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Analogs

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

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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) 0.85 2.32 -14.77 1 3 0 32 256.346 4 ↓
Lo Low (pH 4.5-6) 0.85 4.44 -60.37 2 3 1 34 257.354 4 ↓

Analogs

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Popular Name: 2-bromo-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]aniline 2-bromo-N-[2-(1-oxo-1,4-thiazina…

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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) 1.45 2.97 -12.98 1 3 0 32 317.252 4 ↓
Lo Low (pH 4.5-6) 1.45 5.09 -55.86 2 3 1 34 318.26 4 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]aniline 2-chloro-N-[2-(1-oxo-1,4-thiazin…

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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 2.85 -13 1 3 0 32 272.801 4 ↓
Lo Low (pH 4.5-6) 1.31 4.97 -55.84 2 3 1 34 273.809 4 ↓

Analogs

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Popular Name: 3-methyl-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]aniline 3-methyl-N-[2-(1-oxo-1,4-thiazin…

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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) 1.11 2.92 -13.7 1 3 0 32 252.383 4 ↓
Lo Low (pH 4.5-6) 1.11 5.04 -56.11 2 3 1 34 253.391 4 ↓

Analogs

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

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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) 1.13 2.93 -13.57 1 3 0 32 252.383 4 ↓
Lo Low (pH 4.5-6) 1.13 5.05 -55.96 2 3 1 34 253.391 4 ↓

Analogs

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Popular Name: 4-chloro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]aniline 4-chloro-N-[2-(1-oxo-1,4-thiazin…

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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) 1.36 2.77 -13.9 1 3 0 32 272.801 4 ↓
Lo Low (pH 4.5-6) 1.36 4.89 -59.13 2 3 1 34 273.809 4 ↓

Analogs

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

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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) 0.80 2.34 -13.62 1 3 0 32 256.346 4 ↓
Lo Low (pH 4.5-6) 0.80 4.46 -56.55 2 3 1 34 257.354 4 ↓

Analogs

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Popular Name: 3-chloro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]aniline 3-chloro-N-[2-(1-oxo-1,4-thiazin…

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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 2.76 -14.3 1 3 0 32 272.801 4 ↓
Lo Low (pH 4.5-6) 1.34 4.88 -57.51 2 3 1 34 273.809 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]aniline 3-fluoro-N-[2-(1-oxo-1,4-thiazin…

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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) 0.82 2.32 -15.14 1 3 0 32 256.346 4 ↓
Lo Low (pH 4.5-6) 0.82 4.44 -58.48 2 3 1 34 257.354 4 ↓

Analogs

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Popular Name: 3-bromo-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]aniline 3-bromo-N-[2-(1-oxo-1,4-thiazina…

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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) 1.47 2.87 -14.26 1 3 0 32 317.252 4 ↓
Lo Low (pH 4.5-6) 1.47 4.99 -57.45 2 3 1 34 318.26 4 ↓

Analogs

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

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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) 1.08 3.05 -13.7 1 3 0 32 252.383 4 ↓
Lo Low (pH 4.5-6) 1.08 5.17 -56.65 2 3 1 34 253.391 4 ↓

Analogs

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Popular Name: 4-bromo-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]aniline 4-bromo-N-[2-(1-oxo-1,4-thiazina…

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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 2.88 -13.93 1 3 0 32 317.252 4 ↓
Lo Low (pH 4.5-6) 1.49 5 -59.27 2 3 1 34 318.26 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(1-oxo-1,4-thiazinan-4-yl)propyl]aniline 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) 1.01 3.08 -13.15 1 3 0 32 252.383 4 ↓
Lo Low (pH 4.5-6) 1.01 4.96 -52.52 2 3 1 34 253.391 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(1-oxo-1,4-thiazinan-4-yl)propyl]aniline 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) 1.01 3.08 -13.4 1 3 0 32 252.383 4 ↓
Lo Low (pH 4.5-6) 1.01 4.97 -52.51 2 3 1 34 253.391 4 ↓

Parameters Provided:

ring.id = 59114
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 = 59114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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