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

    Analogs

    36611029
    36611029
    36611030
    36611030
    36611031
    36611031
    36611032
    36611032

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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) -0.28 4.72 -51.31 0 7 -1 82 307.374 6
    Mid Mid (pH 6-8) -0.28 7.01 -75.93 1 7 0 83 308.382 6
    Lo Low (pH 4.5-6) -0.28 5.89 -50.55 2 7 1 80 309.39 6

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) -0.14 1.83 -37.87 2 5 1 46 253.37 4
    Hi High (pH 8-9.5) -0.14 -0.48 -7.74 1 5 0 45 252.362 4

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 1.29 4.03 -37.49 2 5 1 46 295.451 7
    Hi High (pH 8-9.5) 1.29 1.86 -7.31 1 5 0 45 294.443 7
    Mid Mid (pH 6-8) 1.29 4.11 -41.63 2 5 1 46 295.451 7

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) -0.02 1.66 -13.36 0 6 0 58 286.401 4

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) -0.17 0.96 -14.03 0 6 0 58 286.401 3

    Analogs

    39971402
    39971402

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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) 1.27 3.35 -13.78 0 6 0 58 328.482 6

    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) 0.07 1.89 -38.66 2 4 1 38 209.317 2
    Hi High (pH 8-9.5) 0.07 0.54 -6.13 1 4 0 33 208.309 2

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.07 2.41 -40.36 2 4 1 38 209.317 2
    Hi High (pH 8-9.5) 0.07 1.23 -5.26 1 4 0 33 208.309 2

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 0.07 2.38 -41.39 2 4 1 38 209.317 2
    Hi High (pH 8-9.5) 0.07 1.21 -5.54 1 4 0 33 208.309 2

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 0.45 2.74 -38.82 2 4 1 38 223.344 3
    Hi High (pH 8-9.5) 0.45 1.39 -5.8 1 4 0 33 222.336 3

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.45 3.24 -40.09 2 4 1 38 223.344 3
    Hi High (pH 8-9.5) 0.45 2.07 -5.17 1 4 0 33 222.336 3

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.45 3.25 -41.2 2 4 1 38 223.344 3
    Hi High (pH 8-9.5) 0.45 1.9 -5.29 1 4 0 33 222.336 3

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) -0.65 0.07 -40.32 3 4 1 49 167.236 2
    Hi High (pH 8-9.5) -0.65 -1.28 -5.1 2 4 0 44 166.228 2

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.10 2.21 -38.16 2 4 1 38 257.789 2
    Hi High (pH 8-9.5) 1.10 0.87 -5.39 1 4 0 33 256.781 2

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.10 2.95 -40.24 2 4 1 38 257.789 2
    Hi High (pH 8-9.5) 1.10 1.78 -4.57 1 4 0 33 256.781 2

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.10 3.15 -40.62 2 4 1 38 257.789 2
    Hi High (pH 8-9.5) 1.10 1.85 -4.29 1 4 0 33 256.781 2

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.61 4.31 -96.28 4 5 2 53 281.448 5
    Hi High (pH 8-9.5) 0.61 2.51 -39.94 3 5 1 52 280.44 5
    Hi High (pH 8-9.5) 0.61 2.16 -3.73 2 5 0 50 279.432 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.61 4.38 -97.27 4 5 2 53 281.448 5
    Hi High (pH 8-9.5) 0.61 2.14 -3.71 2 5 0 50 279.432 5
    Hi High (pH 8-9.5) 0.61 2.5 -39.93 3 5 1 52 280.44 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.61 4.25 -96.01 4 5 2 53 281.448 5
    Hi High (pH 8-9.5) 0.61 2.38 -44.93 3 5 1 52 280.44 5
    Hi High (pH 8-9.5) 0.61 2.08 -4.25 2 5 0 50 279.432 5

    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) 0.61 3.89 -111.59 4 5 2 53 281.448 5
    Hi High (pH 8-9.5) 0.61 1.98 -46.18 3 5 1 52 280.44 5
    Hi High (pH 8-9.5) 0.61 1.67 -4.92 2 5 0 50 279.432 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.14 5.15 -96.71 4 5 2 53 295.475 6
    Hi High (pH 8-9.5) 1.14 3.29 -39.14 3 5 1 52 294.467 6
    Hi High (pH 8-9.5) 1.14 3.05 -4.15 2 5 0 50 293.459 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.14 5.19 -97.4 4 5 2 53 295.475 6
    Hi High (pH 8-9.5) 1.14 3.31 -39.16 3 5 1 52 294.467 6
    Hi High (pH 8-9.5) 1.14 3.04 -4.18 2 5 0 50 293.459 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.14 4.71 -111.89 4 5 2 53 295.475 6
    Hi High (pH 8-9.5) 1.14 2.87 -45.37 3 5 1 52 294.467 6
    Hi High (pH 8-9.5) 1.14 2.62 -4.45 2 5 0 50 293.459 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.14 4.7 -112.01 4 5 2 53 295.475 6
    Hi High (pH 8-9.5) 1.14 2.78 -45.65 3 5 1 52 294.467 6
    Hi High (pH 8-9.5) 1.14 2.49 -4.35 2 5 0 50 293.459 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 2.24 6.05 -34.23 1 4 1 26 285.843 4
    Hi High (pH 8-9.5) 2.24 4.13 -4.01 0 4 0 24 284.835 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 2.24 6.11 -33.27 1 4 1 26 285.843 4
    Hi High (pH 8-9.5) 2.24 4.2 -4.33 0 4 0 24 284.835 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.05 4.64 -75.89 4 5 2 53 267.421 4
    Hi High (pH 8-9.5) 1.05 2.6 -6.14 2 5 0 50 265.405 4
    Mid Mid (pH 6-8) 1.05 4.51 -35.1 3 5 1 52 266.413 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.05 4.69 -75.63 4 5 2 53 267.421 4
    Hi High (pH 8-9.5) 1.05 2.67 -6.17 2 5 0 50 265.405 4
    Mid Mid (pH 6-8) 1.05 4.56 -36.03 3 5 1 52 266.413 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.42 5.25 -75.03 3 5 2 39 281.448 5
    Hi High (pH 8-9.5) 1.42 3.21 -6.11 1 5 0 36 279.432 5
    Hi High (pH 8-9.5) 1.42 3.34 -25.64 2 5 1 38 280.44 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.42 5.45 -74.31 3 5 2 39 281.448 5
    Hi High (pH 8-9.5) 1.42 3.43 -6.18 1 5 0 36 279.432 5
    Hi High (pH 8-9.5) 1.42 3.55 -25.27 2 5 1 38 280.44 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.80 5.92 -34.5 2 5 1 38 294.467 6
    Hi High (pH 8-9.5) 1.80 4.01 -5.65 1 5 0 36 293.459 6
    Mid Mid (pH 6-8) 1.80 6.05 -74.92 3 5 2 39 295.475 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.80 6.12 -35.36 2 5 1 38 294.467 6
    Hi High (pH 8-9.5) 1.80 4.21 -5.67 1 5 0 36 293.459 6
    Mid Mid (pH 6-8) 1.80 6.25 -74.19 3 5 2 39 295.475 6

    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) 0.12 3.69 -99.55 4 5 2 53 267.421 5
    Hi High (pH 8-9.5) 0.12 1.71 -47.44 3 5 1 52 266.413 5
    Hi High (pH 8-9.5) 0.12 1.56 -4.98 2 5 0 50 265.405 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.12 3.68 -99.13 4 5 2 53 267.421 5
    Hi High (pH 8-9.5) 0.12 3.46 -36.64 3 5 1 52 266.413 5
    Hi High (pH 8-9.5) 0.12 1.8 -47.18 3 5 1 52 266.413 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.52 4.69 -99.23 4 5 2 53 281.448 5
    Hi High (pH 8-9.5) 0.52 4.4 -36.56 3 5 1 52 280.44 5
    Hi High (pH 8-9.5) 0.52 2.74 -39.88 3 5 1 52 280.44 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.52 4.24 -113.41 4 5 2 53 281.448 5
    Hi High (pH 8-9.5) 0.52 2.23 -46.42 3 5 1 52 280.44 5
    Hi High (pH 8-9.5) 0.52 3.98 -36.64 3 5 1 52 280.44 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.52 4.61 -97.23 4 5 2 53 281.448 5
    Hi High (pH 8-9.5) 0.52 2.63 -44.97 3 5 1 52 280.44 5
    Hi High (pH 8-9.5) 0.52 2.29 -4.28 2 5 0 50 279.432 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.52 3.87 -99.95 4 5 2 53 281.448 5
    Hi High (pH 8-9.5) 0.52 1.88 -46.43 3 5 1 52 280.44 5
    Hi High (pH 8-9.5) 0.52 3.55 -37.29 3 5 1 52 280.44 5

    Analogs

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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) 1.06 4.68 -99.22 4 5 2 53 295.475 6
    Hi High (pH 8-9.5) 1.06 2.7 -45.37 3 5 1 52 294.467 6
    Hi High (pH 8-9.5) 1.06 2.41 -4.29 2 5 0 50 293.459 6

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 1.06 5.01 -113.96 4 5 2 53 295.475 6
    Hi High (pH 8-9.5) 1.06 3.03 -45.87 3 5 1 52 294.467 6
    Hi High (pH 8-9.5) 1.06 2.75 -4.97 2 5 0 50 293.459 6

    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) 1.06 5.48 -97.92 4 5 2 53 295.475 6
    Hi High (pH 8-9.5) 1.06 3.51 -44.72 3 5 1 52 294.467 6
    Hi High (pH 8-9.5) 1.06 3.28 -4.69 2 5 0 50 293.459 6

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 1.06 5.55 -100 4 5 2 53 295.475 6
    Hi High (pH 8-9.5) 1.06 3.22 -3.63 2 5 0 50 293.459 6
    Hi High (pH 8-9.5) 1.06 3.57 -39.2 3 5 1 52 294.467 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.96 4.99 -77.69 4 5 2 53 267.421 4
    Hi High (pH 8-9.5) 0.96 2.89 -6.24 2 5 0 50 265.405 4
    Mid Mid (pH 6-8) 0.96 4.86 -36.79 3 5 1 52 266.413 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.34 5.59 -76.75 3 5 2 39 281.448 5
    Hi High (pH 8-9.5) 1.34 3.63 -25.9 2 5 1 38 280.44 5
    Hi High (pH 8-9.5) 1.34 3.49 -6.33 1 5 0 36 279.432 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.71 6.46 -37.05 2 5 1 38 294.467 6
    Hi High (pH 8-9.5) 1.71 4.48 -5.82 1 5 0 36 293.459 6
    Mid Mid (pH 6-8) 1.71 6.59 -76.05 3 5 2 39 295.475 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.35 4.94 -33.82 1 5 1 35 301.842 5
    Mid Mid (pH 6-8) 1.35 4.98 -33.82 1 5 1 35 301.842 5
    Mid Mid (pH 6-8) 1.35 2.76 -5.75 0 5 0 34 300.834 5

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.70 4.87 -33.11 1 5 1 35 267.397 6
    Mid Mid (pH 6-8) 0.70 2.64 -6.84 0 5 0 34 266.389 6
    Mid Mid (pH 6-8) 0.70 4.88 -38.16 1 5 1 35 267.397 6

    Analogs

    43967209
    43967209
    43967210
    43967210
    43967211
    43967211
    43967212
    43967212
    43967276
    43967276

    Draw Identity 99% 90% 80% 70%

    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) 1.24 5.8 -34.83 1 5 1 35 281.424 7
    Mid Mid (pH 6-8) 1.24 3.63 -6.68 0 5 0 34 280.416 7
    Mid Mid (pH 6-8) 1.24 5.89 -36.66 1 5 1 35 281.424 7

    Analogs

    43967209
    43967209
    43967210
    43967210
    43967211
    43967211
    43967212
    43967212
    43967276
    43967276

    Draw Identity 99% 90% 80% 70%

    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) 1.24 5.49 -33.18 1 5 1 35 281.424 7
    Mid Mid (pH 6-8) 1.24 3.26 -6.67 0 5 0 34 280.416 7
    Mid Mid (pH 6-8) 1.24 5.51 -38.13 1 5 1 35 281.424 7

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.07 3.72 -39 2 5 1 46 281.424 5
    Mid Mid (pH 6-8) 1.07 1.39 -6.71 1 5 0 45 280.416 5
    Mid Mid (pH 6-8) 1.07 3.64 -38.35 2 5 1 46 281.424 5

    Parameters Provided:

    ring.id = 74805
    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 = 74805 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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