Molecule Details

DAR-DIA-ecdbc7dd-1 View Submission
O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCOc2ccc(Cl)cc21
MW: 468.14
Fraction sp3: 0.15
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 69.04
cLogP: 5.6
Covalent Warhead: ✗
Covalent Fragment: ✗

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

EDJ-MED-92e193ae-1

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

EDG-MED-971238d3-5

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O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCNc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-6
0.696

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O=C(Nc1cncc2ccccc12)C1(CN2CC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-13
0.696

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O=C(Nc1cncc2ccccc12)C1(CN2CCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-4
0.683

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O=C(Nc1cncc2ccccc12)C1(CN2CCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-3
0.670

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O=C(Nc1cncc2ccccc12)C1(CN2CCOCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-5
0.657

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O=C(Nc1cncc2ccccc12)C1(CN2CCCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-11
0.657

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O=C(Nc1cncc2ccccc12)C1(CO)CCOc2ccc(Cl)cc21

MAT-POS-9db1e783-2
0.657

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

EDG-MED-971238d3-2
0.657

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O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-4
0.654

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O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-1
0.654

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

EDG-MED-971238d3-10
0.654

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NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-1
0.650

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NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-1
0.650

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

EDG-MED-971238d3-5
0.650

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

MAT-POS-2bb0cf2b-1
0.650

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CC(=O)N1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-18
0.645

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CN1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-2
0.645

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CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-2
0.644

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CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-2
0.644

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C=CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-8
0.639

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

EDG-MED-971238d3-9
0.638

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

JAG-UCB-706446eb-3
0.638

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O=C(Nc1cncc2ccccc12)C1(CCO)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-3
0.638

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

EDG-MED-971238d3-6
0.638

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

EDG-MED-971238d3-3
0.638

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NS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-6
0.636

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

MAT-POS-f9802937-5
0.636

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CS(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-4
0.636

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

MAT-POS-f9802937-6
0.636

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CNC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-2
0.636

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CN(C)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-3
0.632

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CN(C)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-3
0.632

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CC(C)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-424a8a89-2
0.630

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COC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-5
0.630

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CN(C)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-1
0.630

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

MAT-POS-f9802937-3
0.630

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

MAT-POS-f9802937-4
0.630

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O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)CCO)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-8
0.627

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CCS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-2
0.626

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CS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-1
0.626

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COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-11
0.626

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O=C(O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-11
0.624

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CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-9
0.620

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CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-8
0.620

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

EDG-MED-971238d3-8
0.620

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

EDG-MED-971238d3-7
0.620

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

EDJ-MED-28ec730d-2
0.615

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O=C(Nc1cncc2ccccc12)C1(COc2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-13
0.613

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O=C(Nc1cncc2ccccc12)C1(CNc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-5
0.611

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CNC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-12
0.609

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CCOCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-12
0.609

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O=C(Nc1cncc2ccccc12)C1(CCC2CC2)CCOc2ccc(Cl)cc21

ALP-POS-477dc5b7-3
0.609

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CNS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-5
0.609

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncncn1

EDJ-MED-d203f206-20
0.609

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COC(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-10
0.607

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CN(C)C(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-13
0.607

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NC(=O)C1CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-1
0.607

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[S+]([O-])CC1

EDJ-MED-d203f206-37
0.607

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CC1OCCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-7
0.607

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CN(C)S(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-7
0.604

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COC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-6
0.604

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CNC(=O)COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-9c80c481-1
0.602

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CN1C[C@@H]2C[C@H]1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-13
0.602

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NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-42
0.602

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O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1

EDJ-MED-4c7486ba-9
0.600

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O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1

EDJ-MED-40433386-3
0.600

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O=C(Nc1cncc2ccccc12)[C@@]1(CNC(=O)[C@]2(O)CCSC2)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-12
0.600

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O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(O)CCSC1

MAT-POS-3b97339c-1
0.600

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O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@]1(O)CCSC1

EDJ-MED-40433386-7
0.600

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O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1CO

EDG-MED-ba1ac7b9-2
0.598

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1cnncn1

EDJ-MED-d203f206-13
0.598

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

EDJ-MED-28ec730d-1
0.598

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CN(C)S(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-5
0.598

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CC1CN(C)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-15
0.595

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O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1CCC1

EDJ-MED-40433386-5
0.595

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncon1

EDJ-MED-d203f206-2
0.595

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O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncon1

CHO-MSK-a31cca77-4
0.595

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COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-424a8a89-1
0.593

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

JAG-UCB-706446eb-2
0.593

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

JAG-UCB-706446eb-4
0.593

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COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-3
0.593

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O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

DAR-DIA-ecdbc7dd-16
0.593

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CS(=O)(=O)NCCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-13
0.593

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NCC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDJ-MED-40433386-10
0.593

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CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-3496895b-3
0.592

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CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-80f122c8-2
0.592

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CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-76695c4f-6
0.592

View
CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-10
0.592

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CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-8e43a71e-3
0.592

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NC(=O)[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-22
0.592

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](O)C1

EDJ-MED-d203f206-26
0.592

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H](O)C1

EDJ-MED-d203f206-43
0.592

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

JAG-UCB-706446eb-1
0.591

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

EDJ-MED-fcba3f31-5
0.591

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NC(=O)[C@H]1C[C@@H](O)CN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-33
0.590

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Cn1ccnc1NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-14
0.590

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1[C@H](CO)CCC[C@@H]1CO

EDJ-MED-d203f206-19
0.588

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C[C@@]12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C[C@@]1(C)C(=O)NC2=O

KAD-UNI-8a629cb0-31
0.588

View
CC12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC1(C)C(=O)NC2=O

ALP-UNI-76695c4f-10
0.588

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Cn1cnnc1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-a31cca77-2
0.588

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Fri, 22 Jan 2021 20:57:32 +0000