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Analogs

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Popular Name: (1R,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cycloheptanecarbonitrile (1R,2R)-2-([1,2,4]triazolo[4,3-a…

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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) 3.74 9.66 -15.01 0 4 0 54 272.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cycloheptanecarbonitrile (1R,2S)-2-([1,2,4]triazolo[4,3-a…

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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) 3.74 9.98 -13.88 0 4 0 54 272.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cycloheptanecarbonitrile (1S,2R)-2-([1,2,4]triazolo[4,3-a…

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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) 3.74 9.98 -13.88 0 4 0 54 272.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cycloheptanecarbonitrile (1S,2S)-2-([1,2,4]triazolo[4,3-a…

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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) 3.74 9.69 -15.15 0 4 0 54 272.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cycloheptyl]methanamine [(1R,2R)-2-([1,2,4]triazolo[4,3-…

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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) 2.76 7.54 -60.14 3 4 1 58 277.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cycloheptyl]methanamine [(1R,2S)-2-([1,2,4]triazolo[4,3-…

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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) 2.76 7.62 -59.7 3 4 1 58 277.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cycloheptyl]methanamine [(1S,2R)-2-([1,2,4]triazolo[4,3-…

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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) 2.76 7.62 -59.69 3 4 1 58 277.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cycloheptyl]methanamine [(1S,2S)-2-([1,2,4]triazolo[4,3-…

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Activity (Go SEA)

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) 2.76 7.54 -60.13 3 4 1 58 277.417 3 ↓

Parameters Provided:

ring.id = 214178
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 = 214178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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