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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.56 14.56 -104.84 3 5 0 59 458.602 8
Hi High (pH 8-9.5) 5.56 12.65 -44.57 0 5 -1 60 455.578 8
Hi High (pH 8-9.5) 5.56 12.1 -9.56 1 5 0 57 456.586 8

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.18 13.92 -106.38 3 5 0 59 444.575 8
Hi High (pH 8-9.5) 5.18 12.01 -43.71 0 5 -1 60 441.551 8
Hi High (pH 8-9.5) 5.18 14.37 -30.54 1 5 0 61 442.559 8

Analogs

41514551
41514551
41514560
41514560
41514563
41514563
41514566
41514566
41514588
41514588

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.15 12.84 -46.81 2 4 1 55 400.498 5
Hi High (pH 8-9.5) 5.15 11.05 -42.35 0 4 -1 57 398.482 5
Mid Mid (pH 6-8) 5.15 10.48 -8.78 1 4 0 54 399.49 5

Analogs

41584417
41584417
41510522
41510522

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.87 12.23 -48.03 2 4 1 55 404.461 5
Hi High (pH 8-9.5) 4.87 10.43 -40.88 0 4 -1 57 402.445 5
Mid Mid (pH 6-8) 4.87 9.87 -8.77 1 4 0 54 403.453 5

Analogs

41584418
41584418
41510526
41510526

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.38 12.68 -47.42 2 4 1 55 420.916 5
Hi High (pH 8-9.5) 5.38 10.88 -40.42 0 4 -1 57 418.9 5
Mid Mid (pH 6-8) 5.38 10.32 -8.28 1 4 0 54 419.908 5

Analogs

41514548
41514548
41584419
41584419
41510530
41510530

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.99 12.68 -50.86 2 4 1 55 455.361 5
Hi High (pH 8-9.5) 5.99 11.12 -39.43 0 4 -1 57 453.345 5
Mid Mid (pH 6-8) 5.99 10.36 -6.79 1 4 0 54 454.353 5

Analogs

41514548
41514548
41584420
41584420
41510534
41510534
41510581
41510581

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.34 12.17 -51.09 2 4 1 55 420.916 5
Hi High (pH 8-9.5) 5.34 10.61 -42.37 0 4 -1 57 418.9 5
Mid Mid (pH 6-8) 5.34 9.85 -8.37 1 4 0 54 419.908 5

Analogs

41584421
41584421
41510538
41510538

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.82 11.79 -52.06 2 4 1 55 404.461 5
Hi High (pH 8-9.5) 4.82 10.23 -42.94 0 4 -1 57 402.445 5
Mid Mid (pH 6-8) 4.82 12.55 -34.18 1 4 0 58 403.453 5

Analogs

41514533
41514533
41514554
41514554
41584422
41584422
41584428
41584428
41584435
41584435

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.71 11.11 -49.87 2 5 1 64 416.497 6
Hi High (pH 8-9.5) 4.71 9.55 -45.76 0 5 -1 66 414.481 6
Mid Mid (pH 6-8) 4.71 8.78 -9.85 1 5 0 63 415.489 6

Analogs

41514527
41514527
41584425
41584425
41584426
41584426
41510550
41510550
41510554
41510554

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.35 11.4 -52.86 2 6 1 73 446.523 7
Hi High (pH 8-9.5) 4.35 9.6 -43.2 0 6 -1 75 444.507 7
Mid Mid (pH 6-8) 4.35 9.04 -11.46 1 6 0 72 445.515 7

Analogs

41584425
41584425
41584426
41584426
41510550
41510550
41510554
41510554
41514524
41514524

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 11.15 -52.34 2 7 1 83 476.549 8
Hi High (pH 8-9.5) 4.34 9.33 -42.48 0 7 -1 84 474.533 8
Mid Mid (pH 6-8) 4.34 8.77 -12.8 1 7 0 81 475.541 8

Analogs

41584427
41584427
41510557
41510557

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.45 12.33 -44.64 2 4 1 55 438.906 5
Hi High (pH 8-9.5) 5.45 10.76 -45.45 0 4 -1 57 436.89 5
Mid Mid (pH 6-8) 5.45 13.09 -30.27 1 4 0 58 437.898 5

Analogs

41514554
41514554
41584422
41584422
41584428
41584428
41584435
41584435
41510542
41510542

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.75 10.4 -52.16 2 6 1 73 446.523 7
Hi High (pH 8-9.5) 4.75 8.85 -45.47 0 6 -1 75 444.507 7
Mid Mid (pH 6-8) 4.75 8.09 -10.21 1 6 0 72 445.515 7

Analogs

41584429
41584429
41510565
41510565

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.75 10.39 -45.24 2 6 1 73 446.523 7
Hi High (pH 8-9.5) 4.75 8.83 -48.11 0 6 -1 75 444.507 7
Mid Mid (pH 6-8) 4.75 8.07 -10.92 1 6 0 72 445.515 7

Analogs

41514594
41514594
41584430
41584430
41584450
41584450
41510569
41510569
41510643
41510643

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.22 14.09 -46.93 2 4 1 55 428.552 6
Hi High (pH 8-9.5) 6.22 12.29 -42 0 4 -1 57 426.536 6
Mid Mid (pH 6-8) 6.22 14.65 -28.68 1 4 0 58 427.544 6

Analogs

41584431
41584431
41510573
41510573

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.64 12.49 -59.32 2 7 1 101 431.468 6
Hi High (pH 8-9.5) 4.64 10.94 -41.72 0 7 -1 102 429.452 6
Mid Mid (pH 6-8) 4.64 10.17 -10.71 1 7 0 100 430.46 6

Analogs

41584432
41584432
41510577
41510577

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.88 12.8 -53.33 2 6 1 81 444.507 7
Hi High (pH 8-9.5) 4.88 11.01 -41.57 0 6 -1 83 442.491 7
Mid Mid (pH 6-8) 4.88 10.44 -10.87 1 6 0 80 443.499 7

Analogs

41584433
41584433
41510534
41510534
41510581
41510581
41514509
41514509
41514512
41514512

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.96 13.05 -43.84 2 4 1 55 455.361 5
Hi High (pH 8-9.5) 5.96 11.24 -42.16 0 4 -1 57 453.345 5
Mid Mid (pH 6-8) 5.96 10.69 -9.32 1 4 0 54 454.353 5

Analogs

41514560
41514560
41514563
41514563
41514566
41514566
41514588
41514588
41514591
41514591

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.14 12.4 -46.53 2 5 1 64 430.524 7
Hi High (pH 8-9.5) 5.14 10.6 -43.58 0 5 -1 66 428.508 7
Mid Mid (pH 6-8) 5.14 10.04 -9.81 1 5 0 63 429.516 7

Analogs

41584422
41584422
41584428
41584428
41584435
41584435
41510542
41510542
41510561
41510561

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.09 12.13 -48.94 2 5 1 64 430.524 7
Hi High (pH 8-9.5) 5.09 10.55 -45.57 0 5 -1 66 428.508 7
Mid Mid (pH 6-8) 5.09 9.79 -9.59 1 5 0 63 429.516 7

Analogs

41514563
41514563
41514566
41514566
41514588
41514588
41514591
41514591
41514501
41514501

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 11.49 -46.92 2 5 1 64 416.497 6
Hi High (pH 8-9.5) 4.76 9.69 -43.74 0 5 -1 66 414.481 6
Mid Mid (pH 6-8) 4.76 12.05 -29.41 1 5 0 67 415.489 6

Analogs

41514566
41514566
41514591
41514591
41584438
41584438
41510601
41510601
41514551
41514551

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.74 11.46 -43.04 2 5 1 64 416.497 6
Hi High (pH 8-9.5) 4.74 9.66 -45.43 0 5 -1 66 414.481 6
Mid Mid (pH 6-8) 4.74 9.1 -10.52 1 5 0 63 415.489 6

Analogs

41514588
41514588
41514591
41514591
41510518
41510518
41510585
41510585
41510597
41510597

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.71 12.16 -46.88 2 4 1 55 386.471 5
Hi High (pH 8-9.5) 4.71 10.36 -42.18 0 4 -1 57 384.455 5
Mid Mid (pH 6-8) 4.71 9.8 -8.8 1 4 0 54 385.463 5

Analogs

41514606
41514606
41514609
41514609
41584440
41584440
41510609
41510609
41510659
41510659

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 10.31 -50.34 2 7 1 83 476.549 8
Hi High (pH 8-9.5) 4.34 8.84 -47 0 7 -1 84 474.533 8
Mid Mid (pH 6-8) 4.34 8.08 -12.17 1 7 0 81 475.541 8

Analogs

41584441
41584441
41510613
41510613

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.50 11.73 -43.91 2 5 1 64 495.393 6
Hi High (pH 8-9.5) 5.50 10.17 -45.33 0 5 -1 66 493.377 6
Mid Mid (pH 6-8) 5.50 9.4 -9.19 1 5 0 63 494.385 6

Analogs

41584442
41584442
41510617
41510617

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.47 12.26 -51.25 2 4 1 55 465.367 5
Hi High (pH 8-9.5) 5.47 10.7 -42.1 0 4 -1 57 463.351 5
Mid Mid (pH 6-8) 5.47 13.03 -33.19 1 4 0 58 464.359 5

Analogs

41584443
41584443
41510621
41510621

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.84 12.24 -51.14 2 4 1 55 404.461 5
Hi High (pH 8-9.5) 4.84 10.44 -39.39 0 4 -1 57 402.445 5
Mid Mid (pH 6-8) 4.84 9.88 -8.42 1 4 0 54 403.453 5

Analogs

41584444
41584444
41510625
41510625

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.36 12.7 -50.23 2 4 1 55 420.916 5
Hi High (pH 8-9.5) 5.36 10.9 -39.41 0 4 -1 57 418.9 5
Mid Mid (pH 6-8) 5.36 10.33 -7.97 1 4 0 54 419.908 5

Analogs

41584445
41584445
41510628
41510628

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.49 12.8 -50.24 2 4 1 55 465.367 5
Hi High (pH 8-9.5) 5.49 11.01 -39.33 0 4 -1 57 463.351 5
Mid Mid (pH 6-8) 5.49 13.36 -30.63 1 4 0 58 464.359 5

Analogs

41584446
41584446
41510632
41510632

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.13 12.45 -47 2 4 1 55 400.498 5
Hi High (pH 8-9.5) 5.13 10.9 -43.85 0 4 -1 57 398.482 5
Mid Mid (pH 6-8) 5.13 10.14 -8.12 1 4 0 54 399.49 5

Analogs

41514591
41514591
41584447
41584447
41510636
41510636
41514551
41514551
41514560
41514560

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.11 12.38 -46.32 2 4 1 55 400.498 5
Hi High (pH 8-9.5) 5.11 10.81 -44.01 0 4 -1 57 398.482 5
Mid Mid (pH 6-8) 5.11 10.05 -8.21 1 4 0 54 399.49 5

Analogs

41510518
41510518
41510585
41510585
41510597
41510597
41510605
41510605
41510640
41510640

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.62 13.6 -46.77 2 4 1 55 414.525 6
Hi High (pH 8-9.5) 5.62 11.8 -42.11 0 4 -1 57 412.509 6
Mid Mid (pH 6-8) 5.62 11.24 -8.52 1 4 0 54 413.517 6

Analogs

41584430
41584430
41584450
41584450
41510569
41510569
41510643
41510643
41514539
41514539

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.41 14.48 -46.93 2 4 1 55 442.579 6
Hi High (pH 8-9.5) 6.41 12.68 -42.03 0 4 -1 57 440.563 6
Mid Mid (pH 6-8) 6.41 12.12 -8.33 1 4 0 54 441.571 6

Analogs

41584451
41584451
41510647
41510647

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.66 12.88 -53.52 2 7 1 101 431.468 6
Hi High (pH 8-9.5) 4.66 11.07 -41.03 0 7 -1 102 429.452 6
Mid Mid (pH 6-8) 4.66 10.52 -11.27 1 7 0 100 430.46 6

Analogs

41584452
41584452
41510651
41510651

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.51 12.8 -47.55 2 4 1 55 465.367 5
Hi High (pH 8-9.5) 5.51 11 -40.11 0 4 -1 57 463.351 5
Mid Mid (pH 6-8) 5.51 10.44 -8.01 1 4 0 54 464.359 5

Analogs

41584453
41584453
41510654
41510654

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.99 13.15 -50.73 2 4 1 55 455.361 5
Hi High (pH 8-9.5) 5.99 11.35 -38.16 0 4 -1 57 453.345 5
Mid Mid (pH 6-8) 5.99 10.79 -7.76 1 4 0 54 454.353 5

Analogs

41514609
41514609
41584454
41584454
41584455
41584455
41510609
41510609
41510659
41510659

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.53 11.1 -53.66 2 6 1 73 446.523 7
Hi High (pH 8-9.5) 4.53 9.54 -44.29 0 6 -1 75 444.507 7
Mid Mid (pH 6-8) 4.53 8.78 -10.62 1 6 0 72 445.515 7

Analogs

41584454
41584454
41584455
41584455
41510609
41510609
41510659
41510659
41510663
41510663

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.53 11.05 -55.88 2 7 1 83 476.549 8
Hi High (pH 8-9.5) 4.53 9.49 -44.02 0 7 -1 84 474.533 8
Mid Mid (pH 6-8) 4.53 8.73 -11.11 1 7 0 81 475.541 8

Analogs

41584468
41584468
41510712
41510712

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.81 12.54 -47.57 2 5 1 58 429.54 6
Hi High (pH 8-9.5) 4.81 10.79 -44.75 0 5 -1 60 427.524 6
Mid Mid (pH 6-8) 4.81 10.21 -10.03 1 5 0 57 428.532 6

Analogs

41514672
41514672
41514675
41514675
41514678
41514678
41514693
41514693
8990603
8990603

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.78 12.19 -47.15 2 4 1 55 386.471 5
Hi High (pH 8-9.5) 4.78 10.4 -41.47 0 4 -1 57 384.455 5
Mid Mid (pH 6-8) 4.78 9.83 -8.85 1 4 0 54 385.463 5

Analogs

4478699
4478699
36065977
36065977

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.49 11.26 -47.9 2 4 1 55 390.434 5
Hi High (pH 8-9.5) 4.49 9.69 -42.08 0 4 -1 57 388.418 5
Mid Mid (pH 6-8) 4.49 8.92 -8.47 1 4 0 54 389.426 5

Analogs

4478700
4478700
36065978
36065978

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.01 11.71 -47.31 2 4 1 55 406.889 5
Hi High (pH 8-9.5) 5.01 10.14 -41.58 0 4 -1 57 404.873 5
Mid Mid (pH 6-8) 5.01 9.37 -7.96 1 4 0 54 405.881 5

Analogs

9577478
9577478
5442773
5442773

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.08 12.01 -45.09 2 4 1 55 424.879 5
Hi High (pH 8-9.5) 5.08 10.21 -42.52 0 4 -1 57 422.863 5
Mid Mid (pH 6-8) 5.08 9.65 -10.31 1 4 0 54 423.871 5

Analogs

41514696
41514696
7389394
7389394
9486003
9486003

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.84 13.43 -47.07 2 4 1 55 414.525 6
Hi High (pH 8-9.5) 5.84 11.64 -41.12 0 4 -1 57 412.509 6
Mid Mid (pH 6-8) 5.84 11.07 -8.49 1 4 0 54 413.517 6

Analogs

9548062
9548062
13656145
13656145
9477152
9477152

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.59 11.61 -45.18 2 4 1 55 441.334 5
Hi High (pH 8-9.5) 5.59 10.06 -43.06 0 4 -1 57 439.318 5
Mid Mid (pH 6-8) 5.59 9.29 -8.83 1 4 0 54 440.326 5

Analogs

41514675
41514675
41514678
41514678
41514693
41514693
41514654
41514654
13653589
13653589

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 11.75 -46.8 2 5 1 64 416.497 7
Hi High (pH 8-9.5) 4.76 9.95 -42.67 0 5 -1 66 414.481 7
Mid Mid (pH 6-8) 4.76 9.39 -9.89 1 5 0 63 415.489 7

Analogs

41514678
41514678
41514693
41514693
41514654
41514654
41514672
41514672
13653589
13653589

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.39 10.51 -46.64 2 5 1 64 402.47 6
Hi High (pH 8-9.5) 4.39 8.93 -44.81 0 5 -1 66 400.454 6
Mid Mid (pH 6-8) 4.39 8.17 -9.64 1 5 0 63 401.462 6

Analogs

41514693
41514693
41514654
41514654
41514672
41514672
41514675
41514675
13653589
13653589

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.33 11.19 -46.67 2 4 1 55 372.444 5
Hi High (pH 8-9.5) 4.33 9.62 -43.13 0 4 -1 57 370.428 5
Mid Mid (pH 6-8) 4.33 8.85 -8.37 1 4 0 54 371.436 5

Analogs

2359799
2359799
4475202
4475202

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.47 11.26 -50.44 2 4 1 55 390.434 5
Hi High (pH 8-9.5) 4.47 9.68 -40.47 0 4 -1 57 388.418 5
Mid Mid (pH 6-8) 4.47 8.92 -8.09 1 4 0 54 389.426 5

Analogs

5443464
5443464

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.98 11.71 -49.59 2 4 1 55 406.889 5
Hi High (pH 8-9.5) 4.98 10.14 -40.45 0 4 -1 57 404.873 5
Mid Mid (pH 6-8) 4.98 9.37 -7.75 1 4 0 54 405.881 5

Parameters Provided:

ring.id = 319454
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 319454 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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