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Popular Name: (4R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-thiochroman-4-amine (4R)-N-[(3,5-dimethyl-1H-pyrazol…

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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) 1.59 7.2 -49.44 3 3 1 45 292.403 3 ↓
Hi High (pH 8-9.5) 1.59 6.04 -7.73 2 3 0 41 291.395 3 ↓

Analogs

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Popular Name: (4S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-thiochroman-4-amine (4S)-N-[(3,5-dimethyl-1H-pyrazol…

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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) 1.59 7.2 -49.25 3 3 1 45 292.403 3 ↓
Hi High (pH 8-9.5) 1.59 6.37 -8.2 2 3 0 41 291.395 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiochroman-4-amine (4R)-6-chloro-N-[(3,5-dimethyl-1…

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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) 2.10 7.65 -48.63 3 3 1 45 308.858 3 ↓
Hi High (pH 8-9.5) 2.10 6.47 -7.23 2 3 0 41 307.85 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiochroman-4-amine (4S)-6-chloro-N-[(3,5-dimethyl-1…

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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) 2.10 7.65 -48.34 3 3 1 45 308.858 3 ↓
Hi High (pH 8-9.5) 2.10 6.82 -7.48 2 3 0 41 307.85 3 ↓

Analogs

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Popular Name: 2-[4-[[[(4R)-6-fluorothiochroman-4-yl]amino]methyl]-3,5-dimethyl-pyrazol-1-yl]ethanol 2-[4-[[[(4R)-6-fluorothiochroman…

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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) 1.02 5.93 -51.73 3 4 1 55 336.456 5 ↓
Mid Mid (pH 6-8) 1.02 4.75 -7.89 2 4 0 50 335.448 5 ↓

Analogs

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Popular Name: 2-[4-[[[(4S)-6-fluorothiochroman-4-yl]amino]methyl]-3,5-dimethyl-pyrazol-1-yl]ethanol 2-[4-[[[(4S)-6-fluorothiochroman…

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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) 1.02 5.92 -51.89 3 4 1 55 336.456 5 ↓
Mid Mid (pH 6-8) 1.02 5.1 -8.76 2 4 0 50 335.448 5 ↓

Analogs

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Popular Name: (4R)-N-[(1-tert-butylpyrazol-4-yl)methyl]thiochroman-4-amine (4R)-N-[(1-tert-butylpyrazol-4-y…

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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) 2.26 9.45 -47.45 2 3 1 34 302.467 4 ↓
Hi High (pH 8-9.5) 2.26 8.26 -7.06 1 3 0 30 301.459 4 ↓

Analogs

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Popular Name: (4S)-N-[(1-tert-butylpyrazol-4-yl)methyl]thiochroman-4-amine (4S)-N-[(1-tert-butylpyrazol-4-y…

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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) 2.26 9.45 -46.79 2 3 1 34 302.467 4 ↓
Hi High (pH 8-9.5) 2.26 8.62 -7.04 1 3 0 30 301.459 4 ↓

Analogs

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Popular Name: (4R)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]thiochroman-4-amine (4R)-N-[(3-isopropyl-1-methyl-py…

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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) 2.35 9.26 -48.47 2 3 1 34 302.467 4 ↓
Mid Mid (pH 6-8) 2.35 8.09 -7.13 1 3 0 30 301.459 4 ↓

Analogs

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Popular Name: (4S)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]thiochroman-4-amine (4S)-N-[(3-isopropyl-1-methyl-py…

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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) 2.35 9.27 -48.89 2 3 1 34 302.467 4 ↓
Mid Mid (pH 6-8) 2.35 8.43 -7.51 1 3 0 30 301.459 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-thiochroman-4-amine (4R)-N-[(1R)-1-(1,5-dimethylpyra…

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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) 1.97 8.5 -50.2 2 3 1 34 306.43 3 ↓
Hi High (pH 8-9.5) 1.97 7.45 -10.5 1 3 0 30 305.422 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-thiochroman-4-amine (4R)-N-[(1S)-1-(1,5-dimethylpyra…

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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) 1.97 7.84 -50.2 2 3 1 34 306.43 3 ↓
Hi High (pH 8-9.5) 1.97 7.23 -8.68 1 3 0 30 305.422 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-thiochroman-4-amine (4S)-N-[(1R)-1-(1,5-dimethylpyra…

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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) 1.97 7.87 -50.32 2 3 1 34 306.43 3 ↓
Hi High (pH 8-9.5) 1.97 7.86 -9.44 1 3 0 30 305.422 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-thiochroman-4-amine (4S)-N-[(1S)-1-(1,5-dimethylpyra…

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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) 1.97 8.47 -50.28 2 3 1 34 306.43 3 ↓
Hi High (pH 8-9.5) 1.97 7.71 -9.2 1 3 0 30 305.422 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1R)-1-(1,5-dim…

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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) 2.51 8.97 -44.44 2 3 1 34 322.885 3 ↓
Hi High (pH 8-9.5) 2.51 7.92 -7.83 1 3 0 30 321.877 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1S)-1-(1,5-dim…

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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) 2.51 8.31 -44.55 2 3 1 34 322.885 3 ↓
Hi High (pH 8-9.5) 2.51 7.71 -6.58 1 3 0 30 321.877 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1R)-1-(1,5-dim…

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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) 2.51 8.34 -44.57 2 3 1 34 322.885 3 ↓
Hi High (pH 8-9.5) 2.51 8.33 -8.16 1 3 0 30 321.877 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1S)-1-(1,5-dim…

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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) 2.51 8.95 -44.47 2 3 1 34 322.885 3 ↓
Hi High (pH 8-9.5) 2.51 8.19 -7.19 1 3 0 30 321.877 3 ↓

Parameters Provided:

ring.id = 125474
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 = 125474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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