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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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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) 1.98 6.77 -103.85 4 3 2 35 267.461 3
Hi High (pH 8-9.5) 1.98 5.21 -47.16 3 3 1 34 266.453 3

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) 1.98 6.06 -102.17 4 3 2 35 267.461 3
Hi High (pH 8-9.5) 1.98 4.48 -46.39 3 3 1 34 266.453 3

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) 2.70 8.54 -32.41 1 3 1 25 265.421 3
Hi High (pH 8-9.5) 2.70 6.98 -5.17 0 3 0 24 264.413 3
Lo Low (pH 4.5-6) 2.70 9.88 -109.66 2 3 2 26 266.429 3

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) 2.67 8.4 -91.5 3 3 2 24 281.488 4
Hi High (pH 8-9.5) 2.67 6.81 -40.1 2 3 1 23 280.48 4
Lo Low (pH 4.5-6) 2.67 9.74 -200.96 4 3 3 25 282.496 4

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) 2.69 9.24 -91.6 3 3 2 24 295.515 5
Hi High (pH 8-9.5) 2.69 7.65 -38.89 2 3 1 23 294.507 5
Lo Low (pH 4.5-6) 2.69 10.58 -203.66 4 3 3 25 296.523 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) 1.69 6.94 -90.53 4 3 2 35 267.461 3
Hi High (pH 8-9.5) 1.69 5.37 -46.4 3 3 1 34 266.453 3
Lo Low (pH 4.5-6) 1.69 7.88 -204.8 5 3 3 37 268.469 3

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) 1.55 6.79 -86.99 4 3 2 35 267.461 2
Hi High (pH 8-9.5) 1.55 5.22 -43.29 3 3 1 34 266.453 2
Lo Low (pH 4.5-6) 1.55 8.43 -202.15 5 3 3 37 268.469 2

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) 1.55 6.39 -88.32 4 3 2 35 267.461 2
Hi High (pH 8-9.5) 1.55 4.81 -44.86 3 3 1 34 266.453 2
Lo Low (pH 4.5-6) 1.55 8.03 -204.68 5 3 3 37 268.469 2

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) 1.55 6.63 -88.61 4 3 2 35 267.461 2
Hi High (pH 8-9.5) 1.55 5.05 -44.71 3 3 1 34 266.453 2
Lo Low (pH 4.5-6) 1.55 8.26 -205.83 5 3 3 37 268.469 2

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) 1.55 6.41 -88.82 4 3 2 35 267.461 2
Hi High (pH 8-9.5) 1.55 4.84 -45.02 3 3 1 34 266.453 2
Lo Low (pH 4.5-6) 1.55 8.05 -205.87 5 3 3 37 268.469 2

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) 2.46 8.54 -81.83 3 3 2 24 281.488 3
Hi High (pH 8-9.5) 2.46 6.97 -37.71 2 3 1 23 280.48 3
Lo Low (pH 4.5-6) 2.46 10.18 -197.19 4 3 3 25 282.496 3

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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) 2.46 8.09 -83.32 3 3 2 24 281.488 3
Hi High (pH 8-9.5) 2.46 6.52 -39.42 2 3 1 23 280.48 3
Lo Low (pH 4.5-6) 2.46 9.75 -199.99 4 3 3 25 282.496 3

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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) 2.46 8.35 -83.47 3 3 2 24 281.488 3
Hi High (pH 8-9.5) 2.46 6.77 -39.18 2 3 1 23 280.48 3
Lo Low (pH 4.5-6) 2.46 9.98 -200.7 4 3 3 25 282.496 3

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) 2.46 8.12 -83.57 3 3 2 24 281.488 3
Hi High (pH 8-9.5) 2.46 6.55 -39.3 2 3 1 23 280.48 3
Lo Low (pH 4.5-6) 2.46 9.75 -200.61 4 3 3 25 282.496 3

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) 2.83 9.46 -80.28 3 3 2 24 295.515 4
Hi High (pH 8-9.5) 2.83 7.9 -36.47 2 3 1 23 294.507 4
Lo Low (pH 4.5-6) 2.83 11.04 -208.18 4 3 3 25 296.523 4

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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) 2.83 9.34 -84.58 3 3 2 24 295.515 4
Hi High (pH 8-9.5) 2.83 7.78 -38.42 2 3 1 23 294.507 4
Lo Low (pH 4.5-6) 2.83 10.87 -201.19 4 3 3 25 296.523 4

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) 2.83 9.09 -85.06 3 3 2 24 295.515 4
Hi High (pH 8-9.5) 2.83 7.53 -38.81 2 3 1 23 294.507 4
Lo Low (pH 4.5-6) 2.83 10.63 -201.18 4 3 3 25 296.523 4

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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) 2.83 9.12 -84.59 3 3 2 24 295.515 4
Hi High (pH 8-9.5) 2.83 7.56 -38.52 2 3 1 23 294.507 4
Lo Low (pH 4.5-6) 2.83 10.65 -200.76 4 3 3 25 296.523 4

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) 2.23 7.44 -87.67 4 3 2 35 281.488 3
Hi High (pH 8-9.5) 2.23 5.87 -43.64 3 3 1 34 280.48 3
Lo Low (pH 4.5-6) 2.23 9.07 -203.87 5 3 3 37 282.496 3

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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) 2.23 7.03 -88.61 4 3 2 35 281.488 3
Hi High (pH 8-9.5) 2.23 5.46 -44.98 3 3 1 34 280.48 3
Lo Low (pH 4.5-6) 2.23 8.68 -206.26 5 3 3 37 282.496 3

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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) 2.23 7.28 -88.92 4 3 2 35 281.488 3
Hi High (pH 8-9.5) 2.23 5.7 -44.86 3 3 1 34 280.48 3
Lo Low (pH 4.5-6) 2.23 8.91 -207.09 5 3 3 37 282.496 3

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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) 2.23 7.03 -89.59 4 3 2 35 281.488 3
Hi High (pH 8-9.5) 2.23 5.45 -45.41 3 3 1 34 280.48 3
Lo Low (pH 4.5-6) 2.23 8.66 -208.29 5 3 3 37 282.496 3

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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) 3.14 9.2 -82.49 3 3 2 24 295.515 4
Hi High (pH 8-9.5) 3.14 7.63 -38.09 2 3 1 23 294.507 4
Lo Low (pH 4.5-6) 3.14 10.84 -199.07 4 3 3 25 296.523 4

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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) 3.14 8.74 -83.77 3 3 2 24 295.515 4
Hi High (pH 8-9.5) 3.14 7.17 -39.53 2 3 1 23 294.507 4
Lo Low (pH 4.5-6) 3.14 10.39 -201.6 4 3 3 25 296.523 4

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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) 3.14 8.98 -83.75 3 3 2 24 295.515 4
Hi High (pH 8-9.5) 3.14 7.42 -39.28 2 3 1 23 294.507 4
Lo Low (pH 4.5-6) 3.14 10.63 -202.05 4 3 3 25 296.523 4

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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) 3.14 8.75 -84.3 3 3 2 24 295.515 4
Hi High (pH 8-9.5) 3.14 7.16 -39.67 2 3 1 23 294.507 4
Lo Low (pH 4.5-6) 3.14 10.37 -203.15 4 3 3 25 296.523 4

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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) 2.79 8.2 -87.93 4 3 2 35 295.515 4
Hi High (pH 8-9.5) 2.79 6.62 -43.81 3 3 1 34 294.507 4
Lo Low (pH 4.5-6) 2.79 9.83 -204.7 5 3 3 37 296.523 4

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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) 2.79 7.8 -88.89 4 3 2 35 295.515 4
Hi High (pH 8-9.5) 2.79 6.22 -45.02 3 3 1 34 294.507 4
Lo Low (pH 4.5-6) 2.79 9.43 -207.4 5 3 3 37 296.523 4

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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) 2.79 8.03 -89.11 4 3 2 35 295.515 4
Hi High (pH 8-9.5) 2.79 6.46 -44.94 3 3 1 34 294.507 4
Lo Low (pH 4.5-6) 2.79 9.67 -207.69 5 3 3 37 296.523 4

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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) 2.79 7.79 -89.94 4 3 2 35 295.515 4
Hi High (pH 8-9.5) 2.79 6.22 -45.62 3 3 1 34 294.507 4
Lo Low (pH 4.5-6) 2.79 9.43 -209.41 5 3 3 37 296.523 4

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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) 3.05 7.91 -88.6 4 3 2 35 295.515 3
Hi High (pH 8-9.5) 3.05 6.33 -43.98 3 3 1 34 294.507 3
Lo Low (pH 4.5-6) 3.05 9.55 -206.66 5 3 3 37 296.523 3

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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) 3.05 7.51 -89.4 4 3 2 35 295.515 3
Hi High (pH 8-9.5) 3.05 5.94 -44.91 3 3 1 34 294.507 3
Lo Low (pH 4.5-6) 3.05 9.15 -208.71 5 3 3 37 296.523 3

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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) 3.05 7.75 -89.59 4 3 2 35 295.515 3
Hi High (pH 8-9.5) 3.05 6.18 -44.92 3 3 1 34 294.507 3
Lo Low (pH 4.5-6) 3.05 9.39 -209.59 5 3 3 37 296.523 3

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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) 3.05 7.47 -90.68 4 3 2 35 295.515 3
Hi High (pH 8-9.5) 3.05 5.9 -45.76 3 3 1 34 294.507 3
Lo Low (pH 4.5-6) 3.05 9.09 -211.56 5 3 3 37 296.523 3

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) 1.54 5.78 -87.23 4 3 2 35 253.434 2
Hi High (pH 8-9.5) 1.54 4.21 -44.18 3 3 1 34 252.426 2
Lo Low (pH 4.5-6) 1.54 7.43 -201.34 5 3 3 37 254.442 2

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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) 1.54 6.03 -87.72 4 3 2 35 253.434 2
Hi High (pH 8-9.5) 1.54 4.45 -44.12 3 3 1 34 252.426 2
Lo Low (pH 4.5-6) 1.54 7.65 -203.11 5 3 3 37 254.442 2

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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) 1.54 6.16 -89.9 4 3 2 35 253.434 2
Hi High (pH 8-9.5) 1.54 4.6 -44.95 3 3 1 34 252.426 2
Lo Low (pH 4.5-6) 1.54 7.71 -203.63 5 3 3 37 254.442 2

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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) 1.54 6.26 -84.8 4 3 2 35 253.434 2
Hi High (pH 8-9.5) 1.54 4.7 -42.64 3 3 1 34 252.426 2
Lo Low (pH 4.5-6) 1.54 7.83 -210.23 5 3 3 37 254.442 2

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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) 2.45 8.02 -79.95 3 3 2 24 267.461 3
Hi High (pH 8-9.5) 2.45 6.45 -37.1 2 3 1 23 266.453 3
Lo Low (pH 4.5-6) 2.45 9.6 -204.68 4 3 3 25 268.469 3

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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) 2.45 7.88 -84.65 3 3 2 24 267.461 3
Hi High (pH 8-9.5) 2.45 6.32 -39.31 2 3 1 23 266.453 3
Lo Low (pH 4.5-6) 2.45 9.41 -198.36 4 3 3 25 268.469 3

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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) 2.45 7.75 -82.59 3 3 2 24 267.461 3
Hi High (pH 8-9.5) 2.45 6.17 -38.58 2 3 1 23 266.453 3
Lo Low (pH 4.5-6) 2.45 9.37 -198.04 4 3 3 25 268.469 3

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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) 2.45 7.94 -81 3 3 2 24 267.461 3
Hi High (pH 8-9.5) 2.45 6.37 -37.11 2 3 1 23 266.453 3
Lo Low (pH 4.5-6) 2.45 9.58 -194.68 4 3 3 25 268.469 3

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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) 2.83 8.85 -79.32 3 3 2 24 281.488 4
Hi High (pH 8-9.5) 2.83 7.29 -35.74 2 3 1 23 280.48 4
Lo Low (pH 4.5-6) 2.83 10.43 -205.59 4 3 3 25 282.496 4

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) 2.83 8.74 -83.51 3 3 2 24 281.488 4
Hi High (pH 8-9.5) 2.83 7.18 -37.81 2 3 1 23 280.48 4
Lo Low (pH 4.5-6) 2.83 10.26 -198.33 4 3 3 25 282.496 4

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) 2.83 8.59 -81.59 3 3 2 24 281.488 4
Hi High (pH 8-9.5) 2.83 7.02 -37.21 2 3 1 23 280.48 4
Lo Low (pH 4.5-6) 2.83 10.22 -198.06 4 3 3 25 282.496 4

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) 2.83 8.77 -80 3 3 2 24 281.488 4
Hi High (pH 8-9.5) 2.83 7.2 -35.71 2 3 1 23 280.48 4
Lo Low (pH 4.5-6) 2.83 10.4 -194.94 4 3 3 25 282.496 4

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) 3.33 9.61 -80.51 3 3 2 24 295.515 5
Hi High (pH 8-9.5) 3.33 8.05 -36.45 2 3 1 23 294.507 5
Lo Low (pH 4.5-6) 3.33 11.19 -208.4 4 3 3 25 296.523 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) 3.33 9.49 -84.98 3 3 2 24 295.515 5
Hi High (pH 8-9.5) 3.33 7.93 -38.63 2 3 1 23 294.507 5
Lo Low (pH 4.5-6) 3.33 11.03 -201.3 4 3 3 25 296.523 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) 3.33 9.34 -82.87 3 3 2 24 295.515 5
Hi High (pH 8-9.5) 3.33 7.78 -37.92 2 3 1 23 294.507 5
Lo Low (pH 4.5-6) 3.33 10.98 -201.01 4 3 3 25 296.523 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) 3.33 9.53 -81.3 3 3 2 24 295.515 5
Hi High (pH 8-9.5) 3.33 7.96 -36.46 2 3 1 23 294.507 5
Lo Low (pH 4.5-6) 3.33 11.17 -197.66 4 3 3 25 296.523 5

Parameters Provided:

ring.id = 312842
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 = 312842 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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