Molecule Details

TAN-UNK-0373ceaf-1 View Submission
COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1
Molecular Properties
SMILES:
COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1
MW: 355.15
Fraction sp3: 0.26
HBA: 7
HBD: 0
Rotatable Bonds: 7
TPSA: 67.63
cLogP: 2.89
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1cc(-n2ccn(C)c2=[Au+]Cl)cc(OC)c1OC

MAR-TRE-4f39ef4a-60
0.288

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COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

MAR-TRE-3724962b-4
0.273

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COc1cc(Cc2cnc(N3C(=O)c4ccccc4C3=O)nc2N)cc(OC)c1OC

MAR-TRE-3724962b-16
0.253

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

MAR-TRE-e86a56b5-83
0.240

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.237

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COc1ccc(Cn2ccn(Cc3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-70
0.236

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COc1ccc2nc(-[n+]3ccc(OC)c(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-27
0.236

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.235

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COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.235

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.230

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COC(=O)[C@H](Cc1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-74
0.229

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COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.228

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COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.227

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.227

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COc1ccc(C[C@]2(C(=O)O)NCCc3cc(O)c(OC)cc32)cc1

MAR-TRE-e86a56b5-27
0.226

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COc1cc(NC(=O)CCl)cc(OC)c1OC

MAR-TRE-6a44bbf2-88
0.225

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-8
0.222

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COc1cc(NC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

ANT-LOU-17aa1493-2
0.221

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COc1cc(NC(=O)C2CCN(C(=O)CCl)CC2)cc(OC)c1OC

LON-WEI-120e5cf5-3
0.218

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COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.218

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COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1

AAR-POS-8a4e0f60-6
0.218

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COc1ccccc1C(NC(=O)Cc1cnnn1C)c1noc(C)n1

BAR-COM-4e090d3a-37
0.218

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COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.217

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COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.216

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COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.216

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br

MAR-TRE-3724962b-13
0.215

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.214

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COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.214

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-11
0.214

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COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.213

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COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2

MAR-TRE-3724962b-12
0.212

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-26
0.212

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc32)cc1

MAR-TRE-3e4e6814-21
0.212

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.211

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C=CCn1c(=O)[nH]c(O)c(C2=NN(C)C(c3cc(OC)c(OC)c(OC)c3)C2)c1=O

MAT-POS-b5746674-96
0.210

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COc1ccc(Cn2c(=O)[nH]c(=O)c3cc(C(=O)OC(C)C)c(C)nc32)cc1

MAT-POS-b5746674-133
0.210

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-37
0.210

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-9
0.210

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COc1ccc(Cn2c(=O)c3ncccc3n(Cc3cc(OC)cc(OC)c3)c2=O)cc1

MAR-TRE-d0525fbf-59
0.208

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COc1ccc(CCc2ccnc(-n3cnc4cc(C)c(C)cc43)c2)cc1

WAR-XCH-bdd24732-4
0.208

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CCOC(=O)C(=O)Nc1cc(OC)c(OC)c(OC)c1

ANT-LOU-17aa1493-3
0.208

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C

MAR-TRE-3724962b-24
0.207

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-4b834d9a-39
0.206

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)cc(F)c3)c3cccnc32)cc1

MAR-TRE-7f7bb9f0-3
0.206

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.205

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COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.204

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-4b834d9a-23
0.204

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.202

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.202

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.202

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COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.202

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

MAR-TRE-143fb005-31
0.202

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CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C

MAT-POS-b5746674-63
0.202

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COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1

WAR-XCH-bdd24732-3
0.202

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.202

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COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-5
0.202

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.202

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc32)cc1

MAR-TRE-3e4e6814-2
0.202

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.200

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc32)cc1

MAR-TRE-d0525fbf-2
0.198

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COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.198

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COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.198

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COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4ccc(Cl)cc34)oc2c1OC

MAR-TRE-3724962b-1
0.197

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc32)cc1

MAR-TRE-7f7bb9f0-1
0.196

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COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.196

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COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1

KEI-TRE-fa9ada3e-1
0.196

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COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1

KEI-TRE-12d22e85-1
0.196

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COc1ccc2nc(-[n+]3ccc(OC)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-15
0.196

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COc1ccc2nc(-[n+]3cccc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-36
0.196

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COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1

MAR-TRE-87acfbcc-94
0.195

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COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.195

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COc1cc(OC)cc(-n2ccn(C)c2=[Au+]Cl)c1

MAR-TRE-4f39ef4a-65
0.195

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COc1ccc[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS

MAR-TRE-143fb005-35
0.194

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COc1ccc2nc(-[n+]3cc(C)c(OC)cc3CS)[nH]c2c1

MAR-TRE-143fb005-23
0.194

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COc1ccc2nc(-[n+]3cc(C)cc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-33
0.194

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COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.193

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.192

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COc1ccc(N(Cc2ccoc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-8ed8d9ec-2
0.192

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COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccccc2)cc1

JAR-KUA-8c13982c-4
0.192

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

KRI-MAR-d2e3ef86-13
0.192

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

BEN-DND-7e92b6ca-11
0.192

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COc1cc(C)c[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS

MAR-TRE-143fb005-32
0.192

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COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-5
0.191

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COc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-22
0.191

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COc1ccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)cc1

JOH-UNK-14e6adc5-7
0.191

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c(OC)c1

MAR-TRE-74c6519b-77
0.191

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COc1cc(CCC(=O)N2CCN(Cc3ccc(C)cc3)c3ncccc32)cc(OC)c1OC

MAR-TRE-04c86cea-75
0.191

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.190

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COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-15
0.190

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.189

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COc1ccc(C(CN2CCCC2)NC(=O)c2cncnc2)cc1

MAR-TRE-a9136c7b-69
0.189

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.189

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

MAR-TRE-143fb005-30
0.189

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.189

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COc1ccc(-n2cc(CN3CC4CC3CN4C(=O)CCl)nn2)cc1

MAK-UNK-ec98eaf6-57
0.188

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.188

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COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1

MAR-TRE-92684b97-92
0.188

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Cn1cnc(CN(C(=O)c2cnnn2-c2ccccc2)c2ccc(OCc3ccccc3)cc2)c1

ALP-POS-c0c213c9-9
0.188

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)cc1

MAR-TRE-d0525fbf-20
0.188

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COc1ccc(CNC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)cc1

MAR-TRE-04c86cea-56
0.187

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Discussion:

Contributor: Tanush Goel - Thu, 16 Jul 2020 03:24:52 +0000