Molecule Details

MIC-UNK-cdc2493e-11 View Submission
CN(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CN(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1
MW: 422.19
Fraction sp3: 0.33
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 48.47
cLogP: 5.8
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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CC(=O)N(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-20
0.835

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

MIC-UNK-cdc2493e-12
0.800

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

MIC-UNK-cdc2493e-9
0.771

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

MIC-UNK-cdc2493e-17
0.765

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

MIC-UNK-cdc2493e-21
0.729

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

MIC-UNK-cdc2493e-13
0.716

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

MIC-UNK-cdc2493e-4
0.714

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

MIC-UNK-cdc2493e-5
0.714

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

MIC-UNK-cdc2493e-10
0.701

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

MIC-UNK-cdc2493e-6
0.699

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

MIC-UNK-cdc2493e-18
0.698

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

MIC-UNK-cdc2493e-8
0.659

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

MIC-UNK-cdc2493e-7
0.656

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

MIC-UNK-cdc2493e-14
0.645

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

MIC-UNK-cdc2493e-1
0.554

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

MIC-UNK-d36ab305-5
0.544

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

FRA-DIA-13af2da5-1
0.544

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

MIC-UNK-bcd487e9-1
0.544

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

MIC-UNK-bcd487e9-3
0.543

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

VLA-UCB-05e51b3f-14
0.543

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

EDJ-MED-c314995a-1
0.543

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

MIC-UNK-5a93dd5f-8
0.543

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

MIC-UNK-bcd487e9-2
0.532

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

MIC-UNK-cdc2493e-3
0.527

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

MIC-UNK-bcd487e9-4
0.521

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

MIC-UNK-bcd487e9-6
0.521

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

PET-UNK-a17c93d1-1
0.520

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

MIC-UNK-d36ab305-2
0.516

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

VLA-UCB-34f3ed0c-6
0.515

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

MIC-UNK-cdc2493e-19
0.511

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O=C(Nc1cncc2ccccc12)N(CCC1CCCO1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-2
0.510

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

MIC-UNK-cdc2493e-15
0.510

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

ADA-UCB-dc2b944c-18
0.505

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

MIC-UNK-bcd487e9-10
0.500

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

ADA-UCB-dc2b944c-6
0.495

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

MIC-UNK-5a93dd5f-9
0.495

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

MIC-UNK-bcd487e9-7
0.495

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

MIC-UNK-cdc2493e-24
0.495

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

MIC-UNK-bcd487e9-8
0.495

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

MIC-UNK-cdc2493e-23
0.495

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

MIC-UNK-bcd487e9-5
0.495

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

MIC-UNK-bcd487e9-9
0.490

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

VLA-UCB-34f3ed0c-13
0.485

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

MIC-UNK-5a93dd5f-6
0.480

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

VLA-UCB-34f3ed0c-7
0.480

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

MIC-UNK-cdc2493e-16
0.480

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.477

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

NAU-LAT-2fed8305-1
0.477

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.477

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

VLA-UCB-34f3ed0c-5
0.475

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

NAU-LAT-2fed8305-2
0.467

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

MIC-UNK-cdc2493e-22
0.465

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

RYA-UNI-14580791-1
0.464

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

MIC-UNK-d36ab305-4
0.459

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

NAU-LAT-2fed8305-7
0.457

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O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.451

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O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.449

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CC(=O)N(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-5a93dd5f-7
0.448

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

EDJ-MED-cf4b0d25-4
0.447

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CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-6
0.447

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

VLA-UNK-9a7dc93f-7
0.446

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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
0.443

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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
0.443

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CN(C1CC1)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-15
0.438

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

ADA-UCB-dc2b944c-3
0.433

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

ADA-UCB-dc2b944c-17
0.433

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CN(c1cccc(Cl)c1)c1c(Nc2cncc3ccccc23)c(=O)c1=O

DAR-DIA-2964957d-9
0.432

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CN(C)C(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-1f3f1a6f-2
0.430

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

ADA-UCB-dc2b944c-2
0.430

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.429

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CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-6ab519a7-1
0.429

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CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-10
0.429

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CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-2
0.429

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CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

NIR-THE-590dedc7-1
0.429

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

ALF-EVA-650655fc-1
0.426

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

MIC-UNK-5a93dd5f-2
0.426

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

MIC-UNK-5a93dd5f-1
0.426

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CN(c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O

MIC-UNK-df9dcda8-2
0.424

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.424

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CC(=O)NC1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-4
0.423

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

MIC-UNK-c66144cb-3
0.423

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

ALP-POS-3b848b35-4
0.423

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CN(C1CC1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-20
0.422

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

PET-UNK-1320d94d-1
0.422

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

PET-UNK-1320d94d-2
0.422

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

MAT-POS-fce787c2-2
0.420

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C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)COc2ccc(Cl)cc21

EDJ-MED-e4b030d8-1
0.420

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CC1(C(=O)Nc2cncc3ccccc23)C(=O)COc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-14
0.420

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CN(C)C1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2905de8c-3
0.420

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CC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-7
0.420

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

EDJ-MED-e4b030d8-13
0.420

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

BEN-DND-a7517465-4
0.420

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O=C1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

VLA-UCB-1dbca3b4-16
0.420

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

MAT-POS-8e4737f4-1
0.420

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

DAR-DIA-6a508060-10
0.420

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

MIC-UNK-d36ab305-1
0.420

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CN(C)C(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-4
0.419

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

EDJ-MED-ee07cf00-4
0.419

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C[C@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-34
0.418

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C[C@@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-35
0.418

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Discussion:

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