UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6R)-3-(butylthio)-6-[(E)-1-methyl-2-phenyl-vinyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazep (6R)-3-(butylthio)-6-[(E)-1-meth…

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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) 6.45 -3.32 -8.08 1 5 0 59 404.539 6 ↓

Analogs

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Popular Name: (6S)-3-(butylthio)-6-[(E)-1-methyl-2-phenyl-vinyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazep (6S)-3-(butylthio)-6-[(E)-1-meth…

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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) 6.45 -3.39 -8.59 1 5 0 59 404.539 6 ↓

Analogs

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Popular Name: 4-{2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]vinyl}phenyl methyl ether 4-{2-[3-(butylsulfanyl)-6,7-dihy…

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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) 5.96 -3.42 -9.97 1 6 0 69 420.538 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]vinyl}phenyl methyl ether 4-{2-[3-(butylsulfanyl)-6,7-dihy…

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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) 5.96 -3.42 -9.94 1 6 0 69 420.538 7 ↓

Analogs

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Popular Name: (6R)-10-bromo-3-(ethylthio)-6-[(E)-1-methyl-2-phenyl-vinyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]b (6R)-10-bromo-3-(ethylthio)-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) 6.17 -4.29 -7.91 1 5 0 59 455.381 4 ↓

Analogs

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Popular Name: (6S)-10-bromo-3-(ethylthio)-6-[(E)-1-methyl-2-phenyl-vinyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]b (6S)-10-bromo-3-(ethylthio)-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) 6.17 -4.36 -8.54 1 5 0 59 455.381 4 ↓

Analogs

1184882
1184882

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Popular Name: (6R)-10-bromo-3-(ethylthio)-6-[(E)-2-(4-methoxyphenyl)vinyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1] (6R)-10-bromo-3-(ethylthio)-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) 5.68 6.83 -9.85 1 6 0 69 471.38 5 ↓

Analogs

1184882
1184882

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-10-bromo-3-(ethylthio)-6-[(E)-2-(4-methoxyphenyl)vinyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1] (6S)-10-bromo-3-(ethylthio)-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) 5.68 6.83 -9.87 1 6 0 69 471.38 5 ↓

Parameters Provided:

ring.id = 230328
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 = 230328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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