Molecule Details

Molecular Properties
SMILES:
FC(F)c1ccccc1CNc1nc2ccccc2[nH]1
MW: 273.286
Fraction sp3: 0.13
HBA: 2
HBD: 2
Rotatable Bonds: 4
TPSA: 40.71
cLogP: 4.1126
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: s_207____10150246____14937972
Enamine Extended REAL: s_207____10150246____14937972

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.684

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O=c1[nH]cccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-4
0.537

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O=S1(=O)CC(Oc2ccccc2CNc2nc3ccccc3[nH]2)C1

MAK-UNK-1bb0b7ee-12
0.514

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c1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)nc1

MAK-UNK-1bb0b7ee-9
0.487

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.439

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.432

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.429

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c1ccc(C2(COc3ccccc3CNc3nc4ccccc4[nH]3)CCCC2)nc1

MAK-UNK-1bb0b7ee-5
0.425

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.424

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccc1CNc1nc2ccccc2[nH]1

MAK-UNK-1bb0b7ee-14
0.396

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c1ccc(CN2CCOC(COc3ccccc3CNc3nc4ccccc4[nH]3)C2)cc1

MAK-UNK-a7992eb3-19
0.378

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CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.378

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O=C(Nc1ccccc1Oc1ccccc1CNc1nc2ccccc2[nH]1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-4
0.366

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CC(=O)NC(Cc1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-25
0.362

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.329

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.329

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.319

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O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.316

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

SWA-SYN-40d44a84-3
0.310

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O=C(NNc1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12

WIL-UNI-d4749f31-37
0.302

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1

ALP-POS-a30bcdb4-1
0.302

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.300

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O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.296

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.294

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.293

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O=C(NNc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2cc(F)ccc12

ALP-UNI-ed5cdfd2-2
0.286

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.286

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O=C(NNc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccc(F)cc12

ALP-UNI-ed5cdfd2-3
0.280

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COc1ccc2c(C(=O)NNc3nc4ccccc4[nH]3)cc(=O)[nH]c2c1

ALP-UNI-ed5cdfd2-1
0.277

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.276

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.275

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NC(=O)CCCNC(=O)NCc1ccccc1-c1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-44
0.269

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O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.267

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.264

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.261

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.260

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.259

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O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.258

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.256

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.256

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COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-37
0.253

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.253

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.250

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Oc1ccccc1CNc1nc2ccccc2n1CN1CCNCC1

MAK-UNK-1ac43cfa-2
0.250

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O=C(NCC(=O)N1CCCC1c1nc2ccccc2[nH]1)C1CCCC1

RED-RED-10c9212c-55
0.250

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.247

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O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.244

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.244

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Cc1cccc(C(NC(=O)c2nc3ccccc3[nH]2)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-30
0.243

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.242

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.242

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.239

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.237

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O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.237

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.235

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-31
0.235

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.235

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.235

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O=C(Cc1cccc(C(F)F)c1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-11
0.233

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COCCCOc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-24
0.232

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.231

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COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-29
0.230

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COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-34
0.230

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-17
0.226

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COc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-20
0.223

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O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-12
0.223

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.217

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

COM-UCB-8c7d23dc-2
0.214

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.214

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O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1

RED-RED-10c9212c-19
0.214

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.213

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-19
0.211

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-28
0.211

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-13
0.208

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.204

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.202

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.202

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.202

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COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Cl)N1

FAR-UNI-736b943a-10
0.202

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COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2Cl)N1

AAR-POS-fca48359-6
0.202

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O=C(NNc1nc2cc(F)c(F)cc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-6
0.202

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O=C(Cc1ccccc1Cl)NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21

MAR-TRE-04c86cea-88
0.198

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.198

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CC[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-4b834d9a-27
0.196

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CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

KEI-TRE-d5e2018a-23
0.196

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1

OLE-CAR-5b17bec5-3
0.195

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CC(=O)NCCc1c[nH]c2c(CNc3cc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-15
0.194

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.194

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.191

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O=C(OCc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-31
0.189

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OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.189

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Cc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1

RED-RED-10c9212c-28
0.189

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Cc1noc(C)c1NC(=O)Cc1cccc(Cl)c1Cl

JAG-UCB-a3ef7265-9
0.188

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F

MAR-TRE-87acfbcc-19
0.188

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N#CC(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-92684b97-99
0.188

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O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.188

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C=CC(=O)NC(C(=O)NCc1cc2ccccc2[nH]1)c1cccnc1

NIM-UNI-bb9030bf-7
0.188

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O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cc(=O)[nH]c2ccccc12

NAU-LAT-30527ac5-3
0.188

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Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.188

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O=c1c(NCc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-6
0.188

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Discussion: