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Analogs

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Popular Name: (3R)-1-(4-chloro-1,2,5-thiadiazol-3-yl)-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-(4-chloro-1,2,5-thiadiazo…

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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) 1.71 4.27 -40.25 1 4 1 33 233.748 2 ↓
Mid Mid (pH 6-8) 1.71 1.87 -3.3 0 4 0 32 232.74 2 ↓

Analogs

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Popular Name: (3S)-1-(4-chloro-1,2,5-thiadiazol-3-yl)-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-(4-chloro-1,2,5-thiadiazo…

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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) 1.71 4.3 -40.94 1 4 1 33 233.748 2 ↓
Mid Mid (pH 6-8) 1.71 1.89 -3.32 0 4 0 32 232.74 2 ↓

Analogs

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Popular Name: (3R)-1-(4-chloro-1,2,5-thiadiazol-3-yl)-N,N-diethyl-pyrrolidin-3-amine (3R)-1-(4-chloro-1,2,5-thiadiazo…

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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) 2.46 5.3 -38.03 1 4 1 33 261.802 4 ↓
Mid Mid (pH 6-8) 2.46 3.12 -2.96 0 4 0 32 260.794 4 ↓

Analogs

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Popular Name: (3S)-1-(4-chloro-1,2,5-thiadiazol-3-yl)-N,N-diethyl-pyrrolidin-3-amine (3S)-1-(4-chloro-1,2,5-thiadiazo…

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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) 2.46 5.34 -38.4 1 4 1 33 261.802 4 ↓
Mid Mid (pH 6-8) 2.46 3.25 -2.84 0 4 0 32 260.794 4 ↓

Analogs

42435214
42435214

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Popular Name: [(2R)-1-(4-chloro-1,2,5-thiadiazol-3-yl)pyrrolidin-2-yl]methanol [(2R)-1-(4-chloro-1,2,5-thiadiaz…

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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) 1.32 1.2 -5.91 1 4 0 49 219.697 2 ↓

Analogs

42435213
42435213

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Popular Name: [(2S)-1-(4-chloro-1,2,5-thiadiazol-3-yl)pyrrolidin-2-yl]methanol [(2S)-1-(4-chloro-1,2,5-thiadiaz…

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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) 1.32 1.18 -5.93 1 4 0 49 219.697 2 ↓

Parameters Provided:

ring.id = 327054
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 = 327054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=327054&filter.purchasability=annotated

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