Molecule Details

CHR-SOS-7098f804-6 View Submission
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
Molecular Properties
SMILES:
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
MW: 242.234
Fraction sp3: 0.0
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 72.24
cLogP: 2.8471
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine Extended REAL: s_22____1154820____58911
Mcule: MCULE-7650161387
Mcule Ultimate: GMGQGZYFQSCZCW-UHFFFAOYSA-N
MolPort: MolPort-000-157-722

nitro group

Oxygen-nitrogen single bond

aromatic NO2

Dye 16 (1)

Dye 29

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1

AAR-POS-fca48359-1
0.780

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.581

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1O

CHR-SOS-7098f804-5
0.528

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-3
0.433

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.353

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.345

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-2
0.333

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O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1

DAV-IMP-59dd6621-10
0.333

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.329

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-2
0.328

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.328

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Cc1ccncc1CC(=O)N(Cc1ccsc1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-4
0.322

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Nc1ccc(CC(=O)N(Cc2ccsc2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-3
0.322

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-6
0.322

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O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-10
0.318

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C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.315

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O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1

ROD-LAS-d5538ff9-9
0.315

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Cn1ccc(CN(C(=O)Cc2ccc(N)nc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-8
0.315

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Cc1ccncc1CC(=O)N(Cc1ccn(C)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-7
0.315

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Nc1ccc(CC(=O)N(Cc2csc(F)c2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-12
0.311

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O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-9
0.311

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Cc1ccncc1CC(=O)N(Cc1csc(F)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-11
0.308

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.307

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O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-14
0.300

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1

MAR-TRE-9d18ae8c-9
0.299

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O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.299

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.298

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.294

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.294

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Nc1ccc(CC(=O)N(Cc2cc(F)co2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-16
0.293

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Cc1ccncc1CC(=O)N(Cc1cc(F)co1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-15
0.293

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-1
0.287

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.286

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-5
0.284

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CN(C(=O)NC1CC1)c1ncc2ccc(NC(=O)c3ccccc3)cc2n1

NIC-UNI-80385019-1
0.282

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O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-13
0.281

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O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1

DAV-IMP-59dd6621-11
0.281

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O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.281

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O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-9
0.278

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.278

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O=C(Nc1cccnc1)N(c1ccccc1)c1cccc([N+](=O)[O-])c1

EMI-TUK-a58865cc-2
0.276

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.274

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.273

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc([N+](=O)[O-])cc1

DRV-DNY-ae159ed1-8
0.267

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N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.267

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.266

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.264

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O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccccc2O)cc1

TER-UNK-b9d4d16f-5
0.259

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O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.259

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.258

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O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO

MAR-TRE-4f781e27-12
0.257

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Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1

CAS-DEP-167c18e3-2
0.257

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CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1

ALP-POS-8df010a9-1
0.256

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.254

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O=C(/C=C/c1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1

AAR-POS-fca48359-2
0.254

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O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cncnc1

MAR-TRE-799db12b-93
0.253

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.253

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CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1

KEI-TRE-d5e2018a-12
0.253

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COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-25
0.250

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O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.250

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.250

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

JOH-UNI-c7afdb96-16
0.250

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O

DRP-THE-fc26dc53-1
0.247

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-1
0.247

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.246

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.246

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COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-8
0.244

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O=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

MAT-POS-162a9720-5
0.242

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.241

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CNC(=O)c1ccc(NC(=O)NCCCNc2ccccc2)cc1

AAR-UNI-c25c2f1e-97
0.240

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O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-51
0.240

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O=C(NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccc1

AAR-UNI-c25c2f1e-60
0.240

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.239

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CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1

KEI-TRE-d5e2018a-35
0.239

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.238

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O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1

AAR-UNI-c25c2f1e-87
0.238

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COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.236

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O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.236

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O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1

AAR-UNI-c25c2f1e-79
0.236

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.236

View
O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1

MAR-TRE-9d18ae8c-15
0.236

View
O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.235

View
CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1

MAR-LAB-ff9967db-5
0.235

View
N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.235

View
O=C(/C=C/c1cnc2ccccc2n1)c1cccc([N+](=O)[O-])c1

DRV-DNY-ae159ed1-9
0.235

View
O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.233

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COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.233

View
CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.233

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O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21

LOR-NOR-c954e7ad-6
0.233

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O=C(Nc1ccccc1)Nc1c[nH]c2ncc(CNC(=O)c3ccccc3)cc12

NIC-UNI-0cb6411b-1
0.233

View
O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.232

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.232

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.232

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.231

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.231

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

LON-WEI-1908424e-12
0.231

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

JOH-UNI-c7afdb96-17
0.231

View
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.230

View
O=C(Nc1ccccc1)c1cccc2[nH]c(NCc3ccccc3O)nc12

SWA-SYN-40d44a84-3
0.229

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

MAK-UNK-7c9d1431-6
0.229

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Discussion:

Contributor: Chris de Graaf, Sosei Heptares - Sun, 22 Mar 2020 10:10:01 +0000