Molecule Details

PET-UNK-b1ef24dc-21 View Submission
O=C(Nc1cncc2cnoc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2cnoc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21
MW: 363.01
Fraction sp3: 0.13
HBA: 6
HBD: 1
Rotatable Bonds: 2
TPSA: 102.16
cLogP: 2.39
Covalent Warhead: ✔️
Covalent Fragment: ✗

Activated haloaromatics

O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ncc12

RUB-POS-1325a9ea-13

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cn[nH]c12

RUB-POS-1325a9ea-12

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O=C(Cc1cccc(Cl)c1)Nc1cncn2cnnc12

EDJ-MED-076d6e64-1

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Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14

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O=C(Nc1cncc2cnoc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-13
0.732

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O=C(Nc1cncc2cnoc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b1ef24dc-17
0.625

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O=C(Nc1cncc2oncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-23
0.621

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-1
0.605

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O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-9
0.605

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O=C(Nc1cncc2cnsc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-22
0.591

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Cn1ncc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-b78139fa-1
0.589

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O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-8
0.584

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-7
0.584

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O=C(Nc1cncc2cc(F)c(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-6
0.584

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Cn1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-b78139fa-4
0.584

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-5
0.578

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O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-9
0.567

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O=C(Nc1cncc2cnoc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-5
0.556

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COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-b78139fa-3
0.547

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COc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-b78139fa-2
0.547

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O=C(Nc1cncc2sncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-24
0.538

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnoc23)C1

PET-UNK-b1ef24dc-25
0.521

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CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnoc23)C1

PET-UNK-b1ef24dc-33
0.521

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CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnoc23)C1

PET-UNK-b1ef24dc-29
0.500

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CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-5
0.470

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O=C(Nc1cncc2occc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b38839dc-15
0.449

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O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-f06bfa8e-5
0.448

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O=C(Nc1cncc2cc(Cl)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-b7309adf-2
0.448

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O=C(Nc1cncc2oncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-15
0.444

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-91acba05-3
0.443

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-66a736cf-1
0.443

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O=C(Nc1cncc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-14
0.443

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O=C(Nc1cncc2ccccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-13
0.443

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O=C(Nc1cncc2cnsc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-14
0.440

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O=C(Nc1cncc2cnccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-9
0.439

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12

PET-UNK-b1ef24dc-1
0.438

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Cn1ncc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-2c6614b6-1
0.431

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O=C(Nc1cncc2cccc(Cl)c12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-94fddcec-3
0.430

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-6
0.430

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O=C(Nc1cncc2ccncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-8
0.430

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O=C(Nc1cncc2cc(C(F)F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-0ac71396-1
0.427

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Cn1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-2c6614b6-4
0.426

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O=C(Nc1cncc2cc(F)c(F)cc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-7
0.426

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O=C(Nc1cncc2cc(F)ccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-86c60949-1
0.422

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O=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-b7309adf-1
0.422

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-5
0.422

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O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-94fddcec-2
0.422

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CN(C)c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-7bb24635-6
0.419

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COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-17
0.415

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COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

ALP-POS-6f6ae286-7
0.413

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COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDG-MED-f9979214-2
0.413

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COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-16
0.411

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-93390d0c-1
0.410

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CS(=O)(=O)c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-93390d0c-2
0.410

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CN(C)c1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-7bb24635-4
0.410

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CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-4
0.408

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CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-3
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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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-4
0.406

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COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-2c6614b6-2
0.406

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COc1cc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-2c6614b6-3
0.406

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CN(c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

EDJ-MED-94fddcec-1
0.404

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O=C(Nc1cncc2cc(OC(F)F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-0ac71396-2
0.402

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CN(C)c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-7bb24635-5
0.402

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CS(=O)(=O)Nc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDG-MED-f9979214-1
0.398

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O=C(Nc1cncc2cc(Cl)ccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-5
0.394

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O=C(Nc1cncc2sncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-16
0.392

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O=C(Nc1cncc2ccccc12)C1OC=Nc2ccc(Cl)cc21

BEN-BAS-c2bc0d80-2
0.390

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O=C(Nc1cncc2sccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7f7e354d-3
0.388

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CN(c1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-09a29654-1
0.387

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CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-09a29654-2
0.387

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CO[C@@]1(C(=O)Nc2cncc3cnoc23)CN(C(C)=O)Cc2ccc(Cl)cc21

PET-UNK-c65ea24c-17
0.380

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O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-d6f8d3c6-1
0.379

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O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-e18764cb-2
0.379

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O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Nc2ccc(Cl)cc21

ROB-UNI-322e8f70-2
0.379

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O=C(Nc1cnn2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dd2a8363-2
0.379

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O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-a577c8a2-1
0.379

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O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-af1eef35-3
0.379

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N#CN(C(=O)C1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-4
0.377

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N#CN(C(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-1
0.377

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CN(c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O

PET-UNK-09a29654-3
0.377

View
CO[C@@]1(C(=O)Nc2cncc3cnoc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-c65ea24c-5
0.376

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O=C(Nc1cncc2cccc(Cl)c12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-3
0.371

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-a577c8a2-2
0.371

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O=C(Nc1cncc2oncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b1ef24dc-19
0.371

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O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-6
0.368

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-1
0.365

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O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-5
0.365

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CS(=O)(=O)c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-f9b78f78-1
0.364

View
O=C(Nc1cncc2cnsc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b1ef24dc-18
0.362

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CO[C@@]1(C(=O)Nc2cncc3cnoc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-c65ea24c-11
0.360

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CN(c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

EDJ-MED-f9b78f78-2
0.357

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Cc1cnsc1NC(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-11
0.357

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O=C(Nc1ncns1)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-12
0.354

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CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-2
0.354

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-1
0.352

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Cn1ncc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-5
0.352

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O=C(Nc1ccns1)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-10
0.351

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O=C1NC[C@@H](C(=O)Nc2cncc3occc23)c2cc(Cl)ccc21

PET-UNK-7279c968-4
0.349

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O=C1NC[C@@H](C(=O)Nc2cncc3occc23)c2cc(Cl)ccc21

PET-UNK-b38839dc-12
0.349

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N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-1
0.348

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N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-7
0.348

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C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-8
0.348

View
C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-2
0.348

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Discussion:

Contributor: Peter Kenny - Wed, 12 May 2021 16:34:12 +0000