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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

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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) 1.37 6.3 -32.9 3 3 1 34 246.378 2
Mid Mid (pH 6-8) 1.37 5.92 -30.55 3 3 1 34 246.378 2
Lo Low (pH 4.5-6) 1.37 7.85 -102.91 4 3 2 35 247.386 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) 1.35 5.92 -29.83 3 4 1 43 276.404 3
Mid Mid (pH 6-8) 1.35 5.49 -30.8 3 4 1 43 276.404 3
Lo Low (pH 4.5-6) 1.35 7.46 -99.47 4 4 2 44 277.412 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) 1.73 6.63 -32.84 3 3 1 34 246.378 2
Mid Mid (pH 6-8) 1.73 6.14 -31.68 3 3 1 34 246.378 2
Lo Low (pH 4.5-6) 1.73 8.17 -103.77 4 3 2 35 247.386 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) 1.34 6.29 -33.33 3 3 1 34 246.378 2
Mid Mid (pH 6-8) 1.34 5.91 -30.91 3 3 1 34 246.378 2
Lo Low (pH 4.5-6) 1.34 7.84 -103.89 4 3 2 35 247.386 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) 1.76 5.71 -35.69 3 4 1 43 276.404 3
Mid Mid (pH 6-8) 1.76 5.33 -32.32 3 4 1 43 276.404 3
Lo Low (pH 4.5-6) 1.76 7.26 -106.62 4 4 2 44 277.412 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) 1.87 6.7 -36.68 3 3 1 34 264.368 2
Hi High (pH 8-9.5) 1.87 4.63 -3.65 2 3 0 32 263.36 2
Mid Mid (pH 6-8) 1.87 6.21 -34.32 3 3 1 34 264.368 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) 2.49 7.04 -29.68 3 3 1 34 325.274 2
Hi High (pH 8-9.5) 2.49 5.04 -3.56 2 3 0 32 324.266 2
Mid Mid (pH 6-8) 2.49 6.6 -31.07 3 3 1 34 325.274 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) 2.38 6.87 -37.53 3 3 1 34 280.823 2
Mid Mid (pH 6-8) 2.38 6.49 -32.22 3 3 1 34 280.823 2
Lo Low (pH 4.5-6) 2.38 8.41 -109.48 4 3 2 35 281.831 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) 1.98 6.88 -30.79 3 3 1 34 280.823 2
Hi High (pH 8-9.5) 1.98 4.93 -3.68 2 3 0 32 279.815 2
Mid Mid (pH 6-8) 1.98 6.49 -30.28 3 3 1 34 280.823 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) 1.73 6.84 -29.44 3 4 1 43 290.431 4
Mid Mid (pH 6-8) 1.73 6.42 -30.63 3 4 1 43 290.431 4
Lo Low (pH 4.5-6) 1.73 8.39 -99.61 4 4 2 44 291.439 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) 1.28 3.68 -32.43 4 4 1 54 262.377 2
Mid Mid (pH 6-8) 1.28 3.17 -31.24 4 4 1 54 262.377 2
Lo Low (pH 4.5-6) 1.28 5.23 -100.71 5 4 2 55 263.385 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) 1.49 3.56 -36.42 4 4 1 54 262.377 2
Mid Mid (pH 6-8) 1.49 3.18 -32.66 4 4 1 54 262.377 2
Lo Low (pH 4.5-6) 1.49 5.1 -107.19 5 4 2 55 263.385 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) 0.52 3.35 -45.14 5 5 1 77 289.403 3
Mid Mid (pH 6-8) 0.52 3.09 -39.51 5 5 1 77 289.403 3
Lo Low (pH 4.5-6) 0.52 4.91 -117.65 6 5 2 78 290.411 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) 2.13 7.09 -32.61 3 3 1 34 260.405 2
Mid Mid (pH 6-8) 2.13 7.24 -31.82 3 3 1 34 260.405 2
Lo Low (pH 4.5-6) 2.13 8.65 -104.24 4 3 2 35 261.413 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) 2.11 6.99 -30.24 3 3 1 34 325.274 2
Mid Mid (pH 6-8) 2.11 6.67 -30.02 3 3 1 34 325.274 2
Lo Low (pH 4.5-6) 2.11 8.55 -97.72 4 3 2 35 326.282 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) 2.38 7.1 -37.39 3 3 1 34 280.823 2
Mid Mid (pH 6-8) 2.38 6.84 -33.47 3 3 1 34 280.823 2
Lo Low (pH 4.5-6) 2.38 8.64 -109.82 4 3 2 35 281.831 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) 1.93 6.9 -30.04 3 3 1 34 260.405 2
Mid Mid (pH 6-8) 1.93 6.85 -31.1 3 3 1 34 260.405 2
Lo Low (pH 4.5-6) 1.93 8.44 -101.72 4 3 2 35 261.413 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) 1.93 6.93 -29.89 3 3 1 34 260.405 2
Mid Mid (pH 6-8) 1.93 6.81 -29.98 3 3 1 34 260.405 2
Lo Low (pH 4.5-6) 1.93 8.49 -99.83 4 3 2 35 261.413 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) 1.90 6.9 -30.27 3 3 1 34 260.405 2
Mid Mid (pH 6-8) 1.90 6.85 -31.28 3 3 1 34 260.405 2
Lo Low (pH 4.5-6) 1.90 8.44 -102.13 4 3 2 35 261.413 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) 1.90 6.93 -30.21 3 3 1 34 260.405 2
Mid Mid (pH 6-8) 1.90 6.81 -30.14 3 3 1 34 260.405 2
Lo Low (pH 4.5-6) 1.90 8.49 -100.22 4 3 2 35 261.413 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) 2.13 8.19 -94.87 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.13 6.63 -38.45 3 3 1 34 288.459 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) 2.13 8 -92.36 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.13 6.37 -38.65 3 3 1 34 288.459 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) 2.13 7.96 -88.73 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.13 6.47 -41.37 3 3 1 34 288.459 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) 2.13 7.2 -88.41 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.13 5.63 -41.13 3 3 1 34 288.459 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) 2.36 7.04 -93.69 4 3 2 35 309.885 3
Hi High (pH 8-9.5) 2.36 5.48 -44.97 3 3 1 34 308.877 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) 2.36 6.93 -103.14 4 3 2 35 309.885 3
Hi High (pH 8-9.5) 2.36 5.36 -46.91 3 3 1 34 308.877 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) 2.36 7.78 -94.2 4 3 2 35 309.885 3
Hi High (pH 8-9.5) 2.36 6.22 -45.36 3 3 1 34 308.877 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) 2.36 7.97 -99.61 4 3 2 35 309.885 3
Hi High (pH 8-9.5) 2.36 6.4 -41.9 3 3 1 34 308.877 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) 1.70 6.94 -98.07 4 3 2 35 275.44 3
Hi High (pH 8-9.5) 1.70 5.38 -45.11 3 3 1 34 274.432 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) 1.70 6.95 -95.19 4 3 2 35 275.44 3
Hi High (pH 8-9.5) 1.70 5.4 -44.35 3 3 1 34 274.432 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) 2.34 7.03 -91.18 4 3 2 35 309.885 3
Hi High (pH 8-9.5) 2.34 5.47 -42.83 3 3 1 34 308.877 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) 2.34 6.93 -100.89 4 3 2 35 309.885 3
Hi High (pH 8-9.5) 2.34 5.36 -45.09 3 3 1 34 308.877 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) 2.34 7.78 -92.06 4 3 2 35 309.885 3
Hi High (pH 8-9.5) 2.34 6.23 -42.5 3 3 1 34 308.877 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) 2.34 7.97 -100.18 4 3 2 35 309.885 3
Hi High (pH 8-9.5) 2.34 6.4 -41.98 3 3 1 34 308.877 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) 1.31 5.68 -91.88 4 4 2 45 291.439 4
Hi High (pH 8-9.5) 1.31 4.1 -43.66 3 4 1 43 290.431 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) 1.31 5.42 -101.34 4 4 2 45 291.439 4
Hi High (pH 8-9.5) 1.31 3.85 -47.37 3 4 1 43 290.431 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) 1.29 5.86 -103.5 4 4 2 45 291.439 4
Hi High (pH 8-9.5) 1.29 4.29 -44.54 3 4 1 43 290.431 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) 1.29 6.49 -98.81 4 4 2 45 291.439 4
Hi High (pH 8-9.5) 1.29 4.93 -38.97 3 4 1 43 290.431 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) 2.11 8.18 -94.95 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.11 6.62 -38.48 3 3 1 34 288.459 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) 2.11 7.08 -98.44 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.11 6.36 -38.58 3 3 1 34 288.459 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) 2.11 7.94 -89.11 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.11 6.46 -41.36 3 3 1 34 288.459 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) 2.11 7.19 -88.53 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.11 5.62 -41.12 3 3 1 34 288.459 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) 1.68 6.52 -88.21 4 3 2 35 275.44 3
Hi High (pH 8-9.5) 1.68 4.96 -41.03 3 3 1 34 274.432 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) 1.68 7.24 -92.45 4 3 2 35 275.44 3
Hi High (pH 8-9.5) 1.68 5.69 -38.43 3 3 1 34 274.432 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) 1.68 7.28 -88.44 4 3 2 35 275.44 3
Hi High (pH 8-9.5) 1.68 5.79 -41.57 3 3 1 34 274.432 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) 1.68 7.44 -94.54 4 3 2 35 275.44 3
Hi High (pH 8-9.5) 1.68 5.88 -38.38 3 3 1 34 274.432 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) 1.94 6.9 -94.78 4 3 2 35 295.858 3
Hi High (pH 8-9.5) 1.94 5.32 -48 3 3 1 34 294.85 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) 1.94 6.63 -102.43 4 3 2 35 295.858 3
Hi High (pH 8-9.5) 1.94 5.07 -47.13 3 3 1 34 294.85 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) 2.08 7.85 -95.44 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.08 6.29 -38.87 3 3 1 34 288.459 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) 2.08 8.19 -93.07 4 3 2 35 289.467 3
Hi High (pH 8-9.5) 2.08 5.52 -43.4 3 3 1 34 288.459 3

Parameters Provided:

ring.id = 312584
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 = 312584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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