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1842933
1842933

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Popular Name: INN INN

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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) 3.96 1.56 -33.37 1 2 1 13 262.417 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.73 10.36 -50.78 1 6 1 77 293.343 7 ↓
Hi High (pH 8-9.5) 2.73 8.11 -8.88 0 6 0 75 292.335 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.73 10.72 -49.92 1 6 1 77 293.343 7 ↓
Hi High (pH 8-9.5) 2.73 8.84 -10.95 0 6 0 75 292.335 7 ↓

Analogs

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Popular Name: [(3R)-1-[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(1S)-2-(2-methoxyphenyl…

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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) 1.79 3.83 -44.73 3 3 1 40 249.378 5 ↓
Mid Mid (pH 6-8) 1.79 5.81 -32.55 3 3 1 40 249.378 5 ↓

Analogs

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Popular Name: [(3R)-1-[(1R)-2-(2-methoxyphenyl)-1-methyl-ethyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(1R)-2-(2-methoxyphenyl…

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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) 1.79 4.84 -45.09 3 3 1 40 249.378 5 ↓
Mid Mid (pH 6-8) 1.79 5.67 -31.62 3 3 1 40 249.378 5 ↓

Analogs

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Popular Name: [(3R)-1-[(2R)-2-phenylpropyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(2R)-2-phenylpropyl]pyr…

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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 4.52 -42.87 3 2 1 31 219.352 4 ↓
Mid Mid (pH 6-8) 2.25 6.38 -32.95 3 2 1 30 219.352 4 ↓

Analogs

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Popular Name: [(3R)-1-[(2S)-2-phenylpropyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(2S)-2-phenylpropyl]pyr…

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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 4.53 -44.08 3 2 1 31 219.352 4 ↓
Mid Mid (pH 6-8) 2.25 6.44 -33.16 3 2 1 30 219.352 4 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-propan-2-amine (2R)-1-[(2R)-2-methylpyrrolidin-…

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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) 2.51 6.71 -30.29 3 2 1 30 219.352 3 ↓
Hi High (pH 8-9.5) 2.51 4.71 -1.59 2 2 0 29 218.344 3 ↓
Lo Low (pH 4.5-6) 2.51 6.78 -116.56 4 2 2 32 220.36 3 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-methylpyrrolidin-1-yl]-2-phenyl-propan-2-amine (2R)-1-[(2S)-2-methylpyrrolidin-…

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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) 2.51 7.01 -30.08 3 2 1 30 219.352 3 ↓
Hi High (pH 8-9.5) 2.51 5.16 -1.53 2 2 0 29 218.344 3 ↓
Lo Low (pH 4.5-6) 2.51 7.07 -116.97 4 2 2 32 220.36 3 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-ethylpyrrolidin-1-yl]-2-phenyl-propan-2-amine (2R)-1-[(2R)-2-ethylpyrrolidin-1…

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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) 3.05 7.43 -29.45 3 2 1 30 233.379 4 ↓
Hi High (pH 8-9.5) 3.05 5.9 -1.14 2 2 0 29 232.371 4 ↓
Lo Low (pH 4.5-6) 3.05 7.66 -112.76 4 2 2 32 234.387 4 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-ethylpyrrolidin-1-yl]-2-phenyl-propan-2-amine (2R)-1-[(2S)-2-ethylpyrrolidin-1…

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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) 3.05 7.74 -33.05 3 2 1 30 233.379 4 ↓
Hi High (pH 8-9.5) 3.05 6.15 -1.36 2 2 0 29 232.371 4 ↓
Lo Low (pH 4.5-6) 3.05 7.94 -117.36 4 2 2 32 234.387 4 ↓

Analogs

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Popular Name: (2R)-1-[(3R)-3-methylpyrrolidin-1-yl]-2-phenyl-propan-2-amine (2R)-1-[(3R)-3-methylpyrrolidin-…

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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) 2.66 7 -31.89 3 2 1 30 219.352 3 ↓
Hi High (pH 8-9.5) 2.66 4.82 -1.68 2 2 0 29 218.344 3 ↓
Lo Low (pH 4.5-6) 2.66 7.07 -119.44 4 2 2 32 220.36 3 ↓

Analogs

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Popular Name: (2R)-1-[(3S)-3-methylpyrrolidin-1-yl]-2-phenyl-propan-2-amine (2R)-1-[(3S)-3-methylpyrrolidin-…

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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) 2.66 7.01 -32.03 3 2 1 30 219.352 3 ↓
Hi High (pH 8-9.5) 2.66 4.87 -1.63 2 2 0 29 218.344 3 ↓
Lo Low (pH 4.5-6) 2.66 7.09 -119.98 4 2 2 32 220.36 3 ↓

Analogs

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Popular Name: (1S)-1-(4-butylphenyl)-2-pyrrolidin-1-yl-ethanamine (1S)-1-(4-butylphenyl)-2-pyrroli…

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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) 1.72 8.63 -30.6 3 2 1 30 247.406 6 ↓
Hi High (pH 8-9.5) 1.72 6.15 -1.78 2 2 0 29 246.398 6 ↓
Lo Low (pH 4.5-6) 1.72 9.02 -124.62 4 2 2 32 248.414 6 ↓

Analogs

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Popular Name: (1R)-1-(4-butylphenyl)-2-pyrrolidin-1-yl-ethanamine (1R)-1-(4-butylphenyl)-2-pyrroli…

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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) 1.72 8.37 -32.27 3 2 1 30 247.406 6 ↓
Hi High (pH 8-9.5) 1.72 6.4 -1.6 2 2 0 29 246.398 6 ↓
Lo Low (pH 4.5-6) 1.72 8.69 -117.86 4 2 2 32 248.414 6 ↓

Analogs

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Popular Name: (2R)-1-[2-(2-aminophenyl)ethyl]pyrrolidine-2-carboxamide (2R)-1-[2-(2-aminophenyl)ethyl]p…

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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) 1.26 3.18 -37.86 5 4 1 74 234.323 4 ↓
Hi High (pH 8-9.5) 1.26 1.11 -10.37 4 4 0 72 233.315 4 ↓

Analogs

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Popular Name: (2S)-1-[2-(2-aminophenyl)ethyl]pyrrolidine-2-carboxamide (2S)-1-[2-(2-aminophenyl)ethyl]p…

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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) 1.26 3.11 -36.83 5 4 1 74 234.323 4 ↓
Hi High (pH 8-9.5) 1.26 1.2 -8.95 4 4 0 72 233.315 4 ↓

Analogs

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Popular Name: (2S)-1-[2-(2-aminophenyl)ethyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[2-(2-aminophenyl)ethyl]-…

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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) 0.88 6.44 -36.6 3 4 1 51 262.377 4 ↓
Hi High (pH 8-9.5) 0.88 4.22 -9.13 2 4 0 50 261.369 4 ↓

Analogs

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Popular Name: (2R)-1-[2-(2-aminophenyl)ethyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[2-(2-aminophenyl)ethyl]-…

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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) 0.88 6.31 -37.06 3 4 1 51 262.377 4 ↓
Hi High (pH 8-9.5) 0.88 4.38 -11.03 2 4 0 50 261.369 4 ↓

Analogs

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Popular Name: 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]aniline 2-[2-[(2R)-2-methylpyrrolidin-1-…

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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) 2.31 7 -33.51 3 2 1 30 205.325 3 ↓

Analogs

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Popular Name: 2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]aniline 2-[2-[(2S)-2-methylpyrrolidin-1-…

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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) 2.31 6.95 -33.66 3 2 1 30 205.325 3 ↓

Analogs

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Popular Name: 2-[2-[(2R)-2-ethylpyrrolidin-1-yl]ethyl]aniline 2-[2-[(2R)-2-ethylpyrrolidin-1-y…

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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) 2.85 7.76 -33.28 3 2 1 30 219.352 4 ↓

Analogs

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Popular Name: 2-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]aniline 2-[2-[(2S)-2-ethylpyrrolidin-1-y…

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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) 2.85 7.28 -34.71 3 2 1 30 219.352 4 ↓

Analogs

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Popular Name: 2-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]aniline 2-[2-[(3R)-3-methylpyrrolidin-1-…

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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) 2.46 6.96 -35.64 3 2 1 30 205.325 3 ↓

Analogs

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Popular Name: 2-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]aniline 2-[2-[(3S)-3-methylpyrrolidin-1-…

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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) 2.46 6.96 -35.74 3 2 1 30 205.325 3 ↓

Analogs

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Popular Name: [(2R)-1-[2-(2-aminophenyl)ethyl]pyrrolidin-2-yl]methanol [(2R)-1-[2-(2-aminophenyl)ethyl]…

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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) 1.34 3.3 -37.06 4 3 1 51 221.324 4 ↓

Analogs

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Popular Name: [(2S)-1-[2-(2-aminophenyl)ethyl]pyrrolidin-2-yl]methanol [(2S)-1-[2-(2-aminophenyl)ethyl]…

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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) 1.34 3.8 -33.92 4 3 1 51 221.324 4 ↓

Analogs

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Popular Name: (2S)-1-[2-(2-aminophenyl)ethyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[2-(2-aminophenyl)ethyl]-…

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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) 1.08 4.68 -36.59 4 4 1 60 248.35 4 ↓
Hi High (pH 8-9.5) 1.08 2.45 -8.46 3 4 0 58 247.342 4 ↓

Analogs

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Popular Name: (2R)-1-[2-(2-aminophenyl)ethyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[2-(2-aminophenyl)ethyl]-…

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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) 1.08 4.7 -37.19 4 4 1 60 248.35 4 ↓
Hi High (pH 8-9.5) 1.08 2.77 -10.57 3 4 0 58 247.342 4 ↓

Analogs

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Popular Name: 3-[(2R)-1-[2-(2-aminophenyl)ethyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-(2-aminophenyl)ethy…

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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) 1.88 4.71 -38.59 4 3 1 51 249.378 6 ↓

Analogs

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Popular Name: 3-[(2S)-1-[2-(2-aminophenyl)ethyl]pyrrolidin-2-yl]propan-1-ol 3-[(2S)-1-[2-(2-aminophenyl)ethy…

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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) 1.88 5.23 -35.84 4 3 1 51 249.378 6 ↓

Analogs

42391355
42391355
42391359
42391359

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Popular Name: (2S)-1-[2-(4-aminophenyl)ethyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[2-(4-aminophenyl)ethyl]-…

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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) 0.52 5.97 -38.61 3 4 1 51 262.377 4 ↓

Analogs

42391355
42391355
42391359
42391359

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Popular Name: (2R)-1-[2-(4-aminophenyl)ethyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[2-(4-aminophenyl)ethyl]-…

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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) 0.52 5.97 -38.82 3 4 1 51 262.377 4 ↓

Analogs

42391834
42391834
42391838
42391838

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Popular Name: (2S)-1-[(2R)-3-amino-2-phenyl-propyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(2R)-3-amino-2-phenyl-pr…

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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) 0.51 4.25 -49.44 3 4 1 51 276.404 5 ↓
Hi High (pH 8-9.5) 0.51 5.81 -35.48 3 4 1 51 276.404 5 ↓

Analogs

42391834
42391834
42391838
42391838

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Popular Name: (2R)-1-[(2R)-3-amino-2-phenyl-propyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(2R)-3-amino-2-phenyl-pr…

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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) 0.51 4.1 -48.68 3 4 1 51 276.404 5 ↓
Hi High (pH 8-9.5) 0.51 5.14 -37.03 3 4 1 51 276.404 5 ↓

Analogs

42391711
42391711
42391715
42391715

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Popular Name: (2S)-1-[(2R)-2-[4-(aminomethyl)phenyl]-2-hydroxy-ethyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(2R)-2-[4-(aminomethyl)p…

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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) -0.36 3.48 -89.77 5 5 2 73 293.411 5 ↓

Analogs

42391711
42391711
42391715
42391715

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Popular Name: (2R)-1-[(2R)-2-[4-(aminomethyl)phenyl]-2-hydroxy-ethyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(2R)-2-[4-(aminomethyl)p…

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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) -0.36 3.08 -87.81 5 5 2 73 293.411 5 ↓

Analogs

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Popular Name: (1S)-1-(4-isobutoxyphenyl)-2-pyrrolidin-1-yl-ethanamine (1S)-1-(4-isobutoxyphenyl)-2-pyr…

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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) 1.04 7.35 -33.02 3 3 1 40 263.405 6 ↓
Hi High (pH 8-9.5) 1.04 5.62 -41.27 3 3 1 40 263.405 6 ↓
Lo Low (pH 4.5-6) 1.04 7.74 -127.46 4 3 2 41 264.413 6 ↓

Analogs

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Popular Name: (1R)-1-(4-isobutoxyphenyl)-2-pyrrolidin-1-yl-ethanamine (1R)-1-(4-isobutoxyphenyl)-2-pyr…

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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) 1.04 7.08 -34.76 3 3 1 40 263.405 6 ↓
Hi High (pH 8-9.5) 1.04 5.14 -47.02 3 3 1 40 263.405 6 ↓
Lo Low (pH 4.5-6) 1.04 7.4 -120.91 4 3 2 41 264.413 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-phenethylpyrrolidin-2-yl]methyl]ethanamine N-[[(2S)-1-phenethylpyrrolidin-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) 2.35 9.32 -116.47 3 2 2 21 234.387 6 ↓
Mid Mid (pH 6-8) 2.35 7.52 -35.87 2 2 1 20 233.379 6 ↓
Mid Mid (pH 6-8) 2.35 8.05 -30.97 2 2 1 16 233.379 6 ↓

Analogs

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Popular Name: N-[[(2R)-1-phenethylpyrrolidin-2-yl]methyl]ethanamine N-[[(2R)-1-phenethylpyrrolidin-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) 2.35 8.67 -110.32 3 2 2 21 234.387 6 ↓
Mid Mid (pH 6-8) 2.35 7.37 -35.05 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.35 6.36 -37.25 2 2 1 20 233.379 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-phenethylpyrrolidin-2-yl]methyl]propan-1-amine N-[[(2S)-1-phenethylpyrrolidin-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) 2.85 10.07 -118.99 3 2 2 21 248.414 7 ↓
Hi High (pH 8-9.5) 2.85 8.82 -31.28 2 2 1 16 247.406 7 ↓
Mid Mid (pH 6-8) 2.85 8.27 -36.72 2 2 1 20 247.406 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-phenethylpyrrolidin-2-yl]methyl]propan-1-amine N-[[(2R)-1-phenethylpyrrolidin-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) 2.85 10.11 -118.66 3 2 2 21 248.414 7 ↓
Hi High (pH 8-9.5) 2.85 8.76 -33.4 2 2 1 16 247.406 7 ↓
Mid Mid (pH 6-8) 2.85 8.28 -36.79 2 2 1 20 247.406 7 ↓

Analogs

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Popular Name: N-[[(2S)-1-phenethylpyrrolidin-2-yl]methyl]propan-2-amine N-[[(2S)-1-phenethylpyrrolidin-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) 3.00 9.85 -115.4 3 2 2 21 248.414 6 ↓
Mid Mid (pH 6-8) 3.00 8.04 -34.76 2 2 1 20 247.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1-phenethylpyrrolidin-2-yl]methyl]propan-2-amine N-[[(2R)-1-phenethylpyrrolidin-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) 3.00 9.86 -115.68 3 2 2 21 248.414 6 ↓
Mid Mid (pH 6-8) 3.00 8.06 -34.51 2 2 1 20 247.406 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S)-1-phenethylpyrrolidin-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2S)-1-phenethylpyr…

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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) 3.51 10.29 -114.59 3 2 2 21 262.441 6 ↓
Mid Mid (pH 6-8) 3.51 8.47 -33.28 2 2 1 20 261.433 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-phenethylpyrrolidin-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2R)-1-phenethylpyr…

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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) 3.51 10.3 -114.32 3 2 2 21 262.441 6 ↓
Mid Mid (pH 6-8) 3.51 8.49 -33.33 2 2 1 20 261.433 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S)-1-phenethylpyrrolidin-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2S)-1-phenethylpyr…

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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) 3.09 10.76 -119.9 3 2 2 21 262.441 7 ↓
Mid Mid (pH 6-8) 3.09 8.96 -36.66 2 2 1 20 261.433 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R)-1-phenethylpyrrolidin-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2R)-1-phenethylpyr…

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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) 3.09 10.8 -119.76 3 2 2 21 262.441 7 ↓
Mid Mid (pH 6-8) 3.09 8.96 -36.59 2 2 1 20 261.433 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(2S)-1-phenethylpyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2S)-1-phenethylpy…

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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) 1.96 8.45 -116.74 3 3 2 30 264.413 8 ↓
Hi High (pH 8-9.5) 1.96 4.95 -2.71 1 3 0 24 262.397 8 ↓
Mid Mid (pH 6-8) 1.96 6.65 -35.57 2 3 1 29 263.405 8 ↓

Parameters Provided:

ring.id = 26
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 = 26 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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