Molecule Details

MIC-UNK-cdc2493e-2 View Submission
O=C(Nc1cncc2ccccc12)N(CCC1CCCO1)c1cccc(Cl)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)N(CCC1CCCO1)c1cccc(Cl)c1
MW: 395.14
Fraction sp3: 0.27
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 54.46
cLogP: 5.5
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-2

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-d2866bdf-1

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O=C(Nc1cncc2ccccc12)N(CC1CCCO1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-4
0.767

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O=C(Nc1cncc2ccccc12)N(CCC1CCCC1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-1
0.733

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1
0.716

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-05e51b3f-14
0.716

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O=C(Nc1cncc2ccccc12)N(CCC1CCCS1(=O)=O)c1cccc(Cl)c1

MIC-UNK-cdc2493e-15
0.692

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CC(C)CCCN(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MIC-UNK-cdc2493e-19
0.644

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O=C(Nc1cncc2ccccc12)N(CCn1cnnc1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-23
0.644

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O=C(Nc1cncc2ccccc12)N(CCC12CCC(CC1)O2)c1cccc(Cl)c1

ADA-UCB-dc2b944c-6
0.635

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O=C(Nc1cncc2ccccc12)N(CCc1ccccc1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-3
0.626

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O=C(Nc1cncc2ccccc12)N(CC1CCCC1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-3
0.626

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O=C(Nc1cncc2ccccc12)N(CCc1ccco1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-16
0.624

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O=C(Nc1cncc2ccccc12)N(CC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-2
0.613

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O=C(Nc1cncc2ccccc12)N(CCN1CCNCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-13
0.611

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O=C(Nc1cncc2ccccc12)N(CCn1cncn1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-24
0.606

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O=C(Nc1cncc2ccccc12)N(CC1CCCS1(=O)=O)c1cccc(Cl)c1

MIC-UNK-bcd487e9-6
0.600

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O=C(Nc1cncc2ccccc12)N(Cc1ccco1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-5
0.591

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O=C(Nc1cncc2ccccc12)N(CCn1ccnn1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-22
0.588

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O=C(Nc1cncc2ccccc12)N(Cc1ccccc1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-1
0.576

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O=C(CC1CCOCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

ADA-UCB-dc2b944c-18
0.550

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Cn1cnc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)n1

MIC-UNK-bcd487e9-10
0.546

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O=C(CC1CCCCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-6
0.545

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O=C(Nc1cncc2ccccc12)N(Cc1c[nH]nn1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-7
0.541

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O=C(Nc1cncc2ccccc12)N(Cc1ncn[nH]1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-8
0.541

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Cn1cc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)nn1

MIC-UNK-bcd487e9-9
0.535

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CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-17
0.520

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CC2CCCCC2C1

MIC-UNK-cdc2493e-5
0.515

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CC2CCCC2C1

MIC-UNK-cdc2493e-4
0.515

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CN(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-11
0.510

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O=C(CN1CCNCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-7
0.510

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CC(CNCC1CCCO1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-c749d764-22
0.509

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CC(CNCC1CCCO1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-4
0.509

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl

ADA-UCB-dc2b944c-17
0.505

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O=C(Nc1cncc2ccccc12)N(OCC1CCCCC1)c1cccc(Cl)c1

PET-UNK-a17c93d1-1
0.505

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1Cc2ccccc2C1

MIC-UNK-cdc2493e-6
0.500

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CN(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-12
0.500

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCC2CCCCC2C1

MIC-UNK-cdc2493e-8
0.495

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CC(=O)N(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-20
0.495

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1O

ADA-UCB-dc2b944c-3
0.490

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCc2ccccc2C1

MIC-UNK-cdc2493e-7
0.490

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CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-18
0.490

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COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2
0.486

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CC(=O)NC1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-9
0.485

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CC(=O)N(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-21
0.485

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-1
0.481

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCC(N2CCCCC2)CC1

MIC-UNK-cdc2493e-13
0.481

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CC(=O)NC1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-10
0.481

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CN(C)c1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-5
0.480

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CN(C)c1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

FRA-DIA-13af2da5-1
0.480

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-2
0.477

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O=C(CCc1cc[nH]n1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-5
0.476

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O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CCCO1)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-3
0.476

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCOC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-7
0.475

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCC(N2CCCCC2)C1

MIC-UNK-cdc2493e-14
0.472

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CC(=O)Nc1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-2
0.470

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-3
0.469

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CCOCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-6
0.466

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Nc3cncc4ccccc34)c2)N1

MAT-POS-53907a1c-3
0.461

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.455

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O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)CC1

NAU-LAT-2fed8305-2
0.453

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.447

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.446

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O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)COC1

NAU-LAT-2fed8305-7
0.443

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O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-c66144cb-3
0.439

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O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3b848b35-4
0.439

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O=C(Nc1cncc2ccccc12)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1

RYA-UNI-14580791-1
0.433

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CC(C(F)F)C3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-8
0.433

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CN1CCC(CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(OC3CC(=O)N3)c2)C1

ALF-EVA-650655fc-4
0.430

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O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CC2CCCCC2C1

MIC-UNK-5a93dd5f-2
0.429

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.429

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O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CC2CCCC2C1

MIC-UNK-5a93dd5f-1
0.429

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O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.429

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.427

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O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-8
0.427

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O=C(Nc1cc(=O)[nH]c2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-UCB-93f6aed8-2
0.426

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N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-3fc3434e-6
0.426

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N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-ee5ed7c8-6
0.426

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CN(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-8
0.425

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O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.423

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O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.421

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CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-4
0.420

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CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N(C)[C@@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1

PET-UNK-1320d94d-21
0.420

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CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N(C)[C@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1

PET-UNK-1320d94d-22
0.420

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COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.418

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.417

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CC(C)(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

NAU-LAT-2fed8305-1
0.417

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O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.415

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.413

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.413

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

MAT-POS-b3e365b9-2
0.413

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O=C(Cc1cc(Cl)cc(CC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-1
0.413

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

MAT-POS-b3e365b9-1
0.413

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CC(=O)N(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-6
0.413

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CN(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-5a93dd5f-9
0.413

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O=C(Cc1cc(Cl)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-b9c208fe-2
0.411

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CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-3
0.410

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CC(NC(=O)C1CCC1)C(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-4
0.409

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

MAT-POS-fce787c2-2
0.409

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CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-1
0.408

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O=C(Cn1nnc(-c2ccccc2)n1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-9
0.407

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O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-10
0.406

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Discussion:

Contributor: Michal K - Sat, 10 Oct 2020 15:54:00 +0000