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Analogs

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Popular Name: N-methyl-1-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methanamine N-methyl-1-[4-[(1-oxo-1,4-thiazi…

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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) 0.16 3.13 -48.05 2 3 1 37 253.391 4 ↓
Hi High (pH 8-9.5) 0.16 1.69 -13.19 1 3 0 32 252.383 4 ↓
Lo Low (pH 4.5-6) 0.16 5.27 -103.63 3 3 2 38 254.399 4 ↓

Analogs

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Popular Name: N-[[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine N-[[4-[(1-oxo-1,4-thiazinan-4-yl…

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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) 0.54 4 -47.32 2 3 1 37 267.418 5 ↓
Lo Low (pH 4.5-6) 0.54 6.13 -103.51 3 3 2 38 268.426 5 ↓

Analogs

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Popular Name: N-[[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-1-amine N-[[4-[(1-oxo-1,4-thiazinan-4-yl…

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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) 1.04 4.74 -48.15 2 3 1 37 281.445 6 ↓
Lo Low (pH 4.5-6) 1.04 6.88 -104.89 3 3 2 38 282.453 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine 2-methyl-N-[[4-[(1-oxo-1,4-thiaz…

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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 4.95 -44.36 2 3 1 37 295.472 5 ↓
Lo Low (pH 4.5-6) 1.34 7.09 -101.98 3 3 2 38 296.48 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-1-amine 2-methyl-N-[[4-[(1-oxo-1,4-thiaz…

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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 5.45 -48.33 2 3 1 37 295.472 6 ↓
Lo Low (pH 4.5-6) 1.28 7.57 -105.43 3 3 2 38 296.48 6 ↓

Analogs

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Popular Name: (2R)-N-methyl-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethanamine (2R)-N-methyl-2-(1-oxo-1,4-thiaz…

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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) 0.57 4.28 -48.51 2 3 1 37 253.391 4 ↓
Lo Low (pH 4.5-6) 0.57 5.16 -134.57 3 3 2 38 254.399 4 ↓

Analogs

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Popular Name: (2S)-N-methyl-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethanamine (2S)-N-methyl-2-(1-oxo-1,4-thiaz…

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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) 0.57 3.16 -49.89 2 3 1 37 253.391 4 ↓
Lo Low (pH 4.5-6) 0.57 5.17 -134.34 3 3 2 38 254.399 4 ↓

Analogs

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Popular Name: (2R)-N-ethyl-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethanamine (2R)-N-ethyl-2-(1-oxo-1,4-thiazi…

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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) 0.59 5.11 -48.14 2 3 1 37 267.418 5 ↓

Analogs

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Popular Name: (2S)-N-ethyl-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethanamine (2S)-N-ethyl-2-(1-oxo-1,4-thiazi…

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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) 0.59 4.02 -49.23 2 3 1 37 267.418 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethyl]propan-1-amine N-[(2R)-2-(1-oxo-1,4-thiazinan-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) 1.10 5.88 -48.79 2 3 1 37 281.445 6 ↓

Analogs

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Popular Name: N-[(2S)-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethyl]propan-1-amine N-[(2S)-2-(1-oxo-1,4-thiazinan-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) 1.10 4.77 -50.12 2 3 1 37 281.445 6 ↓

Analogs

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Popular Name: N-[(2R)-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethyl]propan-2-amine N-[(2R)-2-(1-oxo-1,4-thiazinan-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) 1.24 5.5 -46.06 2 3 1 37 281.445 5 ↓
Lo Low (pH 4.5-6) 1.24 6.53 -133.35 3 3 2 38 282.453 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethyl]propan-2-amine N-[(2S)-2-(1-oxo-1,4-thiazinan-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) 1.24 4.52 -47.76 2 3 1 37 281.445 5 ↓
Lo Low (pH 4.5-6) 1.24 6.53 -135.17 3 3 2 38 282.453 5 ↓

Analogs

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Popular Name: 2-methyl-N-[(2R)-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethyl]propan-2-amine 2-methyl-N-[(2R)-2-(1-oxo-1,4-th…

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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) 1.75 6.03 -44.5 2 3 1 37 295.472 5 ↓
Lo Low (pH 4.5-6) 1.75 6.93 -132.67 3 3 2 38 296.48 5 ↓

Analogs

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Popular Name: 2-methyl-N-[(2S)-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethyl]propan-2-amine 2-methyl-N-[(2S)-2-(1-oxo-1,4-th…

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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) 1.75 4.95 -45.99 2 3 1 37 295.472 5 ↓
Lo Low (pH 4.5-6) 1.75 6.95 -132.59 3 3 2 38 296.48 5 ↓

Analogs

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Popular Name: 2-methyl-N-[(2R)-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethyl]propan-1-amine 2-methyl-N-[(2R)-2-(1-oxo-1,4-th…

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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 6.57 -48.9 2 3 1 37 295.472 6 ↓
Lo Low (pH 4.5-6) 1.34 7.46 -138.88 3 3 2 38 296.48 6 ↓

Analogs

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Popular Name: 2-methyl-N-[(2S)-2-(1-oxo-1,4-thiazinan-4-yl)-2-phenyl-ethyl]propan-1-amine 2-methyl-N-[(2S)-2-(1-oxo-1,4-th…

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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 5.47 -50.28 2 3 1 37 295.472 6 ↓
Lo Low (pH 4.5-6) 1.34 7.47 -138.15 3 3 2 38 296.48 6 ↓

Analogs

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Popular Name: 2-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline 2-fluoro-4-[(1-oxo-1,4-thiazinan…

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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) 0.18 1.2 -14.06 2 3 0 46 242.319 2 ↓
Mid Mid (pH 6-8) 0.18 3.33 -55.36 3 3 1 48 243.327 2 ↓

Analogs

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Popular Name: (3R)-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propan-1-amine (3R)-3-(1-oxo-1,4-thiazinan-4-yl…

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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 1.85 -54.32 3 3 1 48 253.391 4 ↓

Analogs

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Popular Name: (3S)-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propan-1-amine (3S)-3-(1-oxo-1,4-thiazinan-4-yl…

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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 2.11 -57.46 3 3 1 48 253.391 4 ↓

Analogs

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Popular Name: (3R)-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propanenitrile (3R)-3-(1-oxo-1,4-thiazinan-4-yl…

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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) 0.24 4.05 -14.67 0 3 0 44 248.351 3 ↓

Analogs

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Popular Name: (3S)-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propanenitrile (3S)-3-(1-oxo-1,4-thiazinan-4-yl…

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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) 0.24 4.09 -18.58 0 3 0 44 248.351 3 ↓

Analogs

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Popular Name: (3R)-N'-hydroxy-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propanamidine (3R)-N'-hydroxy-3-(1-oxo-1,4-thi…

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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 1.01 -15.88 3 5 0 79 281.381 4 ↓
Lo Low (pH 4.5-6) 0.07 3 -54.64 4 5 1 80 282.389 4 ↓

Analogs

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Popular Name: (3S)-N'-hydroxy-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propanamidine (3S)-N'-hydroxy-3-(1-oxo-1,4-thi…

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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 1.21 -14.45 3 5 0 79 281.381 4 ↓
Lo Low (pH 4.5-6) 0.07 2.99 -54.67 4 5 1 80 282.389 4 ↓

Analogs

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Popular Name: (3R)-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propanamidine (3R)-3-(1-oxo-1,4-thiazinan-4-yl…

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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 1.54 -48.87 4 4 1 72 266.39 4 ↓

Analogs

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Popular Name: (3S)-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propanamidine (3S)-3-(1-oxo-1,4-thiazinan-4-yl…

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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 1.61 -48.59 4 4 1 72 266.39 4 ↓

Analogs

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Popular Name: (3R)-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propanethioamide (3R)-3-(1-oxo-1,4-thiazinan-4-yl…

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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) -0.03 2.66 -15.45 2 3 0 46 282.434 4 ↓
Lo Low (pH 4.5-6) -0.03 4.62 -55.18 3 3 1 48 283.442 4 ↓

Analogs

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Popular Name: (3S)-3-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-propanethioamide (3S)-3-(1-oxo-1,4-thiazinan-4-yl…

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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) -0.03 3.68 -18.22 2 3 0 46 282.434 4 ↓
Lo Low (pH 4.5-6) -0.03 4.66 -55.46 3 3 1 48 283.442 4 ↓

Parameters Provided:

ring.id = 35598
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 = 35598 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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