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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aS,5aR,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aS,5aR,9aS,9bS)-3a-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) 2.93 8.89 -12.17 0 3 0 51 300.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aS,5aR,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aS,5aR,9aS,9bR)-3a-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) 2.93 8.59 -12.49 0 3 0 51 300.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aR,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aR,9aS,9bS)-3a-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) 2.93 8.73 -12.36 0 3 0 51 300.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aR,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aR,9aS,9bR)-3a-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) 2.93 8.75 -12.27 0 3 0 51 300.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aS,9bS)-3a-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) 2.93 8.99 -14.5 0 3 0 51 300.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aS,9bR)-3a-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) 2.93 9.04 -13.79 0 3 0 51 300.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aR,5aS,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aR,5aS,9aS,9bS)-3a-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) 2.93 9.36 -15.02 0 3 0 51 300.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aR,5aS,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aR,5aS,9aS,9bR)-3a-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) 2.93 9.24 -15.2 0 3 0 51 300.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aS,9bS)-3a-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) 2.35 9.89 -52.57 0 4 -1 74 315.389 2 ↓
Lo Low (pH 4.5-6) 2.35 7.83 -11.78 1 4 0 71 316.397 2 ↓
Lo Low (pH 4.5-6) 2.35 7.85 -15.62 1 4 0 71 316.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aS,9bR)-3a-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) 2.35 9.93 -51.74 0 4 -1 74 315.389 2 ↓
Lo Low (pH 4.5-6) 2.35 7.91 -11.29 1 4 0 71 316.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aR,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aR,9bS)-3a-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) 2.35 9.82 -52.8 0 4 -1 74 315.389 2 ↓
Lo Low (pH 4.5-6) 2.35 7.77 -11.44 1 4 0 71 316.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aR,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aR,9bR)-3a-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) 2.35 9.46 -58.69 0 4 -1 74 315.389 2 ↓
Lo Low (pH 4.5-6) 2.35 7.57 -12.66 1 4 0 71 316.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aS,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aS,9aS,9bS)-3a-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) 2.35 10.05 -61.75 0 4 -1 74 315.389 2 ↓
Lo Low (pH 4.5-6) 2.35 8.01 -17.13 1 4 0 71 316.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aS,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aS,9aS,9bR)-3a-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) 2.35 9.99 -60.78 0 4 -1 74 315.389 2 ↓
Lo Low (pH 4.5-6) 2.35 7.97 -16.46 1 4 0 71 316.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aR,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aR,9aS,9bS)-3a-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) 2.35 9.39 -69.08 0 4 -1 74 315.389 2 ↓
Lo Low (pH 4.5-6) 2.35 7.58 -16.14 1 4 0 71 316.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aR,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aR,9aS,9bR)-3a-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) 2.35 9.65 -60.3 0 4 -1 74 315.389 2 ↓
Lo Low (pH 4.5-6) 2.35 7.6 -16.01 1 4 0 71 316.397 2 ↓

Parameters Provided:

ring.id = 38814
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 = 38814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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