Molecule Details

DAR-DIA-5a24bef0-17 View Submission
CN(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CN(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1
MW: 316.11
Fraction sp3: 0.25
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 62.46
cLogP: 3.33
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-e4b030d8-13

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Nc1cncc2c1CCCN2C(=O)Cc1cccc(Cl)c1

ALP-POS-cd485364-2

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4

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CC(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-14
0.600

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C[C@H](C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-15
0.600

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C[C@@H](C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-16
0.600

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Nc1cncc2c1CCCN2C(=O)Cc1cccc(Cl)c1

ALP-POS-cd485364-2
0.542

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-6
0.468

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C[C@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-9
0.468

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Nc1cncc2c1CCCN2C(=O)[C@@H]1COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-13
0.457

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Nc1cncc2c1CCCN2C(=O)Cc1ccc(Cl)c(Cl)c1

DAR-DIA-5a24bef0-8
0.448

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-3
0.443

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-7
0.442

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C[C@]1(C(=O)N2CCCc3c(N)cncc32)CNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-10
0.442

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-1
0.438

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-5
0.436

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-4
0.429

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-2
0.423

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Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-3
0.349

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Nc1cncc2c1CCCC21CCN(c2cccc(Cl)c2)C1=O

DAR-DIA-5a24bef0-12
0.344

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Nc1cncc2c1CCCC21CCCN(c2cccc(Cl)c2)C1=O

DAR-DIA-5a24bef0-11
0.323

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.294

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.294

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Cc1ccncc1NC(=O)N(c1cccc(Cl)c1)c1cccc(Cl)c1

EDG-MED-0da5ad92-19
0.289

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CN(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-11
0.286

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CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-17
0.283

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O=C(CN1CCNCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-7
0.282

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(Cl)c1

WAR-XCH-b6889685-7
0.281

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.280

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O=C1[C@H](c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

PET-UNK-431b3bfb-1
0.279

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O=C1C(c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

ALP-UNI-58319883-2
0.279

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Cc1c(N)cncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-15
0.277

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.276

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O=C1N(c2cncc3ccccc23)CCCC1(O)c1cccc(Cl)c1

EDJ-MED-96f6b92c-1
0.276

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O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.276

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O=C(Nc1cncc2ccccc12)N(CC1CCCO1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-4
0.275

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CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-18
0.275

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C=CC(=O)N(c1cccc(Cl)c1)C(C(=O)NC(C)(C)C)c1cccnc1

JAN-GHE-d851b096-8
0.275

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O=C(Nc1cccnc1)N(CN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-16
0.275

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CC(=O)N1CCC2(CC1)CCN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-3
0.274

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCC(N2CCCCC2)CC1

MIC-UNK-cdc2493e-13
0.274

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.274

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.273

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)N2c1cccc(Cl)c1

MIC-UNK-9582b2c5-3
0.272

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Cc1c(N)cncc1NC(=O)CC1(c2cccc(Cl)c2)CCCCC1

WAR-XCH-72a8c209-2
0.272

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Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.272

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CC(CNCC1CCCO1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-c749d764-22
0.271

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CC(CNCC1CCCO1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-4
0.271

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CC1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-15
0.271

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O=C(Cc1cccc(Cl)c1)N1CCc2ccncc21

SAM-UNK-2684b532-14
0.271

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O=C(Nc1cncc2ccccc12)N(CCC1CCCO1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-2
0.270

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCC(N2CCCCC2)C1

MIC-UNK-cdc2493e-14
0.270

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-5
0.269

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-11
0.269

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O=C(Nc1cccnc1)N(CCN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-17
0.269

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.269

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.269

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CC(=O)Nc1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-3
0.269

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CN(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-12
0.269

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.268

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Cc1ccncc1NC(=O)N(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-2
0.268

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CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-6
0.267

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CC(=O)N(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-20
0.266

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CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-19
0.265

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O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-8
0.265

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O=C1N(c2cncc3ccccc23)CCC1(O)c1cccc(Cl)c1

MAT-POS-d8472c4f-1
0.265

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O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-1
0.265

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O=C1N(c2cncc3ccccc23)CC[C@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-3
0.265

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-13
0.265

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O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-450cb4f9-2
0.265

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.264

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CC(=O)Nc1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-2
0.264

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CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-14
0.264

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CC(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-1
0.263

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Cc1ccncc1NC(=O)N(Cc1ccccc1)c1cccc(Cl)c1

EDG-MED-0da5ad92-20
0.262

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Cc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-11
0.262

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.261

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CC(=O)N(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-21
0.261

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Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C

JAN-GHE-83b26c96-10
0.260

View
CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1

MAT-POS-24589f88-14
0.260

View
O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.260

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CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1

BEN-DND-d1eb1f41-7
0.260

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.260

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COC1(c2cccc(Cl)c2)CCCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-2
0.259

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O=C(Nc1cncc2ccccc12)N(CCC1CCCC1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-1
0.259

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.258

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

JAN-GHE-83b26c96-15
0.258

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

EDG-MED-0da5ad92-1
0.258

View
O=C(Nc1cncnc1)N(c1cccc(Cl)c1)c1ccc(Cl)s1

SEA-TRI-04ff6e57-1
0.258

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CN(C)c1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-5
0.257

View
CN(C)c1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

FRA-DIA-13af2da5-1
0.257

View
O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.257

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O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-3
0.257

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O=C(Nc1cccnc1)N(CN1CCNCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-4
0.257

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Cc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-7
0.257

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

JOH-UNI-ee5ed7c8-12
0.257

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CC2CCCC2C1

MIC-UNK-cdc2493e-4
0.257

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CC2CCCCC2C1

MIC-UNK-cdc2493e-5
0.257

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

JOH-UNI-3fc3434e-12
0.257

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CN(C)c1cncc(CN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

ALP-POS-ddb41b15-3
0.257

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCc2ccccc2C1

MIC-UNK-cdc2493e-7
0.257

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.255

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Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.255

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Tue, 22 Dec 2020 01:18:00 +0000