Molecule Details

DAR-DIA-bd041b9b-28 View Submission
Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1
Molecular Properties
SMILES:
Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1
MW: 368.08
Fraction sp3: 0.12
HBA: 6
HBD: 2
Rotatable Bonds: 4
TPSA: 116.46
cLogP: 1.87
Covalent Warhead: ✗
Covalent Fragment: ✗

C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-7

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N#Cc1ncccn1

AAR-POS-f650c5f2-3

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Cc1cc(C(=O)CCl)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

TAT-ENA-80bfd3e5-37

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

MAT-POS-b3e365b9-1

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-18
0.706

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-27
0.659

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.607

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.524

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CN(C(=O)c1ccc(=O)[nH]n1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-21
0.475

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-3
0.462

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-19
0.412

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-10
0.405

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-16
0.404

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CN(C(=O)c1n[nH]c(=O)c2ccccc12)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-4
0.354

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Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32
0.345

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.326

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-2
0.325

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CN(C(=O)c1cccnc1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-20
0.321

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Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-24
0.317

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.312

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CC1COc2ccc(Cl)cc2C1Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-30
0.311

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Cn1c(C#N)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-31
0.306

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.304

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Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.301

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.301

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.301

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N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3
0.301

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Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-6
0.301

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.300

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-5
0.299

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-5
0.295

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-6314f867-2
0.295

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Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-5
0.292

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Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-1
0.291

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Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14
0.291

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Cc1cccn2c(NC(=O)Cc3cccc(Cl)c3)cnc12

EDJ-MED-b24713dc-4
0.291

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

AGN-NEW-c7b24fe3-4
0.289

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Cc1ccccc1-n1cncc1NC(=O)Cc1cccc(Cl)c1

BEN-DND-1e24cf73-2
0.288

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.287

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.287

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O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.287

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.287

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.287

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.286

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-12
0.286

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Cc1c(NC(=O)Cc2cccc(Cl)c2)cn[nH]c1=O

MIC-UNK-d935700b-1
0.283

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.282

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O=c1ccccn1Cc1snnc1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-6
0.282

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.281

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COc1cccc(-n2cncc2NC(=O)Cc2cccc(Cl)c2)c1

BEN-DND-1e24cf73-6
0.280

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.280

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.280

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.280

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.280

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.280

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-15
0.280

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Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-b24713dc-2
0.280

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

MIC-UNK-66895286-1
0.280

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O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1

JAN-GHE-5a013bed-11
0.280

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

MAT-POS-f7918075-7
0.279

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.279

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.279

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

RUB-POS-1325a9ea-1
0.279

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COc1ccccc1-n1cncc1NC(=O)Cc1cccc(Cl)c1

BEN-DND-1e24cf73-4
0.278

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.278

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O=C(Cc1cccc(Cl)c1)Nc1cccc2cn[nH]c12

EDJ-MED-c8e7a002-12
0.277

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.277

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-1e24cf73-1
0.277

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1F

BEN-DND-1e24cf73-5
0.276

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CC(C)n1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

MIC-UNK-f2576da4-1
0.276

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.275

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.275

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccnc12

EDJ-MED-c8e7a002-14
0.275

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cn[nH]c12

RUB-POS-1325a9ea-12
0.275

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Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.275

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12

EDJ-MED-c8e7a002-13
0.275

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.274

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Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.274

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c(=O)c1C1CC1

MIC-UNK-d935700b-2
0.272

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.272

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.272

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O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.272

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12

EDJ-MED-c8e7a002-16
0.272

View
O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.272

View
O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.272

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCN2

MAT-POS-14ad9fe9-1
0.271

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.270

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.270

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

MIC-UNK-9dc9fcd1-4
0.270

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Cn1ncc2c(NC(=O)Cc3cccc(Cl)c3)cncc21

RUB-POS-1325a9ea-15
0.269

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Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-b24713dc-3
0.269

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.269

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N#Cc1nccn1CCCc1cccc(Cl)c1

AAR-RCN-845f9611-1
0.268

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

MAT-POS-bb423b95-6
0.267

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.267

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JOH-UNI-6fede743-3
0.267

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JIN-POS-6dc588a4-19
0.267

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O=c1[nH]c(Cc2cccc(Cl)c2)nc2cnccc12

JOH-UNI-61f30276-1
0.267

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CNc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-12
0.267

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.267

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-9
0.267

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

MAT-POS-90fd5f68-2
0.266

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N#CNN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-a692de38-1
0.266

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.266

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Wed, 11 Nov 2020 17:29:00 +0000