UCSF
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Analogs

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Popular Name: (4R)-N-[2-(2-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[2-(2-thienyl)ethyl]isoth…

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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) 3.69 8.36 -4.23 1 1 0 12 275.442 4 ↓
Lo Low (pH 4.5-6) 3.69 9.59 -44.97 2 1 1 17 276.45 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(2-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[2-(2-thienyl)ethyl]isoth…

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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) 3.69 8.74 -3.88 1 1 0 12 275.442 4 ↓
Lo Low (pH 4.5-6) 3.69 9.59 -44.85 2 1 1 17 276.45 4 ↓

Analogs

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Popular Name: (1S)-N'-[(4S)-isothiochroman-4-yl]-N,N-dimethyl-1-(2-thienyl)ethane-1,2-diamine (1S)-N'-[(4S)-isothiochroman-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) 3.50 8.99 -38.16 2 2 1 16 319.519 5 ↓
Mid Mid (pH 6-8) 3.50 7.94 -3.97 1 2 0 15 318.511 5 ↓

Analogs

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Popular Name: (1R)-N'-[(4S)-isothiochroman-4-yl]-N,N-dimethyl-1-(2-thienyl)ethane-1,2-diamine (1R)-N'-[(4S)-isothiochroman-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) 3.50 9.51 -37.11 2 2 1 16 319.519 5 ↓
Mid Mid (pH 6-8) 3.50 7.24 -2.95 1 2 0 15 318.511 5 ↓

Analogs

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Popular Name: (1S)-N'-[(4R)-isothiochroman-4-yl]-N,N-dimethyl-1-(2-thienyl)ethane-1,2-diamine (1S)-N'-[(4R)-isothiochroman-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) 3.50 9.82 -37.46 2 2 1 16 319.519 5 ↓
Mid Mid (pH 6-8) 3.50 8.17 -3.74 1 2 0 15 318.511 5 ↓

Analogs

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Popular Name: (1R)-N'-[(4R)-isothiochroman-4-yl]-N,N-dimethyl-1-(2-thienyl)ethane-1,2-diamine (1R)-N'-[(4R)-isothiochroman-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) 3.50 9.89 -38.85 2 2 1 16 319.519 5 ↓
Mid Mid (pH 6-8) 3.50 7.63 -2.89 1 2 0 15 318.511 5 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-methyl-2-(2-thien…

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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) 4.02 8.79 -4.33 1 1 0 12 289.469 4 ↓
Lo Low (pH 4.5-6) 4.02 9.44 -34.86 2 1 1 17 290.477 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-methyl-2-(2-thien…

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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) 4.02 9.08 -4 1 1 0 12 289.469 4 ↓
Lo Low (pH 4.5-6) 4.02 10.09 -38.18 2 1 1 17 290.477 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-methyl-2-(2-thien…

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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) 4.02 9.45 -3.39 1 1 0 12 289.469 4 ↓
Lo Low (pH 4.5-6) 4.02 10.11 -35.44 2 1 1 17 290.477 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-methyl-2-(2-thien…

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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) 4.02 9.25 -3.81 1 1 0 12 289.469 4 ↓
Lo Low (pH 4.5-6) 4.02 9.43 -38.4 2 1 1 17 290.477 4 ↓

Parameters Provided:

ring.id = 547964
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 = 547964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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