Molecule Details

DAR-DIA-0587064e-11 View Submission
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCCC(F)(F)F)cc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCCC(F)(F)F)cc(Cl)cc21
MW: 449.11
Fraction sp3: 0.27
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 63.25
cLogP: 5.76
Covalent Warhead: ✗
Covalent Fragment: ✗

high halogen content (>3)

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

EDJ-MED-92e193ae-1

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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CCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-13
0.824

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COCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-16
0.806

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O=C(Nc1cncc2ccccc12)C1CCNc2c(OCC3CC3)cc(Cl)cc21

DAR-DIA-0587064e-14
0.766

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O=C(Nc1cncc2ccccc12)C1CCNc2c(OCCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-21
0.765

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O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-18
0.735

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O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-23
0.720

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O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-25
0.709

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

MAT-POS-5369c344-2
0.660

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

DAR-DIA-0587064e-10
0.660

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

ALP-UNI-ba800595-1
0.632

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N#Cc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-2
0.616

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

EDJ-MED-92e193ae-1
0.576

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

EDJ-MED-92e193ae-2
0.576

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.576

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.576

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O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ALP-POS-fe871b40-6
0.554

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

ALF-EVA-82cf4849-1
0.554

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O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ROB-UNI-611831f5-2
0.554

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N#Cc1c(Cl)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-2
0.553

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N#Cc1c(F)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-1
0.552

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

MAT-POS-78e1d523-5
0.550

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

MAT-POS-78e1d523-6
0.550

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

MAT-POS-f9802937-8
0.550

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

MAT-POS-f9802937-9
0.550

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

ALP-UNI-3735e77e-4
0.550

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

ALP-UNI-ba800595-2
0.549

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

ALP-POS-fe871b40-10
0.549

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

MAT-POS-5369c344-4
0.542

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-12
0.542

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21

ALF-EVA-82cf4849-2
0.538

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

LAU-MED-88a3970a-1
0.537

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

LAU-MED-88a3970a-2
0.537

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COCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-17
0.532

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O=C(Nc1cncc2ccccc12)C1CCNc2c1cc(Cl)c(F)c2OCc1ccc(F)cc1Cl

DAR-DIA-0587064e-27
0.530

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

LAU-MED-88a3970a-4
0.527

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

LAU-MED-88a3970a-3
0.527

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O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CCN3)N1

FRA-DIA-b66f7109-4
0.523

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(=O)N3CCOCC3)cc(Cl)cc21

KAD-UNI-877d7bed-10
0.521

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O=C(Nc1cncc2ccccc12)C1CCNc2nc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-3
0.515

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

EDJ-MED-e4b030d8-4
0.514

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-20
0.513

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

EDJ-MED-e4b030d8-7
0.509

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.509

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.509

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

MAT-POS-43fe65f4-1
0.509

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21

DAR-DIA-0587064e-15
0.509

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21

MAT-POS-5369c344-1
0.509

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-11
0.509

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-50c39ae8-8
0.509

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3cccnc3)cc(Cl)cc21

MAT-POS-5369c344-6
0.509

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CC(=O)NCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

NAU-LAT-0543f7f2-10
0.504

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Cc1nc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-5
0.500

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O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Nc2ccc(Cl)cc21

ROB-UNI-322e8f70-2
0.495

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O=C1NC(=O)C(CCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1

KAD-UNI-877d7bed-12
0.492

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCN3C(=O)CCC3=O)cc(Cl)cc21

KAD-UNI-877d7bed-16
0.492

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-1
0.492

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccn3)cc(Cl)cc21

MAT-POS-5369c344-5
0.491

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccncc3)cc(Cl)cc21

MAT-POS-5369c344-7
0.491

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

PET-UNK-c0891748-2
0.490

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O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-8
0.490

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O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

RAL-THA-05e671eb-25
0.490

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O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-5
0.490

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

EDJ-MED-12f7f543-1
0.490

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NS(=O)(=O)c1ccc(OCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cc1

KAD-UNI-877d7bed-2
0.488

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

MAT-POS-5369c344-3
0.487

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-19
0.487

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O=C(Cc1cc(Cl)cc(OCCC(F)(F)F)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-1
0.486

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

MAT-POS-f39f51fd-1
0.486

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O=C(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)Nc1cnccn1

KAD-UNI-877d7bed-15
0.483

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

KAD-UNI-877d7bed-18
0.483

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O=C(Nc1cncc2ccccc12)C1CCOc2c1cc(Cl)cc2C(F)(F)CO

MIC-UNK-08fa0751-1
0.482

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

ALF-EVA-b701bd13-5
0.481

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O=C(CCNC(=O)C(F)(F)F)COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

KAD-UNI-877d7bed-14
0.480

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NC(=O)C(O)(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)c1ccccc1

KAD-UNI-877d7bed-1
0.479

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-22
0.479

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-3
0.479

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-5
0.479

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N#Cc1cc(Cl)cc2c1NC(=O)CC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-13
0.477

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

RAL-THA-05e671eb-17
0.477

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-91acba05-3
0.476

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-66a736cf-1
0.476

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O=C(Nc1cncc2ccccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-13
0.476

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O=C(Nc1cncc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-14
0.476

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-24
0.475

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-4
0.475

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O=C(Nc1cncc2ccccc12)C1CCN(C(=O)CO)c2ccc(Cl)cc21

RAL-THA-4aa06b95-2
0.473

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NC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-1
0.472

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

RAL-THA-05e671eb-16
0.472

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

ALP-UNI-3735e77e-2
0.472

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCOC3CCS(=O)(=O)CC3)cc(Cl)cc21

KAD-UNI-877d7bed-6
0.472

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O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.471

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-2
0.471

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CCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-3
0.468

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C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-12
0.467

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

ALP-POS-ce760d3f-1
0.467

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COCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-14
0.465

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COCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-13
0.465

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CN(C)S(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-14
0.464

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CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-13
0.464

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O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-26
0.464

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Tue, 23 Feb 2021 10:10:32 +0000