UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 1.12 2.28 -45.03 4 7 1 92 334.396 4 ↓
Hi High (pH 8-9.5) 1.12 0.06 -11.57 3 7 0 91 333.388 4 ↓
Hi High (pH 8-9.5) 1.12 3.29 -62.73 3 7 0 95 333.388 4 ↓

Analogs

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Popular Name: 9-[(3-allyl-4-allyloxy-phenyl)methyl]-5-methyl-2,5,9-triazaspiro[5.5]undecan-1-one 9-[(3-allyl-4-allyloxy-phenyl)me…

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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) 2.65 7.25 -35.42 2 5 1 46 370.517 7 ↓
Hi High (pH 8-9.5) 2.65 5 -7.53 1 5 0 45 369.509 7 ↓

Analogs

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Popular Name: 9-[(3,5-dichloro-2-hydroxy-phenyl)methyl]-5-methyl-2,5,9-triazaspiro[5.5]undecan-1-one 9-[(3,5-dichloro-2-hydroxy-pheny…

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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) 2.19 2.71 -35.65 3 5 1 57 359.277 2 ↓
Hi High (pH 8-9.5) 2.19 1.19 -41.14 1 5 -1 59 357.261 2 ↓
Mid Mid (pH 6-8) 2.19 0.45 -7.22 2 5 0 56 358.269 2 ↓

Analogs

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Popular Name: 3-[(2-allyloxy-5-chloro-phenyl)methyl]-3,7,10-triazaspiro[5.5]undecan-11-one 3-[(2-allyloxy-5-chloro-phenyl)m…

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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) 2.26 5.19 -32.6 3 5 1 55 350.87 5 ↓
Hi High (pH 8-9.5) 2.26 2.93 -7.98 2 5 0 54 349.862 5 ↓

Analogs

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Popular Name: 3-[(5-methyl-1-oxo-2,5,9-triazaspiro[5.5]undecan-9-yl)methyl]benzonitrile 3-[(5-methyl-1-oxo-2,5,9-triazas…

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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) 0.93 4.77 -41.35 2 5 1 61 299.398 2 ↓
Mid Mid (pH 6-8) 0.93 2.54 -8.5 1 5 0 59 298.39 2 ↓

Analogs

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Popular Name: 3-[[3-(dimethylaminomethyl)-4-hydroxy-phenyl]methyl]-3,7,10-triazaspiro[5.5]undecan-11-one 3-[[3-(dimethylaminomethyl)-4-hy…

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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) 0.67 2.96 -87.66 5 6 2 70 334.464 4 ↓
Hi High (pH 8-9.5) 0.67 3.58 -61.16 4 6 1 73 333.456 4 ↓
Hi High (pH 8-9.5) 0.67 0.34 -36.77 4 6 1 69 333.456 4 ↓

Analogs

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Popular Name: 3-[[3-chloro-4-[(1R)-1-methylpropoxy]phenyl]methyl]-3,7,10-triazaspiro[5.5]undecan-11-one 3-[[3-chloro-4-[(1R)-1-methylpro…

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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) 2.86 5.8 -37.47 3 5 1 55 366.913 5 ↓
Hi High (pH 8-9.5) 2.86 3.55 -7.7 2 5 0 54 365.905 5 ↓

Analogs

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Popular Name: 3-[[3-chloro-4-[(1S)-1-methylpropoxy]phenyl]methyl]-3,7,10-triazaspiro[5.5]undecan-11-one 3-[[3-chloro-4-[(1S)-1-methylpro…

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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) 2.86 5.8 -37.56 3 5 1 55 366.913 5 ↓
Hi High (pH 8-9.5) 2.86 3.56 -7.73 2 5 0 54 365.905 5 ↓

Analogs

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Popular Name: 3-[(4-allyloxy-3-chloro-5-methoxy-phenyl)methyl]-3,7,10-triazaspiro[5.5]undecan-11-one 3-[(4-allyloxy-3-chloro-5-methox…

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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) 2.05 4.97 -41.12 3 6 1 64 380.896 6 ↓
Hi High (pH 8-9.5) 2.05 2.73 -8.69 2 6 0 63 379.888 6 ↓

Parameters Provided:

ring.id = 523563
filter.purchasability = annotated
page.format = targets
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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 = 523563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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