Molecule Details

JAN-GHE-299e5c7e-4 View Submission
CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1
MW: 360.14
Fraction sp3: 0.5
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 69.04
cLogP: 3.8
Covalent Warhead: ✗
Covalent Fragment: ✗

CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1

EDG-MED-4b32601a-1
0.671

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

EDG-MED-fe7487f8-2
0.671

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

JAN-GHE-299e5c7e-5
0.644

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.581

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.581

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

JAG-UCB-c61058a9-18
0.581

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-6
0.551

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.544

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

JAG-UCB-119787ef-1
0.544

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

MAT-POS-968e8d9c-1
0.544

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

ERI-UCB-9c7ec71b-4
0.516

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

EDG-MED-fe7487f8-11
0.495

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

EDG-MED-fe7487f8-8
0.484

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

MIK-NEW-7f99bfc4-1
0.479

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

RAL-THA-f8a0f917-3
0.479

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.479

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

ROB-UNI-569bc02e-1
0.470

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

ADA-UCB-b1b30a00-7
0.470

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

ERI-UCB-a38d41be-1
0.455

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

JAN-GHE-299e5c7e-3
0.452

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C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-6
0.449

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIK-NEW-9ae4bfeb-1
0.449

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

BRU-THA-a358fbdd-4
0.449

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

EDG-MED-fe7487f8-14
0.448

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

JAG-UCB-c61058a9-19
0.447

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O=C(Nc1nncn1C1CC1)[C@]12C[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-1
0.440

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

RAL-THA-6ca1b233-2
0.439

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

EDG-MED-fe7487f8-10
0.438

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JOH-UNI-9ad7e798-1
0.438

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-1
0.438

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-4
0.438

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

JOH-UNI-766085ab-1
0.434

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O=C(CN1CCOc2ccc(Cl)cc21)Nc1nncn1C1CC1

JAG-UCB-c61058a9-12
0.434

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

EDJ-MED-fb79a796-2
0.429

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

EDJ-MED-fb79a796-1
0.429

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Clc1ccc2c(c1)[C@@H](CNc1nncn1C1CC1)CCO2

EDG-MED-fe7487f8-13
0.427

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.424

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

RAL-THA-5ed3c24e-2
0.424

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O=C(Nc1nncn1C1CC1)C1CCCc2ccc(Cl)cc21

RAL-THA-5ed3c24e-1
0.423

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O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.423

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

EDG-MED-fe7487f8-7
0.422

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O=C(Nc1nncn1C1CC1)[C@]12CCC[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-2
0.419

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21

RAL-THA-6ca1b233-3
0.418

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Br)cc21

BRU-THA-a358fbdd-3
0.418

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

EDG-MED-a20b5824-1
0.418

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

JAG-UCB-c61058a9-17
0.418

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.418

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

RAL-THA-5ed3c24e-3
0.418

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

EDG-MED-fe7487f8-5
0.416

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O=C(Nc1nncn1C1CC1)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-1
0.411

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O=C(Nc1nncn1C1CC1)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-5
0.411

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

RAL-THA-f8a0f917-2
0.410

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O=C(Nc1nncn1C1CC1)[C@]1(CC2CCCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-1
0.409

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

JAN-GHE-f4ca5a00-11
0.408

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21

JAG-UCB-c61058a9-34
0.408

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O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-2
0.407

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O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-3
0.407

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.406

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NCC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAK-UNK-8be7dca9-3
0.406

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

JAG-UCB-c61058a9-8
0.404

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CC(C)Cc1ccccc1CC[C@@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-9
0.403

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

JAG-UCB-c61058a9-37
0.402

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COC1CC1n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-32
0.400

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C=CC(=O)N[C@@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

PAU-WIS-d4065696-3
0.398

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

BAR-COM-ace1b61b-1
0.398

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.398

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

BAR-COM-ace1b61b-2
0.396

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

EDG-MED-fe7487f8-3
0.396

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

RAL-THA-6ca1b233-1
0.396

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OC3CC3)cc21

JAG-UCB-c61058a9-35
0.394

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

ANT-OPE-06da2058-1
0.394

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

ANT-OPE-3d7cb11b-3
0.392

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

RAL-THA-6ca1b233-4
0.392

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

EDG-MED-4b32601a-2
0.392

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

EDG-MED-fe7487f8-1
0.392

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O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.392

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

EDJ-MED-2c295496-1
0.392

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CC(C)n1cnnc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-9
0.390

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

RAL-THA-f8a0f917-1
0.390

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CC(C)n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-3
0.390

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O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2CC2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-8
0.390

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

NAU-LAT-e1818702-3
0.389

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O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-2
0.389

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O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-3
0.389

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

BAR-COM-ace1b61b-4
0.387

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

JOH-UNI-04a01eac-1
0.386

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O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-4
0.385

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

MAT-POS-e478a234-1
0.385

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

EDJ-MED-fb79a796-3
0.384

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O=C(N[C@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

EDG-MED-fe7487f8-15
0.380

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

BRU-THA-a358fbdd-5
0.380

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

NAU-LAT-8502cac5-5
0.380

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

JAG-UCB-c61058a9-38
0.380

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.376

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.376

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Cc1nnc(NC(=O)C2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-47403a7c-1
0.376

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Cc1nnc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-c61058a9-1
0.376

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CN(C)C1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-6
0.376

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.375

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

BRU-CON-67e07230-1
0.375

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Discussion:

Contributor: Jan, Ghent University - Tue, 30 Jun 2020 07:40:37 +0000