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Analogs

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Popular Name: (3aS,7aR)-2-[[4-(2-aminoethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[[4-(2-aminoethyl)ph…

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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) 1.38 6.66 -48.98 3 4 1 65 287.383 4 ↓

Analogs

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Popular Name: (3aS,7aR)-2-[(3-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(3-aminophenyl)meth…

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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) 1.45 5.71 -6.9 2 4 0 63 258.321 2 ↓

Analogs

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Popular Name: (3aS,7aR)-2-[(1S)-2-hydroxy-1-phenyl-ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(1S)-2-hydroxy-1-ph…

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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) 1.95 6.91 -9.33 1 4 0 58 273.332 3 ↓

Analogs

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Popular Name: (3aS,7aR)-2-[(1R)-2-hydroxy-1-phenyl-ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(1R)-2-hydroxy-1-ph…

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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) 1.95 6.97 -9.58 1 4 0 58 273.332 3 ↓

Analogs

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Popular Name: (3aS,7aR)-2-[(1S)-1-(4-aminophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(1S)-1-(4-aminophen…

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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) 2.03 6.55 -7.83 2 4 0 63 272.348 2 ↓

Analogs

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Popular Name: (3aS,7aR)-2-[(1R)-1-(4-aminophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(1R)-1-(4-aminophen…

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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) 2.03 6.61 -7.86 2 4 0 63 272.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[(1S)-1-(3-aminophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(1S)-1-(3-aminophen…

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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) 2.01 6.54 -7.92 2 4 0 63 272.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[(1R)-1-(3-aminophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(1R)-1-(3-aminophen…

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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) 2.01 6.61 -7.97 2 4 0 63 272.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[(1S)-1-(2-aminophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(1S)-1-(2-aminophen…

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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) 2.39 6.28 -5.67 2 4 0 63 272.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[(1R)-1-(2-aminophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(1R)-1-(2-aminophen…

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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) 2.39 6.19 -6.03 2 4 0 63 272.348 2 ↓

Analogs

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Popular Name: 3-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzoic 3-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6…

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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) 2.29 8.4 -56.23 0 5 -1 78 286.307 3 ↓

Analogs

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Popular Name: (3aS,7aR)-2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[(4-bromophenyl)meth…

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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) 3.21 8.47 -5.33 0 3 0 37 322.202 2 ↓

Parameters Provided:

ring.id = 32943
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 = 32943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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