Molecule Details

VLA-UNK-f702bf1c-2 View Submission
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1cc[nH]n1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1cc[nH]n1
MW: 459.11
Fraction sp3: 0.17
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 91.42
cLogP: 4.26
Covalent Warhead: ✗
Covalent Fragment: ✗

hydantoin

O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1

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O=C(Cc1cc[nH]n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

VLA-UCB-34f3ed0c-4

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O=C1CC(CCC(=O)[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CN1

VLA-UCB-34f3ed0c-21

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCc1cc[nH]n1

VLA-UNK-f702bf1c-1
0.806

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1nc[nH]n1

VLA-UNK-f702bf1c-3
0.762

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCc1nc[nH]n1

VLA-UNK-f702bf1c-8
0.691

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CN1CCNCC1

VLA-UCB-34f3ed0c-15
0.679

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCN1CCNCC1

VLA-UNK-f702bf1c-7
0.679

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UCB-34f3ed0c-14
0.673

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UNK-f702bf1c-6
0.673

View
O=C1CC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-4
0.670

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O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-5
0.652

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CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-7
0.635

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O=C1CN(C(=O)Cc2cc[nH]n2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-16
0.632

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CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1ccc(Cl)cc12

VLA-UNK-ba665ac8-2
0.573

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CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12COc1ccc(Cl)cc12

VLA-UNK-83c3754c-2
0.537

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O=C1CN(C(=O)N2CCNCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-18
0.528

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O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-cf7facf1-1
0.523

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O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-11
0.523

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O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1
0.523

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O=C1CN(CC2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

ADA-UCB-dc2b944c-1
0.516

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O=C1N(c2cncc3ccccc23)CC[C@@]12CCOc1ccc(Cl)cc12

EDJ-MED-159244ea-1
0.505

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O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-1
0.505

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O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

MAT-POS-983b399a-1
0.505

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O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-4
0.505

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O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-2
0.505

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O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-90505e2b-1
0.505

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O=C1CN(C(=O)C2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-17
0.504

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O=C1CC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-3
0.500

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O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-94643566-1
0.500

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O=C1C[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-5
0.500

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O=C1CC[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-6
0.500

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-2
0.500

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O=C1NC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-12
0.500

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O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

BEN-BAS-c2bc0d80-6
0.500

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O=C1CN[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-ba665ac8-1
0.500

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O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2cc(Cl)c(Cl)cc23)CN1

JOH-MSK-b735e33c-1
0.492

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O=C1CN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-9
0.478

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CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1cc(Cl)c(Cl)cc12

VLA-UNK-56836b69-3
0.470

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O=C1N[C@]2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-83c3754c-1
0.464

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O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-4
0.464

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O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-1
0.462

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O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-2
0.462

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O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-7
0.462

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O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-5
0.462

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O=C1CCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-2
0.461

View
O=C1SN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-8
0.461

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O=C1N(c2cncc3ccccc23)NCC12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-3
0.457

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O=C1N(c2cncc3ccccc23)N=CC12CCOc1ccc(Cl)cc12

BRU-THA-73c97d88-1
0.452

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O=C1NCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-6
0.448

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O=C1CNC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-5
0.448

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O=C1N(c2cncc3ccccc23)CC[C@]12COc1ccc(Cl)cc12

JAG-UCB-f37eaa14-3
0.447

View
O=C(NCc1cc[nH]n1)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

VLA-UCB-34f3ed0c-3
0.444

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

EDJ-MED-159244ea-3
0.443

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O=C1CC2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

MAT-POS-983b399a-3
0.443

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CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C1(C(=O)NC)CC1)Cc1ccc(Cl)cc12

EDJ-MED-24007d8a-2
0.441

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCOCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-13
0.441

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCOC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-11
0.437

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cc[nH]n2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-15
0.437

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Clc1ccc2c(c1)C1(CCO2)CCN(c2cncc3ccccc23)C1

MAT-POS-983b399a-2
0.435

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Clc1ccc2c(c1)[C@]1(CCO2)CCN(c2cncc3ccccc23)C1

EDJ-MED-159244ea-2
0.435

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O=C(Nc1cncc2ccccc12)[C@]1(CCCc2cc[nH]n2)CCOc2ccc(Cl)cc21

VLA-UCB-34f3ed0c-10
0.434

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCCO2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-9
0.433

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C(=O)CNC)Cc1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-3
0.425

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCCN2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-10
0.425

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-14
0.425

View
O=C(Cc1cc[nH]n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

VLA-UCB-34f3ed0c-4
0.422

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCNC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-12
0.421

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CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)Cc1ccc(Cl)cc12

EDJ-MED-24007d8a-1
0.421

View
O=C1N[C@]2(CCOc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-1
0.420

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CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C1(C(=O)NC)CC1)C(=O)c1ccc(Cl)cc12

EDJ-MED-dbcb2afb-1
0.420

View
O=C(CCc1cc[nH]n1)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

VLA-UCB-34f3ed0c-8
0.419

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)C(=O)c1ccc(Cl)cc12

EDJ-MED-a6bd6de0-1
0.415

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)C(=O)c1ccc(Cl)cc12

EDJ-MED-b0f3342b-1
0.415

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

EDG-MED-971238d3-5
0.412

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

MAT-POS-2bb0cf2b-1
0.412

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

MAT-POS-45b13633-1
0.412

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

MAT-POS-e6dd326d-1
0.412

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O=C1N(c2cncc3ccccc23)CCCC12COc1ccc(Cl)cc12

VLA-UNK-c65c1026-1
0.412

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CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C(=O)CNC)C(=O)c1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-4
0.408

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)C(=O)c1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-2
0.407

View
O=C1C[C@]2(CCOc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-3
0.405

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O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

ALP-POS-41e2080f-1
0.403

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O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-94fddcec-4
0.403

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O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-d4864bdc-3
0.403

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O=C1N(Cc2cccc(Cl)c2)CC2(CCCO2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-7
0.403

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O=C1N(Cc2cccc(Cl)c2)CC2(CCOC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-6
0.403

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CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-1
0.403

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-7b6fe9e8-1
0.403

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

DAR-DIA-ecdbc7dd-13
0.402

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O=C1NCCN1CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc21

JAG-UCB-f37eaa14-5
0.402

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCc1ccc(=O)[nH]n1

KAD-UNI-8a629cb0-46
0.400

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O=C1N(Cc2cccc(Cl)c2)CC2(CCCCO2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-8
0.400

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CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(C)(=O)=O)Cc1ccc(Cl)cc12

EDJ-MED-7587a9ee-1
0.398

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(C)(=O)=O)Cc1ccc(Cl)cc12

MAT-POS-2e8b2191-8
0.398

View
O=C1N[C@]2(CCOc3cc(Cl)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-56836b69-2
0.398

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

MAT-POS-e6dd326d-2
0.397

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

MAT-POS-45b13633-2
0.397

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

ALP-UNI-76695c4f-10
0.396

View
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
0.396

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O=C1N(Cc2cccc(Cl)c2)CC2(CCOCC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-3
0.395

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

DAR-DIA-ecdbc7dd-4
0.395

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O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1c1cc[nH]n1

EDG-MED-ba1ac7b9-10
0.394

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Discussion:

Contributor: Vladas Oleinikovas - Tue, 05 Jan 2021 12:25:41 +0000