Molecule Details

PET-UNK-b38839dc-29 View Submission
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl
MW: 445.06
Fraction sp3: 0.19
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 89.55
cLogP: 3.77
Covalent Warhead: ✗
Covalent Fragment: ✗

COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-ea4eb352-1

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COC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

ALP-POS-f1807566-3

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12

PET-UNK-7f7e354d-7

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

MAT-POS-4223bc15-2

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O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22

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

PET-UNK-88d26eaf-1

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-3

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

PET-UNK-29afea89-2

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CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-41

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

PET-UNK-9bf1291a-1

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1

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

MAT-POS-b3e365b9-1

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

EDJ-MED-b7309adf-2

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

MIC-UNK-91acba05-3

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-f9b7ae87-8
0.802

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-28
0.802

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

PET-UNK-f9b7ae87-9
0.701

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COc1ccc2cncc(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-3
0.698

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COC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

ALP-POS-f1807566-3
0.691

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-f9b7ae87-6
0.691

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

PET-UNK-f9b7ae87-5
0.688

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

PET-UNK-fe31e24a-4
0.680

View
CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-7
0.677

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

PET-UNK-e9bc7c59-8
0.667

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

PET-UNK-e9bc7c59-9
0.648

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

PET-UNK-e9bc7c59-7
0.641

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-b38839dc-27
0.622

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CO[C@@]1(C(=O)Nc2cncc3occc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-4
0.622

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CO[C@@]1(C(=O)Nc2cncc3sccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-3
0.622

View
CO[C@@]1(C(=O)Nc2cncc3cn[nH]c23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-2
0.612

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CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-1
0.588

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-20
0.573

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COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-3
0.551

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COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-23
0.546

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

PET-UNK-b38839dc-14
0.533

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COc1cc2c(NC(=O)[C@]3(OC)CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-26
0.527

View
CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-0d6841fa-3
0.518

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CN(C)C(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-7
0.455

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O=C1NC[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-18
0.450

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

PET-UNK-fe31e24a-8
0.447

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-19
0.446

View
CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

RAL-THA-176e263b-4
0.444

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CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-22e8b45a-2
0.444

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C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-13
0.442

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1Cl

PET-UNK-b38839dc-2
0.441

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

PET-UNK-e9bc7c59-11
0.437

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CSC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

JOH-UNI-e398da21-1
0.436

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O=C1NC[C@@](F)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-8
0.435

View
CC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-edabd372-2
0.434

View
C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-3
0.432

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

RAL-THA-176e263b-1
0.432

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-22e8b45a-3
0.432

View
CO[C@@]1(C(=O)Nc2cncc3cc(Cl)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-2
0.431

View
COC1(C(=O)Nc2cncc3cc(Cl)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-10
0.431

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F

PET-UNK-81b485b5-7
0.430

View
COc1cc2c(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F

PET-UNK-81b485b5-21
0.430

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COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-5
0.429

View
COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-22
0.427

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-7
0.426

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-15
0.426

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

PET-UNK-e9bc7c59-12
0.426

View
COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-8
0.426

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

PET-UNK-e9bc7c59-10
0.425

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

PET-UNK-1abb40f2-1
0.423

View
COC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-1abb40f2-3
0.423

View
CCC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

EDJ-MED-827e7cb4-6
0.422

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

PET-UNK-6e612674-1
0.421

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

PET-UNK-b38839dc-13
0.421

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-9
0.421

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

PET-UNK-7279c968-8
0.421

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

PET-UNK-b38839dc-17
0.421

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

PET-UNK-b78139fa-15
0.418

View
COc1cc2c(NC(=O)[C@]3(OC)CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-25
0.417

View
C#CCN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-7
0.415

View
COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21

PET-UNK-4d432d33-8
0.415

View
C#CCN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-3
0.415

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21

PET-UNK-4d432d33-4
0.415

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-8
0.415

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-16
0.415

View
COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-11
0.412

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-1
0.412

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-c7771779-2
0.411

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-89e65850-1
0.411

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-ce467fd5-3
0.407

View
COC1(C(=O)Nc2cncc3ccccc23)C(=O)NC(=O)c2ccc(Cl)cc21

MIC-UNK-e8d6fb58-1
0.405

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-6
0.403

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-14
0.403

View
COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-11
0.402

View
CO[C@@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-3
0.402

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-13
0.400

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-5
0.400

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-18
0.400

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

MAT-POS-d8472c4f-3
0.398

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

MIC-UNK-ea4eb352-3
0.398

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

PET-UNK-b78139fa-12
0.398

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

PET-UNK-b78139fa-14
0.398

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-2
0.397

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-10
0.397

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

PET-UNK-b78139fa-16
0.396

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

PET-UNK-b78139fa-17
0.396

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-12
0.395

View
CO[C@@]1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-4
0.395

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

PET-UNK-b78139fa-11
0.395

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-2
0.393

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-9
0.392

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-1
0.392

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-4
0.389

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-11
0.389

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-12
0.389

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-3
0.389

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

EDG-MED-10fcb19e-5
0.388

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-4
0.388

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

PET-UNK-b566c0b0-4
0.388

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

PET-UNK-4b4f2bb7-7
0.388

View

Discussion:

Contributor: Peter Kenny - Sat, 05 Jun 2021 12:32:00 +0000