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Analogs

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Popular Name: (R)-(5-bromo-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (R)-(5-bromo-2-thienyl)-(5,6,7,8…

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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) 5.31 7.97 -3.17 2 1 0 26 342.327 2 ↓
Mid Mid (pH 6-8) 5.31 8.31 -43.32 3 1 1 28 343.335 2 ↓

Analogs

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Popular Name: (S)-(5-bromo-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (S)-(5-bromo-2-thienyl)-(5,6,7,8…

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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) 5.31 7.97 -3.32 2 1 0 26 342.327 2 ↓
Mid Mid (pH 6-8) 5.31 8.31 -43.46 3 1 1 28 343.335 2 ↓

Analogs

35497976
35497976

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Popular Name: (1R)-1-(5-chloro-2-thienyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (1R)-1-(5-chloro-2-thienyl)-N-me…

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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) 5.56 9.95 -37.72 2 1 1 17 312.911 3 ↓
Mid Mid (pH 6-8) 5.56 8.62 -3.29 1 1 0 12 311.903 3 ↓

Analogs

35497974
35497974

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Popular Name: (1S)-1-(5-chloro-2-thienyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (1S)-1-(5-chloro-2-thienyl)-N-me…

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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) 5.56 9.96 -37.8 2 1 1 17 312.911 3 ↓
Mid Mid (pH 6-8) 5.56 8.63 -3.14 1 1 0 12 311.903 3 ↓

Parameters Provided:

ring.id = 12838
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 = 12838 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12838&filter.purchasability=annotated

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