UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,5S,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5S,6S)-6-[1-methyl-1-[(4-nit…

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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) -0.84 8.86 -68.05 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.76 -149.48 0 11 -2 165 404.331 8 ↓

Analogs

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Popular Name: (2R,5S,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5S,6R)-6-[1-methyl-1-[(4-nit…

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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) -0.84 7.8 -61.83 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.74 -139.67 0 11 -2 165 404.331 8 ↓

Analogs

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Popular Name: (2R,5R,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5R,6S)-6-[1-methyl-1-[(4-nit…

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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) -0.84 7.63 -69.24 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.89 -146.85 0 11 -2 165 404.331 8 ↓

Analogs

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Popular Name: (2R,5R,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5R,6R)-6-[1-methyl-1-[(4-nit…

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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) -0.84 7.39 -67.8 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.78 -149.55 0 11 -2 165 404.331 8 ↓

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 13.36 -26.65 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.43 -51.82 0 14 -1 197 540.461 12 ↓

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 12.62 -24.41 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.39 -46.64 0 14 -1 197 540.461 12 ↓

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 12.47 -28.42 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.55 -51.4 0 14 -1 197 540.461 12 ↓

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 12.23 -24.98 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.42 -51.89 0 14 -1 197 540.461 12 ↓

Analogs

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Popular Name: (2R,5S,6S)-6-(1-methoxy-1-methyl-ethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic (2R,5S,6S)-6-(1-methoxy-1-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) -2.25 3.18 -67.12 0 6 -1 87 240.235 3 ↓
Hi High (pH 8-9.5) 0.35 2.13 -152.26 0 6 -2 93 239.227 3 ↓

Analogs

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Popular Name: (2R,5S,6R)-6-(1-methoxy-1-methyl-ethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic (2R,5S,6R)-6-(1-methoxy-1-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) -2.25 1.55 -58.43 0 6 -1 87 240.235 3 ↓
Hi High (pH 8-9.5) 0.35 1.48 -139.26 0 6 -2 93 239.227 3 ↓

Analogs

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Popular Name: (2R,5R,6S)-6-(1-methoxy-1-methyl-ethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic (2R,5R,6S)-6-(1-methoxy-1-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) -2.25 1.48 -65.15 0 6 -1 87 240.235 3 ↓
Hi High (pH 8-9.5) 0.35 1.73 -146.9 0 6 -2 93 239.227 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6R)-6-(1-methoxy-1-methyl-ethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic (2R,5R,6R)-6-(1-methoxy-1-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) -2.25 1.82 -64.42 0 6 -1 87 240.235 3 ↓
Hi High (pH 8-9.5) 0.35 2.15 -152.33 0 6 -2 93 239.227 3 ↓

Analogs

39372639
39372639

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Popular Name: 4-Nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-Nitrobenzyl 6-(1-hydroxyethyl)…

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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) 0.32 3.97 -19.18 1 9 0 130 348.311 6 ↓
Hi High (pH 8-9.5) 1.46 3.73 -45.06 1 9 -1 136 347.303 6 ↓

Parameters Provided:

ring.id = 195004
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 = 195004 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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