UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3947592
3947592
3947593
3947593
12153228
12153228
12153229
12153229
33830103
33830103

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Popular Name: CARYOPHYLLENE OXIDE CARYOPHYLLENE OXIDE

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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) 4.14 6.8 -3.04 0 1 0 13 220.356 0 ↓

Analogs

3947592
3947592
3947593
3947593
12153228
12153228
12153229
12153229
33830103
33830103

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Popular Name: Caryophyllene alpha-oxide Caryophyllene alpha-oxide

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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) 4.14 8.14 -2.8 0 1 0 13 220.356 0 ↓

Analogs

34960753
34960753

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Popular Name: (E)-1-[dimethyl(methylene)BLAHyl]-4-hydroxy-4-methyl-pent-2-en-1-one (E)-1-[dimethyl(methylene)BLAHyl…

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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) 3.46 6.29 -8.83 1 3 0 50 318.457 3 ↓

Parameters Provided:

ring.id = 230646
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 = 230646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=230646&filter.purchasability=annotated

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