5cf3-10
0.247

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O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.246

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.246

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O=C(CCl)N1CCC(C(=O)N2CCSC2)CC1

MAK-UNK-704ed37c-4
0.246

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O=C(CCl)N1CCC(C(=O)N2CCCO2)CC1

MAK-UNK-704ed37c-2
0.242

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O=C(CCl)N1CCC(C(=O)N2CNOC2)CC1

MAK-UNK-704ed37c-7
0.242

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NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O

JON-CHE-41f76505-1
0.241

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COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.238

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NC(=O)c1nc(F)cnc1OCC(=O)N1CCC(C(=O)N2CCCCC2)CC1

JON-CHE-41f76505-2
0.238

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Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-9a6c5cf3-2
0.238

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O=C(CCl)N1CCC(C(=O)N2CONO2)CC1

MAK-UNK-704ed37c-8
0.235

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CC1

SAD-SAT-9a6c5cf3-9
0.235

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CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.235

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.233

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CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.232

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccc4cnccc34)CC2)CC1

SAD-SAT-f2e2579e-1
0.232

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1

SAD-SAT-f2e2579e-9
0.230

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O=C(CCl)NCC(=O)C1CCCN1C(=O)C1CCCCC1

GIA-UNK-d2defdc3-8
0.230

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NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-1
0.228

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O=C(CCl)N1CCC(C(=O)N2CCNO2)CC1

MAK-UNK-704ed37c-5
0.227

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.226

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C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.225

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NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-5
0.225

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CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-9a3d118a-5
0.224

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1

SAD-SAT-f2e2579e-6
0.224

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O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.222

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1

SAD-SAT-f2e2579e-3
0.222

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O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.222

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.221

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O=C(CCl)N1CCC(C(=O)N2CNCO2)CC1

MAK-UNK-704ed37c-6
0.221

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.220

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1

SAD-SAT-f2e2579e-7
0.220

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1

SAD-SAT-9a6c5cf3-5
0.220

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CNC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-bf9c9ac8-4
0.219

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O=C(CCl)N1CCC(C(=O)N2CSCO2)CC1

MAK-UNK-704ed37c-9
0.217

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.217

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1

SAD-SAT-9a6c5cf3-6
0.216

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.215

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.215

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Cc1nnc2ccc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)nn12

MAR-TRE-fd17a9b8-11
0.213

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CNC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-2
0.213

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1

SAD-SAT-f2e2579e-2
0.213

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O=C(C1CCCN(c2ccncc2)C1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-6
0.211

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.209

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.208

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.208

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Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4CCN(C(=O)CCl)CC4)CC3)cccc2c1

SAD-SAT-9a6c5cf3-4
0.208

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O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCC(Cc2ccccc2)CC1

MAT-POS-b5746674-16
0.208

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.207

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Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-9a6c5cf3-7
0.207

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.206

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.206

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1

SAD-SAT-b55127ae-3
0.205

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.203

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O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1

GIA-UNK-30c7cb75-4
0.203

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Cc1nc2c(N3CCC(C(=O)N4CCOCC4)CC3)ncnc2o1

MAR-TRE-dab8f6ea-13
0.200

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CC(=O)c1cnc(N2CCC(C(=O)N3CCOCC3)CC2)nc1C

MAR-TRE-dab8f6ea-40
0.200

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

BEN-DND-031a96cc-2
0.200

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O=C(CSc1ncccn1)N1CCCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-47
0.200

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O=C(C1CCN(c2nc3cccnc3s2)CC1)N1CCN(C2CCCCC2)CC1

MAT-POS-b5746674-14
0.198

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CCCCSc1nc(N)cc(N2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-27
0.198

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.197

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.196

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C=CC(=O)N1CCC(C(=O)N2CCc3c(cccc3S(N)(=O)=O)C2)CC1

SAD-SAT-b55127ae-9
0.195

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O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.195

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Discussion:

Contributor: Gianfranco Lopopolo - Sat, 21 Mar 2020 19:34:02 +0000