Molecule Details

PET-UNK-1b92fa34-8 View Submission
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21
MW: 452.04
Fraction sp3: 0.2
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 85.36
cLogP: 3.58
Covalent Warhead: ✔️
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

BEN-DND-f2e727cd-4

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O=C(Cc1cccc(Cl)c1)NC1CS(=O)(=O)Cc2ccccc21

RUB-POS-1325a9ea-21

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O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4

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

PET-UNK-29afea89-2

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3

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

MIC-UNK-91acba05-3

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-7
0.798

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-6
0.764

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-10
0.624

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CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-16
0.611

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-5
0.592

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CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-2
0.588

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-1
0.584

View
CO[C@@]1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-5
0.571

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-6
0.566

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CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-7
0.564

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CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-ec6d90b7-4
0.560

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CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-4
0.560

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-2
0.560

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CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-6
0.554

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(C(C)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-2
0.549

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CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-7
0.537

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CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-6
0.534

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-841e0cf0-3
0.533

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-670ad2ee-3
0.533

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COC1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-923a35c2-5
0.533

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COc1cc2c(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cn1

PET-UNK-b566c0b0-3
0.533

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CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-5
0.529

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CC1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-923a35c2-4
0.524

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-8
0.518

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-4
0.515

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COc1cc2cncc(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1

PET-UNK-b566c0b0-4
0.514

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-8
0.514

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(CC#N)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-4
0.505

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-923a35c2-2
0.505

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-1
0.495

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-670ad2ee-2
0.491

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COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-10
0.491

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CO[C@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-841e0cf0-2
0.491

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CC1(C(=O)Nc2cncc3ccc(F)cc23)CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-12
0.481

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[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-bcc8fd08-5
0.473

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[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

PET-UNK-bcc8fd08-2
0.472

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CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-11
0.469

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COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-0d6841fa-7
0.468

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-8
0.467

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-15
0.467

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-2
0.467

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-29
0.464

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-2
0.462

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-4
0.459

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CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-14
0.458

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COC1(C(=O)Nc2cncc3ccccc23)CCSc2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-12
0.458

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COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-9
0.455

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-3
0.454

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COC1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-9
0.454

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)COc2cc(F)c(Cl)cc21

VLA-UNK-a5257d84-1
0.449

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CN(C)C(=O)CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

PET-UNK-49566573-3
0.448

View
CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-0d6841fa-6
0.447

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CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-1
0.445

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CO[C@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2cc(F)c(Cl)cc21

EDJ-MED-93390d0c-4
0.442

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2nnco2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-5
0.442

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncno2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-9
0.442

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-13
0.442

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COC1(C(=O)Nc2cncc3ccc(Cl)cc23)CCCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-4
0.440

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-28
0.439

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COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-11
0.439

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCNc2cc(F)c(Cl)cc21

EDJ-MED-946e547c-1
0.439

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CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

MAT-POS-993cdc78-1
0.436

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

MAT-POS-993cdc78-2
0.436

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C[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21

EDJ-MED-841e0cf0-8
0.436

View
C[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21

EDJ-MED-670ad2ee-12
0.436

View
C[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21

EDJ-MED-670ad2ee-11
0.436

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-12
0.436

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-11
0.436

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(F)c(Cl)cc21

NIR-THE-3fc2bec4-1
0.436

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-11
0.436

View
COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-30
0.436

View
COC1(C(=O)Nc2cncc3ccc(C(F)(F)F)cc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-3
0.434

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COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-96f51285-1
0.432

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COc1ccc2cncc(NC(=O)[C@@]3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-24589f88-1
0.432

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COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1

EDJ-MED-611d11e7-7
0.432

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-96f51285-5
0.430

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-7
0.430

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-6
0.430

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-17
0.430

View
CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

MAT-POS-64942dd0-2
0.429

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CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

PET-UNK-03fd2068-5
0.429

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

MAT-POS-96f51285-2
0.429

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CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-1
0.429

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-11
0.427

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-5
0.427

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-1
0.426

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-fe31e24a-4
0.425

View
COC1(C(=O)Nc2cncc3ccc(C4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-13
0.422

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.422

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

EDJ-MED-d08626de-2
0.422

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

EDJ-MED-d08626de-1
0.422

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

PET-UNK-29afea89-2
0.422

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O=C(CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21)N1CCC1

PET-UNK-49566573-4
0.421

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7bb24635-1
0.421

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

MAR-UCB-6ab2ec87-3
0.421

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COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-6f6ae286-3
0.420

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CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-1
0.420

View
COc1cc2cncc(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-31
0.419

View
COC1(C(=O)Nc2cncc3ccc(-c4cn[nH]c4)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-5
0.419

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-3
0.418

View

Discussion:

Contributor: Peter Kenny - Tue, 30 Mar 2021 04:06:23 +0000