UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (11bR)-N-(2,5-dimethoxyphenyl)-9-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquinoline-2- (11bR)-N-(2,5-dimethoxyphenyl)-9…

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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) 2.85 9.24 -15.44 1 6 0 54 411.527 5 ↓

Analogs

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Popular Name: (11bS)-N-(2,5-dimethoxyphenyl)-9-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquinoline-2- (11bS)-N-(2,5-dimethoxyphenyl)-9…

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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) 2.85 9.37 -15.04 1 6 0 54 411.527 5 ↓

Analogs

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Popular Name: ethyl 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) 3.07 11.66 -16 1 6 0 62 427.501 6 ↓

Analogs

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Popular Name: ethyl 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) 3.07 11.64 -18.39 1 6 0 62 427.501 6 ↓

Analogs

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Popular Name: (11bR)-10-chloro-N-[4-(difluoromethoxy)phenyl]-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquino (11bR)-10-chloro-N-[4-(difluorom…

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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) 3.65 10.06 -16.07 1 5 0 45 437.899 5 ↓

Analogs

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Popular Name: (11bS)-10-chloro-N-[4-(difluoromethoxy)phenyl]-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquino (11bS)-10-chloro-N-[4-(difluorom…

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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) 3.65 10.1 -15.74 1 5 0 45 437.899 5 ↓

Analogs

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Popular Name: (11bR)-9-methyl-4-oxo-N-(2,3,5,6-tetrafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquinol (11bR)-9-methyl-4-oxo-N-(2,3,5,6…

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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) 3.24 10.46 -10.93 1 4 0 36 423.435 3 ↓

Analogs

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Popular Name: (11bS)-9-methyl-4-oxo-N-(2,3,5,6-tetrafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquinol (11bS)-9-methyl-4-oxo-N-(2,3,5,6…

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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) 3.24 10.57 -10.87 1 4 0 36 423.435 3 ↓

Parameters Provided:

ring.id = 97075
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 = 97075 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=97075&filter.purchasability=annotated

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