Molecule Details

MIC-UNK-50cce87d-8 View Submission
COc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12
MW: 352.1
Fraction sp3: 0.2
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 42.43
cLogP: 4.42
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(C)c12

EDJ-MED-6af13d92-1

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4

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COc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-12
0.823

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Cc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-7
0.725

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-6
0.718

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2cccc(F)c12

MIC-UNK-50cce87d-5
0.713

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O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-7
0.607

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.607

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4
0.607

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O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-8
0.607

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Cc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-11
0.584

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-10
0.575

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2cccc(F)c12

MIC-UNK-50cce87d-9
0.573

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.536

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.489

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N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-3
0.424

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N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-7
0.424

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O=C1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-10
0.423

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O=C1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-1
0.423

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O=C1C(c2ccc(F)c(Cl)c2)CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-15
0.423

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-2
0.416

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O=C1C(c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-5
0.408

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O=C1[C@H](c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-1
0.408

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CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-1
0.400

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N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-3e354a91-1
0.400

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O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-6
0.396

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O=C1C(c2cccc(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-2
0.388

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O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-2
0.381

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O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-6
0.381

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O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18
0.380

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1
0.380

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CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1

BEN-DND-d1eb1f41-7
0.370

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CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1

MAT-POS-24589f88-14
0.370

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COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.367

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N#C[C@H]1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-2
0.359

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N#CN1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-4
0.359

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N#CN1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-8
0.359

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O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-17
0.354

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-6
0.354

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O=C1C(c2cccc(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-1
0.352

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Cc1[nH]ncc1N1CCC(c2ccc(Cl)c(Cl)c2)C1=O

JUL-TUD-06b2044f-15
0.352

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-4
0.351

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-9
0.351

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O=C1C(c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

ALP-UNI-58319883-2
0.350

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O=C1[C@H](c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

PET-UNK-431b3bfb-1
0.350

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CS(=O)(=O)NCc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

ALP-POS-df536be7-4
0.348

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.347

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CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-689df078-4
0.343

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O=C1OC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-2
0.340

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CC(=O)N1CCC2(CC1)CCN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-3
0.339

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N#Cc1ccccc1C1CC(c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1

DAR-DIA-f6ee7aeb-1
0.339

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O=C1[C@H](c2cccc(Cl)c2)CCCN1c1nncn1C1CC1

PET-UNK-fcd64629-1
0.337

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-POS-e0fe77e5-1
0.337

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-UNI-3735e77e-1
0.337

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CS(=O)(=O)N1CCC2(CCN(c3cncc4ccccc34)C(=O)C2c2cccc(Cl)c2)CC1

MIC-UNK-d854bf4c-7
0.336

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Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.333

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O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.333

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-1
0.333

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Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.330

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CNC(=O)CNC(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

EDJ-MED-28b38b9b-2
0.328

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CC(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-1
0.327

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COC1(c2cccc(Cl)c2)CCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-1
0.327

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O=C1C(c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12

ALP-POS-ce760d3f-8
0.327

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.327

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CS(=O)(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-5
0.325

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O=C1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-2
0.324

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O=C1COC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-1
0.324

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-9582b2c5-1
0.322

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-6
0.320

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-12
0.316

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COC1(c2cccc(Cl)c2)CCCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-2
0.315

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CNC(=O)CN(C)C(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

EDJ-MED-28b38b9b-3
0.314

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CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-5
0.313

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COc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-6
0.312

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1
0.309

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Cn1cc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)c(C(C)(C)C)n1

JUL-TUD-06b2044f-16
0.309

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CN1C[C@H](C#N)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-194f9da3-2
0.309

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N#C[C@H]1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-1
0.309

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COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1

MAT-POS-853c0ffa-7
0.306

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CNC(=O)C1(NC(=O)c2ccc(Cl)cc2C2CCN(c3cncc4ccccc34)C2=O)CC1

EDJ-MED-28b38b9b-1
0.306

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.303

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-3
0.303

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.302

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N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2C2CCN(c3cncc4ccccc34)C2=O)CC1

ALP-POS-bb8a3193-4
0.302

View
N#C[C@H]1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-194f9da3-1
0.300

View
CN(Cc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O)S(=O)(=O)CC1(C#N)CC1

ALP-POS-bb8a3193-8
0.299

View
O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-1
0.298

View
O=C1N(c2cncc3ccccc23)CCC1(O)c1cccc(Cl)c1

MAT-POS-d8472c4f-1
0.298

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O=C1N(c2cncc3ccccc23)CC[C@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-3
0.298

View
O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.297

View
CS(=O)(=O)NCc1ccc(Cl)cc1C1CCCN(c2cncc3ccccc23)C1=O

ALP-UNI-58319883-1
0.294

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccncc12

ALP-POS-e0fe77e5-2
0.292

View
N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

PET-UNK-67cd1298-1
0.291

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)N2c1cccc(Cl)c1

MIC-UNK-9582b2c5-3
0.291

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CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1

MAT-POS-853c0ffa-17
0.290

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.290

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-13
0.286

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CNC(=O)CN1CC2(CCN(c3cncc4cccc(Cl)c34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-1d5ab790-3
0.285

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cccc(Cl)c34)C2=O)C1

MAT-POS-1d5ab790-2
0.285

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cccc(Cl)c34)C2=O)C1

MAT-POS-b4d6b7fc-6
0.285

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CNC(=O)CN1CC2(CCN(c3cncc4cccc(Cl)c34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-853c0ffa-1
0.285

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O=C1N(c2cncc3ccccc23)CCCC1(O)c1cccc(Cl)c1

EDJ-MED-96f6b92c-1
0.284

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Discussion:

Contributor: Michal K - Sat, 24 Oct 2020 07:59:41 +0000