Molecule Details

FRA-DIA-0fa076fe-1 View Submission
O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21
MW: 324.07
Fraction sp3: 0.11
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 51.22
cLogP: 4.0
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CO3)N1

FRA-DIA-b66f7109-2

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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COc1ccccc1OCCC(=O)Nc1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-1

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O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21

FRA-DIA-c7e803f4-1

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O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21

FRA-DIA-c7e803f4-1
1.000

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O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cccc21

RAL-THA-05e671eb-21
0.720

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O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cc(O)cc21

FRA-DIA-0fa076fe-2
0.697

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O=C(Nc1cncc2ccccc12)C1COCc2c(Cl)cccc21

ALP-UNI-c3ef0aba-1
0.646

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2c(O)cc(Cl)cc21

MAR-UCB-6ab2ec87-4
0.637

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.593

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.593

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.593

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.593

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O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CO3)N1

FRA-DIA-b66f7109-2
0.582

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O=C(Nc1cncc2ccccc12)C1CCOc2cccc(Cl)c21

RAL-THA-05e671eb-32
0.571

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O=C(Nc1cncc2ccccc12)C1CCOc2c1ccc(Cl)c2Cl

ALP-POS-869ac754-2
0.566

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cccc21

RAL-THA-05e671eb-22
0.554

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O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4
0.554

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O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21

RAL-THA-05e671eb-1
0.542

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O=C(Nc1cncc2ccccc12)C1CCOc2c(O)ccc(Cl)c21

ALP-UNI-4b8a177c-1
0.540

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O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

ALP-UNI-3735e77e-2
0.540

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O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

RAL-THA-05e671eb-16
0.540

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O=C(Nc1cc(=O)[nH]c2ccccc12)[C@H]1COc2c(Cl)cccc21

FRA-DIA-0fa076fe-4
0.536

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RYA-UNI-6d7114fd-1
0.535

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RAL-THA-05e671eb-2
0.535

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.535

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.529

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O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

BEN-DND-f2e727cd-4
0.529

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O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-5
0.529

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O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

ALP-UNI-c3ef0aba-2
0.529

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-2
0.529

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O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

RAL-THA-05e671eb-25
0.529

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COc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-23
0.529

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O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-8
0.529

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

EDJ-MED-12f7f543-1
0.529

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N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-24
0.529

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-05e671eb-27
0.523

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)c(Cl)c21

EDJ-MED-e4b030d8-10
0.523

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Cc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-29
0.517

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)c(F)c2N1

VLA-UNK-9a7dc93f-3
0.517

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.517

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Cc1c(Cl)ccc2c1[C@H](C(=O)Nc1cncc3ccccc13)CCO2

EDJ-MED-e4b030d8-8
0.517

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O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21

ALP-POS-ce760d3f-1
0.517

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(F)c21

RAL-THA-05e671eb-28
0.517

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.517

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O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-4
0.512

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.511

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.511

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.511

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

MAT-POS-b3e365b9-1
0.511

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.511

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O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.511

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.511

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-2
0.511

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

MAT-POS-b3e365b9-2
0.511

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.511

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3
0.511

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-d91e0300-1
0.511

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

RAL-THA-05e671eb-10
0.511

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Cc1cc2c(cc1Cl)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-9
0.511

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-9
0.511

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-2
0.511

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O=C(Nc1cncc2ccccc12)C1CC=Nc2ccc(Cl)cc21

BEN-BAS-c2bc0d80-1
0.506

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2N1

MAT-POS-f39f51fd-1
0.506

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-2
0.506

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-6
0.506

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O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-5
0.506

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CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.500

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-5
0.500

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COc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-30
0.500

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O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-5
0.500

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-14
0.500

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COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

MAT-POS-43fe65f4-1
0.500

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CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-1
0.500

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O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccccc21

BEN-DND-11faade0-1
0.500

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O=C(Nc1cncc2ccccc12)C1CC(F)(F)Oc2ccc(Cl)cc21

MAT-POS-2e8b2191-3
0.500

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-4
0.500

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COc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-35
0.500

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O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-10
0.500

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-7
0.500

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.500

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O=C(Nc1cncc2ccccc12)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-11
0.500

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CC1(C)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-2e8b2191-2
0.500

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.500

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N#Cc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-31
0.495

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O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALF-EVA-b701bd13-6
0.495

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21

RAL-THA-05e671eb-17
0.495

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Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-18
0.495

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O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-10
0.495

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O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.495

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O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-UNI-ba800595-2
0.495

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)nc21

EDJ-MED-e4b030d8-9
0.494

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O=C(Nc1cncc2ccccc12)C1CCOc2cccc(F)c21

RAL-THA-05e671eb-33
0.494

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Cc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-34
0.494

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-1
0.494

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.494

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O=C(Nc1cncc2ccccc12)C1CCNc2c(Cl)cc(Cl)cc21

ALP-UNI-ba800595-1
0.494

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-4
0.490

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O=C(Nc1cncc2ccccc12)C1CC=Nc2c1[nH]c(Cl)cc2=O

BEN-BAS-c2bc0d80-4
0.489

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MIC-UNK-45817b9b-1
0.489

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.489

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O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

EDJ-MED-a6bd50ad-1
0.489

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O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-2
0.489

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

MIC-UNK-8758c41d-3
0.489

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Discussion:

Contributor: Frank von Delft, Diamond Light Source - Thu, 24 Sep 2020 05:37:09 +0000