Molecule Details

MAT-POS-bb423b95-7 View Submission
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12
Molecular Properties
SMILES:
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12
MW: 310.09
Fraction sp3: 0.11
HBA: 2
HBD: 0
Rotatable Bonds: 3
TPSA: 33.2
cLogP: 4.09
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-047-565-182
Activity Data
IC50 (µM) - Fluorescence: 34.3682484253434
IC50 (µM) - RapidFire: 48.193545284778
Order Status
Ordered: 2020-08-16
Synthesis Location: enamine
Shipped: 2020-09-01

O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17
0.694

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O=CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-1
0.694

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COC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-2
0.680

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

PET-UNK-5ecb6237-1
0.676

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O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-6c2be958-1
0.671

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O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-15
0.671

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

PET-UNK-a692de38-1
0.658

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CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12

ALF-EVA-a24cc7ce-7
0.648

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O=C(Cc1cccc(Cl)c1)N(c1cncc2ccccc12)S(=O)(=O)F

JOH-UNI-50ce7ec3-2
0.645

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-1
0.636

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O=C(Cc1cccc(Cl)c1)N(C(=O)C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-1
0.636

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

DAR-DIA-56cf811e-1
0.636

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O=C(Cc1cccc(Cl)c1)N(CC(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-2
0.636

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-16
0.636

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O=C(Cc1cccc(Cl)c1)N(N=C=S)c1cncc2ccccc12

DAR-DIA-076fb6ea-15
0.628

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N#CC#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-5
0.625

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NC(=O)CCN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-2
0.620

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C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-50ce7ec3-1
0.620

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C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-8
0.613

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CN(C)C/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-11
0.607

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COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-3
0.607

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O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-5
0.598

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

DAR-DIA-56cf811e-3
0.590

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O=C(/C=C/C(F)(F)F)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-5
0.590

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O=C(Cc1cccc(Cl)c1)N(Cc1cnc[nH]1)c1cncc2ccccc12

ALP-UNI-44c99a80-1
0.590

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O=C(Cc1cccc(Cl)c1)N(Cc1cnco1)c1cncc2ccccc12

ALP-UNI-44c99a80-4
0.583

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(Cl)c12

MIC-UNK-67d4a29a-1
0.579

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O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.576

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Cc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-3
0.564

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12

JOH-UNI-3fc3434e-13
0.562

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12

JOH-UNI-ee5ed7c8-13
0.562

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(F)c12

MIC-UNK-67d4a29a-2
0.557

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COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.550

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O=C(Cc1cccc(Cl)c1)N(C#CC1CCCN1)c1cncc2ccccc12

DAR-DIA-076fb6ea-9
0.543

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C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-5
0.536

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C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-5
0.536

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CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-ee5ed7c8-7
0.536

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CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-3fc3434e-7
0.536

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

JOH-UNI-3fc3434e-9
0.530

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

JOH-UNI-ee5ed7c8-9
0.530

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.527

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.527

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.526

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O=C(/C=C/CN1CCCCC1)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-12
0.521

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.519

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CN(C(=O)Cc1cccc(Cl)c1)c1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-3fc3434e-10
0.512

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CN(C(=O)Cc1cccc(Cl)c1)c1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-ee5ed7c8-10
0.512

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.463

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-75715966-2
0.462

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C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2ccccc12

MAT-POS-e69ad64a-3
0.453

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CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-2
0.449

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C#CC(=O)N1CCOc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-3fc3434e-12
0.446

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C#CC(=O)N1CCOc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-ee5ed7c8-12
0.446

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CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-d899bab6-1
0.442

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CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-25
0.442

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.439

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.439

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.439

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C=CC(=O)N(C(=O)Cc1ccc(Cl)cc1)c1cncc2ccccc12

PET-UNK-e8c7a26f-1
0.435

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.435

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CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2
0.435

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O=C(Cc1cccc(Cl)c1)Nc1c(F)ncc2ccccc12

RUB-POS-1325a9ea-18
0.434

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.434

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

MAT-POS-6c284e65-2
0.429

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12

JOH-UNI-6fede743-2
0.429

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

ALP-POS-c3a96089-4
0.429

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

MAT-POS-6c284e65-1
0.427

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CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-21
0.427

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

JOH-UNI-3fc3434e-8
0.424

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Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

RUB-POS-1325a9ea-4
0.424

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

JOH-UNI-ee5ed7c8-8
0.424

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Cc1nnc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)s1

ALP-POS-b3306dea-1
0.421

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CN(C)S(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-36
0.418

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.417

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CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-d899bab6-2
0.416

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-8df914d1-1
0.414

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1
0.414

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CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)S(C)(=O)=O

MAT-POS-90fd5f68-28
0.413

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CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4
0.411

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-c3a96089-3
0.410

View
O=S(=O)(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-76eab5ce-1
0.410

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

MAT-POS-90fd5f68-7
0.409

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CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-22
0.409

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O=C(Cc1cccc(Cl)c1)N(c1cnc(C(F)F)c2ccccc12)S(=O)(=O)F

JOH-UNI-50ce7ec3-4
0.409

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(CO)cc12

MAT-POS-90fd5f68-40
0.407

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.405

View
CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-20
0.404

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CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-d899bab6-3
0.404

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O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-3fc3434e-11
0.404

View
O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-ee5ed7c8-11
0.404

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O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-5
0.404

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)O)cc12

MAT-POS-90fd5f68-37
0.402

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Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-29385cc1-4
0.402

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(Cl)c12

EDJ-MED-c5ca5386-1
0.400

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

RUB-POS-1325a9ea-3
0.400

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Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.400

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Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.400

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

MIC-UNK-50cce87d-3
0.400

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CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-31
0.400

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COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-39
0.400

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 12 Aug 2020 20:36:58 +0000