UCSF
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Analogs

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Popular Name: (2R,3R)-1-methyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2R,3R)-1-methyl-2-(1-methyl-3,4…

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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) 1.51 4.73 -36.83 3 3 1 34 246.378 1 ↓
Lo Low (pH 4.5-6) 1.51 5.34 -89.64 4 3 2 35 247.386 1 ↓

Analogs

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Popular Name: (2S,3R)-1-methyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3R)-1-methyl-2-(1-methyl-3,4…

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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) 1.51 4.52 -45.14 3 3 1 34 246.378 1 ↓
Lo Low (pH 4.5-6) 1.51 5.13 -88.32 4 3 2 35 247.386 1 ↓

Analogs

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Popular Name: (2S,3S)-1-ethyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3S)-1-ethyl-2-(1-methyl-3,4-…

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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) 1.88 5.55 -36.88 3 3 1 34 260.405 2 ↓
Lo Low (pH 4.5-6) 1.88 6.17 -90.32 4 3 2 35 261.413 2 ↓

Analogs

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Popular Name: (2S,3R)-1-ethyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3R)-1-ethyl-2-(1-methyl-3,4-…

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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) 1.88 5.35 -44.89 3 3 1 34 260.405 2 ↓
Lo Low (pH 4.5-6) 1.88 5.98 -89.35 4 3 2 35 261.413 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(1-methyl-3,4-dihydro-…

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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) 2.39 6.31 -36.97 3 3 1 34 274.432 3 ↓
Lo Low (pH 4.5-6) 2.39 6.92 -90.61 4 3 2 35 275.44 3 ↓

Analogs

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Popular Name: (2S,3R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(1-methyl-3,4-dihydro-…

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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) 2.39 6.1 -45.15 3 3 1 34 274.432 3 ↓
Lo Low (pH 4.5-6) 2.39 6.73 -89.68 4 3 2 35 275.44 3 ↓

Analogs

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Popular Name: (2S,3S)-1-isopropyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3S)-1-isopropyl-2-(1-methyl-…

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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) 2.18 5.91 -37.05 3 3 1 34 274.432 2 ↓
Lo Low (pH 4.5-6) 2.18 8.14 -76.7 4 3 2 35 275.44 2 ↓
Lo Low (pH 4.5-6) 2.18 7.52 -28.92 3 3 1 34 274.432 2 ↓

Analogs

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Popular Name: (2S,3R)-1-isopropyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3R)-1-isopropyl-2-(1-methyl-…

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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) 2.18 5.89 -45.08 3 3 1 34 274.432 2 ↓
Lo Low (pH 4.5-6) 2.18 7.87 -78.93 4 3 2 35 275.44 2 ↓
Lo Low (pH 4.5-6) 2.18 7.23 -29.8 3 3 1 34 274.432 2 ↓

Analogs

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Popular Name: (2S,3S)-1-tert-butyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3S)-1-tert-butyl-2-(1-methyl…

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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) 2.69 7.67 -28.15 3 3 1 34 288.459 2 ↓
Lo Low (pH 4.5-6) 2.69 8.31 -76.12 4 3 2 35 289.467 2 ↓

Analogs

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Popular Name: (2S,3R)-1-tert-butyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3R)-1-tert-butyl-2-(1-methyl…

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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) 2.69 7.46 -28.45 3 3 1 34 288.459 2 ↓
Lo Low (pH 4.5-6) 2.69 8.1 -78.05 4 3 2 35 289.467 2 ↓

Analogs

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Popular Name: (2S,3S)-1-isobutyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3S)-1-isobutyl-2-(1-methyl-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) 2.63 7.25 -37.19 3 3 1 34 288.459 3 ↓
Lo Low (pH 4.5-6) 2.63 8.64 -30.1 3 3 1 34 288.459 3 ↓

Analogs

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Popular Name: (2S,3R)-1-isobutyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3R)-1-isobutyl-2-(1-methyl-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) 2.63 7.07 -45.2 3 3 1 34 288.459 3 ↓
Lo Low (pH 4.5-6) 2.63 8.35 -30.79 3 3 1 34 288.459 3 ↓

Analogs

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Popular Name: (2R,3R)-1-(2-methoxyethyl)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2R,3R)-1-(2-methoxyethyl)-2-(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) 1.49 4.92 -37.22 3 4 1 43 290.431 4 ↓
Lo Low (pH 4.5-6) 1.49 5.53 -91.37 4 4 2 45 291.439 4 ↓

Analogs

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Popular Name: (2S,3R)-1-(2-methoxyethyl)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-3-amine (2S,3R)-1-(2-methoxyethyl)-2-(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) 1.49 4.45 -46.44 3 4 1 43 290.431 4 ↓
Lo Low (pH 4.5-6) 1.49 5.06 -90.68 4 4 2 45 291.439 4 ↓

Parameters Provided:

ring.id = 532156
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 = 532156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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