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Analogs

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Popular Name: (7Z)-3-[2-(4-fluorophenyl)ethyl]-9-methyl-7-(3-pyridylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxaz (7Z)-3-[2-(4-fluorophenyl)ethyl]…

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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) 3.96 9.44 -11.13 0 5 0 56 416.452 4 ↓
Lo Low (pH 4.5-6) 3.96 12.32 -59.56 1 5 1 57 417.46 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-7-(3-pyridylmethylene)-2,4-dihydrofuro[3,2-g][1,3]ben (7Z)-3-[2-(3,4-dimethoxyphenyl)e…

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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) 3.44 8.57 -14.14 0 7 0 74 458.514 6 ↓
Mid Mid (pH 6-8) 3.44 11.45 -61.42 1 7 1 75 459.522 6 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-methoxyphenyl)ethyl]-9-methyl-7-(3-pyridylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxa (7Z)-3-[2-(4-methoxyphenyl)ethyl…

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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) 3.85 8.67 -11.32 0 6 0 65 428.488 5 ↓
Mid Mid (pH 6-8) 3.85 11.55 -56.89 1 6 1 66 429.496 5 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-chlorophenyl)ethyl]-9-methyl-7-(3-pyridylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxaz (7Z)-3-[2-(4-chlorophenyl)ethyl]…

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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) 4.47 9.89 -10.38 0 5 0 56 432.907 4 ↓
Lo Low (pH 4.5-6) 4.47 12.77 -58.25 1 5 1 57 433.915 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-7-(3-pyridylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benz (7Z)-3-[2-(2,4-dichlorophenyl)et…

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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) 5.08 10.29 -10.77 0 5 0 56 467.352 4 ↓
Lo Low (pH 4.5-6) 5.08 13.18 -55.95 1 5 1 57 468.36 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(2-chlorophenyl)ethyl]-9-methyl-7-(3-pyridylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxaz (7Z)-3-[2-(2-chlorophenyl)ethyl]…

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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) 4.42 9.78 -10.4 0 5 0 56 432.907 4 ↓
Lo Low (pH 4.5-6) 4.42 12.67 -51.73 1 5 1 57 433.915 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[2-(2-methoxyphenyl)ethyl]-9-methyl-7-(3-pyridylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxa (7Z)-3-[2-(2-methoxyphenyl)ethyl…

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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) 3.80 8.73 -10.88 0 6 0 65 428.488 5 ↓
Lo Low (pH 4.5-6) 3.80 11.62 -50.97 1 6 1 66 429.496 5 ↓

Parameters Provided:

ring.id = 550620
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 = 550620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=550620&filter.purchasability=annotated

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