Molecule Details

DAR-DIA-0cde14eb-34 View Submission
O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2
MW: 432.07
Fraction sp3: 0.4
HBA: 2
HBD: 1
Rotatable Bonds: 4
TPSA: 41.99
cLogP: 4.57
Covalent Warhead: ✗
Covalent Fragment: ✗

tertiary_halide_sulfate

iodine

Filter6_benzyl_halide

Filter9_metal

unacceptable atoms

Alkyl Halide

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-31
0.773

View
O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-33
0.750

View
O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-32
0.740

View
N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-45
0.713

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.671

View
O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-38
0.583

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.575

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Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-4
0.568

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-44
0.557

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O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-49
0.535

View
CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-35
0.462

View
O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-37
0.462

View
CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2c1CCCC2

ALP-POS-df536be7-2
0.453

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.447

View
O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-36
0.446

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-42
0.442

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N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-2
0.437

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N#CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-39
0.436

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-41
0.427

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N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-1
0.421

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Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-1
0.420

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-43
0.414

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N#CC1(CS(=O)(=O)NCc2c(F)cc(F)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-3
0.404

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Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.400

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Cc1ccncc1NC(=O)Cc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-3
0.396

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1NCCC2

JIN-POS-6dc588a4-20
0.394

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCO2

EDJ-MED-976da9a6-2
0.394

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CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.394

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O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.388

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Cc1ccncc1NC(=O)Cc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-14
0.383

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCN2

MAT-POS-14ad9fe9-1
0.379

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O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-48
0.379

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COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-1
0.375

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CC1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-5fe48310-1
0.375

View
C[C@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

MIK-ENA-5d9157e9-5
0.375

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C[C@@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

MIK-ENA-5d9157e9-6
0.375

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O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-47
0.375

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCC2

EDJ-MED-976da9a6-1
0.365

View
O=C(Nc1cncc2c1CCCC2)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-2
0.364

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N#CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-59
0.364

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

RUB-POS-1325a9ea-1
0.362

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

MAT-POS-f7918075-7
0.362

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O=C(Nc1cncc2c1CCCC2)[C@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-58cd43d0-1
0.352

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O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-78dbf1b8-1
0.352

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O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-4483ae88-4
0.352

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1

ALP-POS-e6e0c683-3
0.349

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CNC(=O)CN1CC(C(=O)Nc2cncc3c2CCCC3)c2cc(Cl)ccc2C1=O

ALP-POS-4483ae88-3
0.345

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O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.340

View
O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.337

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Br)c12

MIC-UNK-51049f1a-6
0.333

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12

MAT-POS-90fd5f68-38
0.330

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.330

View
COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.327

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

MIC-UNK-50cce87d-3
0.326

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

RUB-POS-1325a9ea-3
0.326

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12

JIN-POS-6dc588a4-12
0.326

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

PET-UNK-8df914d1-3
0.326

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.326

View
O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-49
0.323

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MIC-UNK-8971c93c-1
0.323

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CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2

BAR-COM-0f94fc3d-49
0.323

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MAT-POS-f7918075-4
0.323

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Cl)c12

EDJ-MED-6ab52e52-1
0.319

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Cc1ccncc1NC(=O)Cc1cccc([S+](C)[O-])c1

DAR-DIA-0cde14eb-78
0.319

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-2
0.319

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.319

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.318

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.318

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

PET-UNK-6314f867-3
0.316

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)(F)F)c12

MIC-UNK-668ac5de-1
0.316

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.316

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ncc12

RUB-POS-1325a9ea-13
0.316

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.315

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-19
0.314

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

MAT-POS-90fd5f68-1
0.313

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

MIC-UNK-50cce87d-1
0.312

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(O)ccc12

MAT-POS-bb423b95-8
0.312

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

RUB-POS-1325a9ea-2
0.312

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

RUB-POS-1325a9ea-19
0.312

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.312

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.312

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.311

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.311

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.311

View
Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.310

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

MIC-UNK-7574fcc6-1
0.309

View
CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.309

View
Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.309

View
Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.308

View
Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.308

View
COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-4
0.306

View
COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-9
0.306

View
CN1CC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c2C1=O

EDJ-MED-c7fc9efa-2
0.306

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-7
0.305

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.305

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.305

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.305

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

JOH-UNI-abfda500-5
0.304

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

ANN-UNI-98d2bf15-3
0.304

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

TRY-UNI-714a760b-3
0.304

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Discussion:

Contributor: Daren Fearon, Diamond Light Source - Sat, 30 May 2020 01:09:36 +0000