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Analogs

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Popular Name: (4R,7S,8R,10aR)-7-(3-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8R,10aR)-7-(3-bromophenyl…

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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) 3.75 10.81 -42.83 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.75 9.33 -8.87 1 7 0 90 488.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-7-(3-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8S,10aR)-7-(3-bromophenyl…

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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) 3.75 10.87 -43.67 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.75 9.03 -9.05 1 7 0 90 488.382 4 ↓

Analogs

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Popular Name: (4R,7S,8R,10aS)-7-(3-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8R,10aS)-7-(3-bromophenyl…

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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) 3.75 11.76 -40.97 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.75 9.44 -9.74 1 7 0 90 488.382 4 ↓

Analogs

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Popular Name: (4R,7S,8R,10aR)-7-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8R,10aR)-7-(4-bromophenyl…

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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) 4.51 10.62 -40.39 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.51 9.14 -8.06 1 4 0 44 477.83 3 ↓

Analogs

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Popular Name: (4R,7S,8S,10aR)-7-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8S,10aR)-7-(4-bromophenyl…

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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) 4.51 10.67 -40.68 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.51 8.84 -8.2 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aS)-7-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8R,10aS)-7-(4-bromophenyl…

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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) 4.51 11.57 -38.72 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.51 9.26 -8.82 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aR)-7-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8R,10aR)-7-(3-bromophenyl…

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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) 4.49 10.61 -38.89 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.49 9.13 -7.51 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-7-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8S,10aR)-7-(3-bromophenyl…

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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) 4.49 10.67 -39.54 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.49 8.84 -7.69 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aS)-7-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8R,10aS)-7-(3-bromophenyl…

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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) 4.49 11.57 -37.76 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.49 9.25 -9.35 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aS)-7-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8S,10aS)-7-(3-bromophenyl…

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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) 4.49 11.68 -37.04 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.49 9.73 -8.48 1 4 0 44 477.83 3 ↓

Analogs

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Popular Name: (4R,7S,8R,10aR)-2-benzyl-7-(4-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8R,10aR)-2-benzyl-7-(4-br…

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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) 3.84 10.1 -38.64 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.84 8.62 -8.26 1 4 0 44 443.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-2-benzyl-7-(4-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8S,10aR)-2-benzyl-7-(4-br…

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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) 3.84 10.15 -38.79 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.84 8.32 -8.33 1 4 0 44 443.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aS)-2-benzyl-7-(4-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8S,10aS)-2-benzyl-7-(4-br…

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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) 3.84 11.17 -36.52 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.84 9.21 -8.77 1 4 0 44 443.385 3 ↓

Analogs

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Popular Name: (4R,7S,8R,10aR)-7-(4-bromophenyl)-2-(cyclohexylmethyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahyd (4R,7S,8R,10aR)-7-(4-bromophenyl…

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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) 4.73 10.26 -37.55 2 4 1 45 450.441 3 ↓
Hi High (pH 8-9.5) 4.73 8.79 -6.94 1 4 0 44 449.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-7-(4-bromophenyl)-2-(cyclohexylmethyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahyd (4R,7S,8S,10aR)-7-(4-bromophenyl…

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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) 4.73 10.31 -37.82 2 4 1 45 450.441 3 ↓
Hi High (pH 8-9.5) 4.73 8.48 -7.24 1 4 0 44 449.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aS)-7-(4-bromophenyl)-2-(cyclohexylmethyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahyd (4R,7S,8R,10aS)-7-(4-bromophenyl…

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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) 4.73 11.27 -38.37 2 4 1 45 450.441 3 ↓
Hi High (pH 8-9.5) 4.73 8.96 -7.27 1 4 0 44 449.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aS)-7-(4-bromophenyl)-2-(cyclohexylmethyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahyd (4R,7S,8S,10aS)-7-(4-bromophenyl…

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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) 4.73 11.38 -37.69 2 4 1 45 450.441 3 ↓
Hi High (pH 8-9.5) 4.73 9.44 -7.06 1 4 0 44 449.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aR)-2-benzyl-7-(3-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8R,10aR)-2-benzyl-7-(3-br…

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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) 3.81 10.09 -37.11 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.81 8.61 -7.66 1 4 0 44 443.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-2-benzyl-7-(3-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8S,10aR)-2-benzyl-7-(3-br…

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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) 3.81 10.15 -37.58 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.81 8.31 -7.83 1 4 0 44 443.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aS)-2-benzyl-7-(3-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8R,10aS)-2-benzyl-7-(3-br…

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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) 3.81 11.05 -36.44 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.81 8.73 -9.45 1 4 0 44 443.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aR)-7-(4-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8R,10aR)-7-(4-bromophenyl…

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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) 3.77 10.82 -44.07 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.77 9.34 -9.27 1 7 0 90 488.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-7-(4-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8S,10aR)-7-(4-bromophenyl…

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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) 3.77 10.87 -44.55 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.77 9.03 -9.44 1 7 0 90 488.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aS)-7-(4-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8R,10aS)-7-(4-bromophenyl…

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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) 3.77 11.77 -42.26 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.77 9.45 -9.01 1 7 0 90 488.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aS)-7-(4-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8S,10aS)-7-(4-bromophenyl…

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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) 3.77 11.89 -41.34 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.77 9.93 -8.86 1 7 0 90 488.382 4 ↓

Parameters Provided:

ring.id = 471620
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 = 471620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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