UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-amine 6,7,8,9-tetrahydro-5H-cyclohepta…

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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) 1.91 3.47 -25.9 3 3 1 53 164.232 0 ↓
Mid Mid (pH 6-8) 1.91 3.35 -8.07 2 3 0 52 163.224 0 ↓
Mid Mid (pH 6-8) 1.91 3.5 -27.07 3 3 1 53 164.232 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-amine N-methyl-6,7,8,9-tetrahydro-5H-c…

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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) 2.28 4.38 -24.86 2 3 1 39 178.259 1 ↓
Mid Mid (pH 6-8) 2.28 4.25 -8.14 1 3 0 38 177.251 1 ↓
Mid Mid (pH 6-8) 2.28 4.42 -25.17 2 3 1 39 178.259 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-amine N-propyl-6,7,8,9-tetrahydro-5H-c…

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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) 3.16 5.96 -24.64 2 3 1 39 206.313 3 ↓
Mid Mid (pH 6-8) 3.16 5.83 -7.42 1 3 0 38 205.305 3 ↓
Mid Mid (pH 6-8) 3.16 5.99 -24.82 2 3 1 39 206.313 3 ↓

Parameters Provided:

ring.id = 370732
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 = 370732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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