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Analogs

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Popular Name: (4R,5R)-4-amino-5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(6-bromo-3,4-d…

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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) 0.95 4.11 -58.99 3 5 1 66 342.213 1 ↓
Hi High (pH 8-9.5) 0.95 3.83 -10.33 2 5 0 65 341.205 1 ↓

Analogs

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Popular Name: (4R,5S)-4-amino-5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(6-bromo-3,4-d…

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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) 0.95 3.87 -67.6 3 5 1 66 342.213 1 ↓
Hi High (pH 8-9.5) 0.95 3.59 -10.43 2 5 0 65 341.205 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(6-bromo-3,4-d…

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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) 0.95 3.97 -63.42 3 5 1 66 342.213 1 ↓
Hi High (pH 8-9.5) 0.95 3.68 -11.58 2 5 0 65 341.205 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(6-bromo-3,4-d…

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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) 0.95 4.12 -57.93 3 5 1 66 342.213 1 ↓
Hi High (pH 8-9.5) 0.95 3.87 -12.13 2 5 0 65 341.205 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(3,4-dihydro-2…

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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) 0.02 3.47 -60.22 3 5 1 66 263.317 1 ↓
Hi High (pH 8-9.5) 0.02 3.18 -10.11 2 5 0 65 262.309 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(3,4-dihydro-2…

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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) 0.02 3.21 -61.82 3 5 1 66 263.317 1 ↓
Hi High (pH 8-9.5) 0.02 2.92 -10.12 2 5 0 65 262.309 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(3,4-dihydro-2…

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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) 0.02 3.32 -62.4 3 5 1 66 263.317 1 ↓
Hi High (pH 8-9.5) 0.02 3.03 -11.32 2 5 0 65 262.309 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(3,4-dihydro-2…

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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) 0.02 3.46 -53.58 3 5 1 66 263.317 1 ↓
Hi High (pH 8-9.5) 0.02 3.2 -10.69 2 5 0 65 262.309 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(6-chloro-3,4-…

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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) 0.82 4.01 -59.12 3 5 1 66 297.762 1 ↓
Hi High (pH 8-9.5) 0.82 3.73 -10.53 2 5 0 65 296.754 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(6-chloro-3,4-…

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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) 0.82 3.77 -67.81 3 5 1 66 297.762 1 ↓
Hi High (pH 8-9.5) 0.82 3.49 -10.55 2 5 0 65 296.754 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(6-chloro-3,4-…

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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) 0.82 3.87 -63.57 3 5 1 66 297.762 1 ↓
Hi High (pH 8-9.5) 0.82 3.58 -11.7 2 5 0 65 296.754 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(6-chloro-3,4-…

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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) 0.82 4.02 -58.26 3 5 1 66 297.762 1 ↓
Hi High (pH 8-9.5) 0.82 3.76 -12.36 2 5 0 65 296.754 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(6-bromo-3,4-d…

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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) 1.33 5.11 -59.12 3 5 1 66 356.24 2 ↓
Hi High (pH 8-9.5) 1.33 4.82 -10.33 2 5 0 65 355.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(6-bromo-3,4-d…

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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) 1.33 4.72 -66.87 3 5 1 66 356.24 2 ↓
Hi High (pH 8-9.5) 1.33 4.44 -10.25 2 5 0 65 355.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(6-bromo-3,4-d…

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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) 1.33 4.97 -63.55 3 5 1 66 356.24 2 ↓
Hi High (pH 8-9.5) 1.33 4.68 -11.59 2 5 0 65 355.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(6-bromo-3,4-d…

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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) 1.33 5.07 -58.05 3 5 1 66 356.24 2 ↓
Hi High (pH 8-9.5) 1.33 4.81 -11.89 2 5 0 65 355.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(3,4-dihydro-2…

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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) 0.40 4.47 -60.28 3 5 1 66 277.344 2 ↓
Hi High (pH 8-9.5) 0.40 4.18 -9.96 2 5 0 65 276.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(3,4-dihydro-2…

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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) 0.40 4.07 -61.27 3 5 1 66 277.344 2 ↓
Hi High (pH 8-9.5) 0.40 3.78 -10 2 5 0 65 276.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(3,4-dihydro-2…

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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) 0.40 4.32 -62.43 3 5 1 66 277.344 2 ↓
Hi High (pH 8-9.5) 0.40 4.02 -11.25 2 5 0 65 276.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(3,4-dihydro-2…

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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) 0.40 4.42 -53.51 3 5 1 66 277.344 2 ↓
Hi High (pH 8-9.5) 0.40 4.17 -10.54 2 5 0 65 276.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(6-chloro-3,4-…

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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) 1.20 5.01 -59.33 3 5 1 66 311.789 2 ↓
Hi High (pH 8-9.5) 1.20 4.72 -10.47 2 5 0 65 310.781 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(6-chloro-3,4-…

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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) 1.20 4.61 -67.05 3 5 1 66 311.789 2 ↓
Hi High (pH 8-9.5) 1.20 4.33 -10.41 2 5 0 65 310.781 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(6-chloro-3,4-…

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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) 1.20 4.87 -63.7 3 5 1 66 311.789 2 ↓
Hi High (pH 8-9.5) 1.20 4.57 -11.77 2 5 0 65 310.781 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-ethyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(6-chloro-3,4-…

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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) 1.20 4.96 -58.36 3 5 1 66 311.789 2 ↓
Hi High (pH 8-9.5) 1.20 4.71 -12.13 2 5 0 65 310.781 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(3,4-dihydro-2…

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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) 0.90 5.21 -60.53 3 5 1 66 291.371 3 ↓
Hi High (pH 8-9.5) 0.90 4.93 -9.8 2 5 0 65 290.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(3,4-dihydro-2…

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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) 0.90 4.82 -61.54 3 5 1 66 291.371 3 ↓
Hi High (pH 8-9.5) 0.90 4.53 -9.94 2 5 0 65 290.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(3,4-dihydro-2…

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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) 0.90 5.06 -62.95 3 5 1 66 291.371 3 ↓
Hi High (pH 8-9.5) 0.90 4.77 -11.16 2 5 0 65 290.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(3,4-dihydro-2…

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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) 0.90 5.17 -53.67 3 5 1 66 291.371 3 ↓
Hi High (pH 8-9.5) 0.90 4.91 -10.48 2 5 0 65 290.363 3 ↓

Analogs

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Popular Name: (4R,5R)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isopropyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(3,4-dihydro-2…

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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) 0.69 5 -59.88 3 5 1 66 291.371 2 ↓
Hi High (pH 8-9.5) 0.69 4.72 -9.36 2 5 0 65 290.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isopropyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(3,4-dihydro-2…

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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) 0.69 4.53 -61.2 3 5 1 66 291.371 2 ↓
Hi High (pH 8-9.5) 0.69 4.53 -8.98 2 5 0 65 290.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isopropyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(3,4-dihydro-2…

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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) 0.69 4.85 -62.47 3 5 1 66 291.371 2 ↓
Hi High (pH 8-9.5) 0.69 4.57 -10.64 2 5 0 65 290.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-isopropyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(3,4-dihydro-2…

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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) 0.69 4.98 -55.85 3 5 1 66 291.371 2 ↓
Hi High (pH 8-9.5) 0.69 4.51 -9.96 2 5 0 65 290.363 2 ↓

Parameters Provided:

ring.id = 176039
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 = 176039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=176039&filter.purchasability=annotated

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