Molecule Details

EDG-MED-fe7487f8-4 View Submission
O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21
MW: 317.1
Fraction sp3: 0.4
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 71.84
cLogP: 2.8
Covalent Warhead: ✗
Covalent Fragment: ✗

CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-6

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4

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

MIC-UNK-91acba05-3

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MIC-UNK-91acba05-2

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5

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O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21

JAN-GHE-299e5c7e-3
0.582

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O=C(Nc1nncn1C1CC1)C1CCCc2ccc(Cl)cc21

RAL-THA-5ed3c24e-1
0.580

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O=C1NCC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc21

RAL-THA-5ed3c24e-3
0.554

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-119787ef-1
0.554

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.554

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-968e8d9c-1
0.554

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O=C(Nc1nncn1C1CC1)[C@H]1CCN(CCO)c2ccc(Cl)cc21

EDG-MED-fe7487f8-5
0.547

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.537

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.537

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-18
0.537

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CC1(C)Oc2ccc(Cl)cc2[C@@H](C(=O)Nc2nncn2C2CC2)O1

EDG-MED-fe7487f8-11
0.517

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O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-4
0.506

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CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

RAL-THA-5ed3c24e-2
0.506

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-1
0.505

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-7
0.505

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C[C@@H]1C[C@@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

MIK-NEW-7f99bfc4-1
0.500

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.500

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.500

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.500

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O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-9
0.500

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C[C@H]1C[C@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

RAL-THA-f8a0f917-3
0.500

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

EDJ-MED-92e193ae-1
0.500

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

EDJ-MED-92e193ae-2
0.500

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O=C(Nc1cncc2cnsc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-10
0.495

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Cn1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-9
0.489

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O=C(Nc1nncn1C1CC1)[C@H]1OCCc2ccc(Cl)cc21

EDG-MED-fe7487f8-10
0.488

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Cn1ncc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-4
0.484

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O=C(Nc1cncc2oncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-11
0.484

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O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21

ANT-OPE-7b52af4b-1
0.482

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O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-5
0.479

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O=C(Nc1cncc2c1CC(O)CC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-1
0.479

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O=C(Nc1cncc2sncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-12
0.478

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CNC(=O)CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

EDJ-MED-fb79a796-2
0.474

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O=C(Nc1cncc2sccc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-7f7e354d-2
0.473

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O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-6
0.473

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O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-4
0.473

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O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-5
0.473

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O=C(Nc1nncn1C1COC1)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-8
0.472

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21

RAL-THA-6ca1b233-3
0.466

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CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1

BEN-DND-d1eb1f41-10
0.464

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CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc43)c2c1

MAT-POS-86c60949-2
0.464

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O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-3
0.460

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CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2nncn2C2CC2)C1

EDJ-MED-fb79a796-1
0.458

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CS(=O)(=O)Nc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

BAR-COM-ace1b61b-4
0.457

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

MAT-POS-e478a234-1
0.457

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O=C(Nc1nncn1C1CC(O)C1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-a38d41be-1
0.457

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

BAR-COM-ace1b61b-1
0.457

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21

JAG-UCB-c61058a9-34
0.455

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O=C(Nc1nncn1C1CC1)[C@@H]1CCCOc2ccccc21

ANT-OPE-06da2058-1
0.455

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O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.453

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CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1

EDG-MED-4b32601a-1
0.451

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1

EDG-MED-fe7487f8-2
0.451

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3nncn3C3CC3)C2)CC1

EDJ-MED-fb79a796-3
0.450

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Br)cc21

BRU-THA-a358fbdd-3
0.449

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-17
0.449

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-40
0.449

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

BAR-COM-df4db19c-1
0.449

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ADA-UCB-b1b30a00-10
0.449

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ALP-POS-beec22ab-1
0.449

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CC1(O)CCc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2C1

BEN-DND-d1eb1f41-2
0.444

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21

EDG-MED-fe7487f8-3
0.440

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CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.440

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CC(C(N)=O)c1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

BAR-COM-ace1b61b-2
0.438

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O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.437

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21

EDJ-MED-2c295496-1
0.437

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O=C(Nc1nncn1C1CC1)C1CCS(=O)(=O)c2ccccc21

NAU-LAT-8502cac5-8
0.437

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O=C(/C=C/c1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-3
0.435

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N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

ANT-OPE-3d7cb11b-3
0.435

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N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-4b32601a-2
0.435

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N#Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-fe7487f8-1
0.435

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(C(F)F)cc21

RAL-THA-6ca1b233-4
0.435

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O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-39
0.434

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.433

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O=C1CC(Oc2cc(Cl)cc3c2OCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-38
0.433

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21

BAR-COM-ace1b61b-3
0.433

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-19
0.432

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C#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-1
0.424

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.424

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-4
0.423

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CC(C)(C)S[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-5
0.423

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.422

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.422

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O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1

NAU-LAT-e1818702-4
0.419

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.418

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.418

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OC3CC3)cc21

JAG-UCB-c61058a9-35
0.406

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CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.402

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.402

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-f8a0f917-1
0.402

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COC1CC1n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-32
0.398

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-04a01eac-1
0.398

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

DAR-DIA-5a24bef0-2
0.394

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Cc1c(Cl)ccc2c1C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-f8a0f917-2
0.394

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

NAU-LAT-8502cac5-5
0.391

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JOH-UNI-9ad7e798-1
0.391

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-4
0.391

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-1
0.391

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

BRU-THA-a358fbdd-5
0.391

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COc1cc(Cl)cc(OC(=O)Nc2nncn2C2CC2)c1

JAN-GHE-f4ca5a00-6
0.391

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O=C(C[C@H]1Cc2cc(Cl)ccc2O1)Nc1nncn1C1CC1

JAG-UCB-c61058a9-8
0.387

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Discussion:

Contributor: Ed Griffen, MedChemica Ltd - Thu, 25 Jun 2020 09:25:38 +0000