Molecule Details

LON-WEI-1908424e-17 View Submission
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
Molecular Properties
SMILES:
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
MW: 372.09
Fraction sp3: 0.16
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 91.68
cLogP: 3.14
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1316837644
MolPort: MolPort-003-666-338

Ester

O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(F)cc1

GAB-FAC-880f6604-1
0.343

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CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12

PAF-PIO-d312ccf6-1
0.343

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N=S(=O)(CCN1CCN(C(=O)CCl)CC1)c1ccnc2cc(Cl)ccc12

ATU-SYN-3e3fbfe4-1
0.257

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O=C(Nc1cnnc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-1
0.237

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.235

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.235

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CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.225

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.224

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.221

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.221

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O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl

BAR-COM-4e090d3a-42
0.220

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O=C(Nc1cncc2ccccc12)c1ccnc2cc(Cl)c(Cl)cc12

MAT-POS-d8472c4f-4
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.219

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.219

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COc1ccnc(NC(=O)C(C#N)c2cccc(Cl)c2)c1

RIT-UNK-fa3975ff-1
0.217

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.216

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O=C(Nc1snc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-5
0.216

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O=C(Nc1snc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-7
0.216

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.215

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.215

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.215

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O=C(Cc1c[nH]c2cc(Cl)ccc12)Nc1cccc2[nH]c(=O)[nH]c12

WIL-UNI-d4749f31-4
0.214

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O=C(Nc1snc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-9
0.214

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COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25
0.214

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CCN(CC)C(C)CC[C@H](C)Nc1c(Cl)cnc2cc(Cl)ccc12

MIL-FAC-5bdffd6b-1
0.214

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.213

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.211

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.211

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.211

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Cc1nc2cc(C(=O)NNc3ccnc4cccnc34)ccc2o1

WIL-UNI-2a57d06c-45
0.211

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COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.211

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.211

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.211

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.210

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.210

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.210

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C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-5
0.210

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COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68
0.209

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O=C(Nc1cnc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-2
0.209

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CN1C[C@@H](C(=O)Nc2cncc3cc(CN)ccc23)c2cc(Cl)ccc21

ERI-UCB-b3e6b0c2-12
0.208

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COCCOc1ccc2c(NC(=O)[C@@H]3CN(C)c4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-17
0.208

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C=Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-1
0.208

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.208

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.208

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O=C(Nc1cncc2ccccc12)[C@]1(COC[C@@H](F)CO)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-5
0.208

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O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.208

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.208

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.208

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CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-2
0.207

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Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.207

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-4
0.207

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Cc1c(C(C)C(=O)Oc2ccccc2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-8
0.207

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-2
0.207

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O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-6
0.207

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CC(=O)Nc1cnccc1-c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-12
0.207

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.207

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Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.206

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Cc1ccncc1NC(=O)CNc1ccnc2ccccc12

GAB-REV-70cc3ca5-4
0.206

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N#Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

RAL-THA-b00e3cbf-1
0.205

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O=C(Nc1cnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-3
0.205

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O=C(Nc1cncc2ccccc12)C1CN(C(=O)OCc2ccccn2)Cc2ccc(Cl)cc21

RAL-THA-6e4c80cf-4
0.205

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NC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1

ED_-GRI-5b13fbe2-3
0.204

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N[C@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1

ED_-GRI-5b13fbe2-4
0.204

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N[C@@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1

ED_-GRI-5b13fbe2-5
0.204

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O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.204

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.204

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NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ALP-POS-95b75b4d-7
0.204

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CC(C)c1ncncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-6
0.204

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Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-7
0.204

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.204

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(Cl)cc12

NAU-LAT-356bd3c2-9
0.204

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.204

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CC(C(=O)Nc1cccnc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O

KEI-TRE-d5e2018a-47
0.204

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O=C(Cn1cnnn1)Nc1ccccc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-21
0.204

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COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

MAR-TRE-3159af1a-46
0.203

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CO[C@@]1(C(=O)Nc2cncc3cc(Cl)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-2
0.203

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COCCNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-16
0.203

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O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CCO)C(=O)c2ccc(Cl)cc21

EDJ-MED-41558c53-9
0.203

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COC1(C(=O)Nc2cncc3cc(Cl)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-10
0.203

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O=C(Nc1cnc2[nH]cccc1-2)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-8
0.203

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O=C(Nc1cnc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-5
0.203

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COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1

ADA-UCB-6c2cb422-9
0.203

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C=CS(=O)(=O)Nc1nccc2cccc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

JOH-UNI-ea72002d-8
0.203

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O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12

RUB-POS-1325a9ea-17
0.202

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.202

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O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.202

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.202

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Clc1ccc(CNc2cccnc2)c(CNc2ccccn2)c1

CAS-DEP-167c18e3-1
0.202

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CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc2cccnc12

UNK-UNK-2ede4078-16
0.202

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Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C

KEI-TRE-d5e2018a-86
0.202

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NC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-1
0.202

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.202

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O=C(Nc1cncc2cc(Cl)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-b7309adf-2
0.202

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O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-f06bfa8e-5
0.202

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CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.202

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COc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

JOH-UNI-f51e3bbc-2
0.202

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O=C(Nc1cncc2cc(CO)ccc12)C1CCOc2ccc(Cl)cc21

ALP-POS-82da25a3-1
0.202

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Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.200

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-6
0.200

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.200

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Discussion:

Contributor: London Lab, Weizmann Institute - Tue, 23 Jun 2020 04:53:57 +0000