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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-[(5-fluoro-2-nitro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2S)-N-[(5-fluoro-2-nitro-phenyl…

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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) 2.82 8.49 -35.64 2 5 1 62 296.366 6 ↓
Mid Mid (pH 6-8) 2.82 7.8 -40.19 2 5 1 66 296.366 6 ↓
Mid Mid (pH 6-8) 2.82 6.68 -4.66 1 5 0 61 295.358 6 ↓

Analogs

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Popular Name: (2R)-N-[(5-fluoro-2-nitro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2R)-N-[(5-fluoro-2-nitro-phenyl…

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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) 2.82 8.66 -31.88 2 5 1 62 296.366 6 ↓
Mid Mid (pH 6-8) 2.82 7.82 -40.89 2 5 1 66 296.366 6 ↓
Mid Mid (pH 6-8) 2.82 6.3 -5.17 1 5 0 61 295.358 6 ↓

Analogs

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Popular Name: (2R)-N-[(2-methyl-3-nitro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2R)-N-[(2-methyl-3-nitro-phenyl…

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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) 3.08 8.89 -38.73 2 5 1 62 292.403 6 ↓
Hi High (pH 8-9.5) 3.08 7.03 -5.84 1 5 0 61 291.395 6 ↓
Mid Mid (pH 6-8) 3.08 8.38 -52.99 2 5 1 66 292.403 6 ↓

Analogs

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Popular Name: (2S)-N-[(2-methyl-3-nitro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2S)-N-[(2-methyl-3-nitro-phenyl…

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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) 3.08 9.06 -38.84 2 5 1 62 292.403 6 ↓
Hi High (pH 8-9.5) 3.08 6.76 -5.99 1 5 0 61 291.395 6 ↓
Mid Mid (pH 6-8) 3.08 8.45 -52.74 2 5 1 66 292.403 6 ↓

Analogs

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Popular Name: (2S)-N-[(2,3-difluorophenyl)methyl]-2-(1-piperidyl)propan-1-amine (2S)-N-[(2,3-difluorophenyl)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) 3.00 7.71 -35.41 2 2 1 16 269.359 5 ↓
Hi High (pH 8-9.5) 3.00 5.91 -5.25 1 2 0 15 268.351 5 ↓
Mid Mid (pH 6-8) 3.00 7.21 -41.1 2 2 1 20 269.359 5 ↓

Analogs

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Popular Name: (2R)-N-[(2,3-difluorophenyl)methyl]-2-(1-piperidyl)propan-1-amine (2R)-N-[(2,3-difluorophenyl)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) 3.00 7.88 -31.6 2 2 1 16 269.359 5 ↓
Hi High (pH 8-9.5) 3.00 5.54 -5.87 1 2 0 15 268.351 5 ↓
Mid Mid (pH 6-8) 3.00 7.25 -41.76 2 2 1 20 269.359 5 ↓

Analogs

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Popular Name: (2S)-N-[(2-bromo-4-nitro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2S)-N-[(2-bromo-4-nitro-phenyl)…

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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) 3.46 8.83 -40.35 2 5 1 62 357.272 6 ↓
Mid Mid (pH 6-8) 3.46 7.04 -5.12 1 5 0 61 356.264 6 ↓
Mid Mid (pH 6-8) 3.46 8.38 -49.19 2 5 1 66 357.272 6 ↓

Analogs

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Popular Name: (2R)-N-[(2-bromo-4-nitro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2R)-N-[(2-bromo-4-nitro-phenyl)…

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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) 3.46 9.01 -37.54 2 5 1 62 357.272 6 ↓
Mid Mid (pH 6-8) 3.46 6.67 -5.69 1 5 0 61 356.264 6 ↓
Mid Mid (pH 6-8) 3.46 8.41 -49.58 2 5 1 66 357.272 6 ↓

Analogs

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Popular Name: (2S)-N-[(2-bromo-5-fluoro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2S)-N-[(2-bromo-5-fluoro-phenyl…

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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) 3.66 8.19 -31.56 2 2 1 16 330.265 5 ↓
Hi High (pH 8-9.5) 3.66 6.39 -1.44 1 2 0 15 329.257 5 ↓
Mid Mid (pH 6-8) 3.66 7.73 -36.71 2 2 1 20 330.265 5 ↓

Analogs

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Popular Name: (2R)-N-[(2-bromo-5-fluoro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2R)-N-[(2-bromo-5-fluoro-phenyl…

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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) 3.66 8.36 -29.87 2 2 1 16 330.265 5 ↓
Hi High (pH 8-9.5) 3.66 6.02 -1.68 1 2 0 15 329.257 5 ↓
Mid Mid (pH 6-8) 3.66 7.77 -36.96 2 2 1 20 330.265 5 ↓

Analogs

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Popular Name: (2S)-N-[(2-bromo-4-fluoro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2S)-N-[(2-bromo-4-fluoro-phenyl…

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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) 3.66 8.19 -33.67 2 2 1 16 330.265 5 ↓
Hi High (pH 8-9.5) 3.66 6.39 -2.14 1 2 0 15 329.257 5 ↓
Mid Mid (pH 6-8) 3.66 7.73 -39.19 2 2 1 20 330.265 5 ↓

Analogs

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Popular Name: (2R)-N-[(2-bromo-4-fluoro-phenyl)methyl]-2-(1-piperidyl)propan-1-amine (2R)-N-[(2-bromo-4-fluoro-phenyl…

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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) 3.66 8.36 -31.01 2 2 1 16 330.265 5 ↓
Hi High (pH 8-9.5) 3.66 6.02 -2.53 1 2 0 15 329.257 5 ↓
Mid Mid (pH 6-8) 3.66 7.77 -39.64 2 2 1 20 330.265 5 ↓

Analogs

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Popular Name: 3-fluoro-4-[[[(2S)-2-(1-piperidyl)propyl]amino]methyl]benzamide 3-fluoro-4-[[[(2S)-2-(1-piperidy…

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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) 1.68 4.42 -37.86 4 4 1 60 294.394 6 ↓
Hi High (pH 8-9.5) 1.68 2.62 -6.84 3 4 0 58 293.386 6 ↓
Mid Mid (pH 6-8) 1.68 3.92 -46 4 4 1 63 294.394 6 ↓

Analogs

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Popular Name: 3-fluoro-4-[[[(2R)-2-(1-piperidyl)propyl]amino]methyl]benzamide 3-fluoro-4-[[[(2R)-2-(1-piperidy…

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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) 1.68 4.59 -35.98 4 4 1 60 294.394 6 ↓
Hi High (pH 8-9.5) 1.68 2.25 -7.31 3 4 0 58 293.386 6 ↓
Mid Mid (pH 6-8) 1.68 3.96 -46.17 4 4 1 63 294.394 6 ↓

Analogs

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Popular Name: 4-fluoro-3-[[[(2S)-2-(1-piperidyl)propyl]amino]methyl]benzamide 4-fluoro-3-[[[(2S)-2-(1-piperidy…

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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) 1.68 4.44 -35.04 4 4 1 60 294.394 6 ↓
Hi High (pH 8-9.5) 1.68 2.64 -8.24 3 4 0 58 293.386 6 ↓
Mid Mid (pH 6-8) 1.68 3.94 -40.5 4 4 1 63 294.394 6 ↓

Analogs

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Popular Name: 4-fluoro-3-[[[(2R)-2-(1-piperidyl)propyl]amino]methyl]benzamide 4-fluoro-3-[[[(2R)-2-(1-piperidy…

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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) 1.68 4.61 -33.49 4 4 1 60 294.394 6 ↓
Hi High (pH 8-9.5) 1.68 2.27 -8.32 3 4 0 58 293.386 6 ↓
Mid Mid (pH 6-8) 1.68 3.98 -40.49 4 4 1 63 294.394 6 ↓

Analogs

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Popular Name: 3-fluoro-4-[[[(2S)-2-(1-piperidyl)propyl]amino]methyl]benzonitrile 3-fluoro-4-[[[(2S)-2-(1-piperidy…

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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) 2.61 8.02 -38.25 2 3 1 40 276.379 5 ↓

Analogs

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Popular Name: 3-fluoro-4-[[[(2R)-2-(1-piperidyl)propyl]amino]methyl]benzonitrile 3-fluoro-4-[[[(2R)-2-(1-piperidy…

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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) 2.61 8.2 -35.14 2 3 1 40 276.379 5 ↓

Analogs

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Popular Name: 4-fluoro-3-[[[(2S)-2-(1-piperidyl)propyl]amino]methyl]benzonitrile 4-fluoro-3-[[[(2S)-2-(1-piperidy…

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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) 2.61 8.04 -34.21 2 3 1 40 276.379 5 ↓
Hi High (pH 8-9.5) 2.61 6.25 -4.25 1 3 0 39 275.371 5 ↓
Mid Mid (pH 6-8) 2.61 7.55 -44.69 2 3 1 44 276.379 5 ↓

Analogs

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Popular Name: 4-fluoro-3-[[[(2R)-2-(1-piperidyl)propyl]amino]methyl]benzonitrile 4-fluoro-3-[[[(2R)-2-(1-piperidy…

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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) 2.61 8.22 -33.69 2 3 1 40 276.379 5 ↓
Hi High (pH 8-9.5) 2.61 5.88 -4.33 1 3 0 39 275.371 5 ↓
Mid Mid (pH 6-8) 2.61 7.59 -44.51 2 3 1 44 276.379 5 ↓

Analogs

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Popular Name: 2-[[[(2S)-2-(1-piperidyl)propyl]amino]methyl]benzonitrile 2-[[[(2S)-2-(1-piperidyl)propyl]…

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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) 2.47 7.84 -34.19 2 3 1 40 258.389 5 ↓
Hi High (pH 8-9.5) 2.47 6.04 -5.51 1 3 0 39 257.381 5 ↓
Mid Mid (pH 6-8) 2.47 7.32 -38.01 2 3 1 44 258.389 5 ↓

Analogs

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Popular Name: 2-[[[(2R)-2-(1-piperidyl)propyl]amino]methyl]benzonitrile 2-[[[(2R)-2-(1-piperidyl)propyl]…

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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) 2.47 8 -29.6 2 3 1 40 258.389 5 ↓
Hi High (pH 8-9.5) 2.47 5.67 -5.92 1 3 0 39 257.381 5 ↓
Mid Mid (pH 6-8) 2.47 7.36 -38.59 2 3 1 44 258.389 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-benzyl-2-[(3S)-3-(trifluoromet…

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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) 3.23 7.1 -43.92 2 2 1 20 287.349 6 ↓
Hi High (pH 8-9.5) 3.23 5.73 -2.86 1 2 0 15 286.341 6 ↓
Lo Low (pH 4.5-6) 3.23 9.32 -128.14 3 2 2 21 288.357 6 ↓

Analogs

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Popular Name: N-benzyl-2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-benzyl-2-[(3R)-3-(trifluoromet…

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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) 3.23 7.1 -43.92 2 2 1 20 287.349 6 ↓
Hi High (pH 8-9.5) 3.23 5.73 -2.87 1 2 0 15 286.341 6 ↓
Lo Low (pH 4.5-6) 3.23 9.32 -128.19 3 2 2 21 288.357 6 ↓

Analogs

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Popular Name: N-benzyl-2-[(2R)-2-methyl-1-piperidyl]ethanamine N-benzyl-2-[(2R)-2-methyl-1-pipe…

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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) 2.76 8.89 -116.17 3 2 2 21 234.387 5 ↓
Mid Mid (pH 6-8) 2.76 6.8 -39.91 2 2 1 20 233.379 5 ↓
Mid Mid (pH 6-8) 2.76 7.54 -31.55 2 2 1 16 233.379 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(2S)-2-methyl-1-piperidyl]ethanamine N-benzyl-2-[(2S)-2-methyl-1-pipe…

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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) 2.76 8.89 -116.17 3 2 2 21 234.387 5 ↓
Mid Mid (pH 6-8) 2.76 7.54 -31.47 2 2 1 16 233.379 5 ↓
Mid Mid (pH 6-8) 2.76 6.8 -39.91 2 2 1 20 233.379 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(3R)-3-methyl-1-piperidyl]ethanamine N-benzyl-2-[(3R)-3-methyl-1-pipe…

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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) 2.67 9 -118.94 3 2 2 21 234.387 5 ↓
Mid Mid (pH 6-8) 2.67 6.79 -39.91 2 2 1 20 233.379 5 ↓
Mid Mid (pH 6-8) 2.67 7.65 -33.47 2 2 1 16 233.379 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(3S)-3-methyl-1-piperidyl]ethanamine N-benzyl-2-[(3S)-3-methyl-1-pipe…

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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) 2.67 9 -118.95 3 2 2 21 234.387 5 ↓
Mid Mid (pH 6-8) 2.67 6.79 -39.9 2 2 1 20 233.379 5 ↓
Mid Mid (pH 6-8) 2.67 7.65 -33.47 2 2 1 16 233.379 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]ethanamine N-benzyl-2-[(3S,5R)-3,5-dimethyl…

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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) 3.15 8.24 -33.82 2 2 1 16 247.406 5 ↓
Mid Mid (pH 6-8) 3.15 9.6 -120.46 3 2 2 21 248.414 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]ethanamine N-benzyl-2-[(3S,5S)-3,5-dimethyl…

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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) 3.15 8.24 -33.22 2 2 1 16 247.406 5 ↓
Mid Mid (pH 6-8) 3.15 9.6 -119.69 3 2 2 21 248.414 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(3R,5R)-3,5-dimethyl-1-piperidyl]ethanamine N-benzyl-2-[(3R,5R)-3,5-dimethyl…

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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) 3.15 8.24 -33.13 2 2 1 16 247.406 5 ↓
Mid Mid (pH 6-8) 3.15 9.6 -119.67 3 2 2 21 248.414 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(2R)-2-ethyl-1-piperidyl]ethanamine N-benzyl-2-[(2R)-2-ethyl-1-piper…

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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) 3.30 9.49 -118.19 3 2 2 21 248.414 6 ↓
Mid Mid (pH 6-8) 3.30 8.13 -32 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.30 7.98 -40.48 2 2 1 20 247.406 6 ↓

Analogs

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Popular Name: N-benzyl-2-[(2S)-2-ethyl-1-piperidyl]ethanamine N-benzyl-2-[(2S)-2-ethyl-1-piper…

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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) 3.30 9.51 -118.2 3 2 2 21 248.414 6 ↓
Mid Mid (pH 6-8) 3.30 8.16 -31.86 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.30 7.38 -40.35 2 2 1 20 247.406 6 ↓

Analogs

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Popular Name: N-benzyl-2-(4-methoxy-1-piperidyl)ethanamine N-benzyl-2-(4-methoxy-1-piperidy…

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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) 1.17 5.21 -42.69 2 3 1 29 249.378 6 ↓
Mid Mid (pH 6-8) 1.17 7.42 -122.85 3 3 2 30 250.386 6 ↓
Mid Mid (pH 6-8) 1.17 6.06 -36.63 2 3 1 26 249.378 6 ↓

Analogs

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Popular Name: 1-[2-(benzylamino)ethyl]-N,N-dimethyl-piperidin-4-amine 1-[2-(benzylamino)ethyl]-N,N-dim…

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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 7.2 -87.95 3 3 2 24 263.429 6 ↓
Lo Low (pH 4.5-6) 1.95 9.43 -200 4 3 3 25 264.437 6 ↓

Analogs

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Popular Name: N-benzyl-2-[(3R)-3-ethyl-1-piperidyl]ethanamine N-benzyl-2-[(3R)-3-ethyl-1-piper…

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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) 3.18 9.66 -120.09 3 2 2 21 248.414 6 ↓
Mid Mid (pH 6-8) 3.18 7.44 -39.91 2 2 1 20 247.406 6 ↓
Mid Mid (pH 6-8) 3.18 8.3 -34.05 2 2 1 16 247.406 6 ↓

Analogs

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Popular Name: N-benzyl-2-[(3S)-3-ethyl-1-piperidyl]ethanamine N-benzyl-2-[(3S)-3-ethyl-1-piper…

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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) 3.18 9.66 -120.04 3 2 2 21 248.414 6 ↓
Mid Mid (pH 6-8) 3.18 8.31 -34.06 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.18 7.44 -39.9 2 2 1 20 247.406 6 ↓

Analogs

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Popular Name: N-benzyl-2-[(2R,3R)-2,3-dimethyl-1-piperidyl]ethanamine N-benzyl-2-[(2R,3R)-2,3-dimethyl…

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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 9.37 -116.96 3 2 2 21 248.414 5 ↓
Mid Mid (pH 6-8) 3.00 8.02 -31.3 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(2R,3S)-2,3-dimethyl-1-piperidyl]ethanamine N-benzyl-2-[(2R,3S)-2,3-dimethyl…

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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 9.35 -117.64 3 2 2 21 248.414 5 ↓
Mid Mid (pH 6-8) 3.00 8 -31.89 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(2R,4R)-2,4-dimethyl-1-piperidyl]ethanamine N-benzyl-2-[(2R,4R)-2,4-dimethyl…

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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 8.16 -32.32 2 2 1 16 247.406 5 ↓
Mid Mid (pH 6-8) 3.00 9.51 -117.97 3 2 2 21 248.414 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(2R,4S)-2,4-dimethyl-1-piperidyl]ethanamine N-benzyl-2-[(2R,4S)-2,4-dimethyl…

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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 7.94 -31.91 2 2 1 16 247.406 5 ↓
Mid Mid (pH 6-8) 3.00 9.29 -117.77 3 2 2 21 248.414 5 ↓

Analogs

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Popular Name: N-benzyl-2-(4-tert-butyl-1-piperidyl)ethanamine N-benzyl-2-(4-tert-butyl-1-piper…

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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) 4.00 9.08 -35.53 2 2 1 16 275.46 6 ↓
Mid Mid (pH 6-8) 4.00 10.44 -122.29 3 2 2 21 276.468 6 ↓

Analogs

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Popular Name: N-benzyl-2-(4-propyl-1-piperidyl)ethanamine N-benzyl-2-(4-propyl-1-piperidyl…

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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) 3.92 9.09 -34.69 2 2 1 16 261.433 7 ↓
Mid Mid (pH 6-8) 3.92 10.44 -120.39 3 2 2 21 262.441 7 ↓

Analogs

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Popular Name: N-benzyl-2-(4-ethoxy-1-piperidyl)ethanamine N-benzyl-2-(4-ethoxy-1-piperidyl…

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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) 1.54 6.18 -42.59 2 3 1 29 263.405 7 ↓
Mid Mid (pH 6-8) 1.54 8.39 -123 3 3 2 30 264.413 7 ↓
Mid Mid (pH 6-8) 1.54 7.03 -36.78 2 3 1 26 263.405 7 ↓

Analogs

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Popular Name: N-benzyl-2-[4-(dimethylaminomethyl)-1-piperidyl]ethanamine N-benzyl-2-[4-(dimethylaminometh…

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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) 2.33 10.38 -191.53 4 3 3 25 278.464 7 ↓
Mid Mid (pH 6-8) 2.33 9.02 -93.5 3 3 2 21 277.456 7 ↓
Mid Mid (pH 6-8) 2.33 8.16 -85.58 3 3 2 24 277.456 7 ↓

Analogs

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Popular Name: N-benzyl-2-(4-ethyl-1-piperidyl)ethanamine N-benzyl-2-(4-ethyl-1-piperidyl)…

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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) 3.36 8.33 -34.39 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.36 9.69 -119.9 3 2 2 21 248.414 6 ↓

Analogs

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Popular Name: N-benzyl-2-[(3R)-3-propoxy-1-piperidyl]ethanamine N-benzyl-2-[(3R)-3-propoxy-1-pip…

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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) 2.78 6.94 -42.28 2 3 1 29 277.432 8 ↓
Mid Mid (pH 6-8) 2.78 7.81 -35.63 2 3 1 26 277.432 8 ↓
Lo Low (pH 4.5-6) 2.78 9.16 -122.37 3 3 2 30 278.44 8 ↓

Analogs

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Popular Name: N-benzyl-2-[(3S)-3-propoxy-1-piperidyl]ethanamine N-benzyl-2-[(3S)-3-propoxy-1-pip…

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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) 2.78 6.94 -42.31 2 3 1 29 277.432 8 ↓
Mid Mid (pH 6-8) 2.78 7.81 -35.61 2 3 1 26 277.432 8 ↓
Lo Low (pH 4.5-6) 2.78 9.16 -122.32 3 3 2 30 278.44 8 ↓

Analogs

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Popular Name: N-benzyl-2-[(3R)-3-ethoxy-1-piperidyl]ethanamine N-benzyl-2-[(3R)-3-ethoxy-1-pipe…

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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) 2.28 6.15 -42.31 2 3 1 29 263.405 7 ↓
Mid Mid (pH 6-8) 2.28 7.02 -35.62 2 3 1 26 263.405 7 ↓
Lo Low (pH 4.5-6) 2.28 8.37 -122.13 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: N-benzyl-2-[(3S)-3-ethoxy-1-piperidyl]ethanamine N-benzyl-2-[(3S)-3-ethoxy-1-pipe…

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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) 2.28 6.15 -42.35 2 3 1 29 263.405 7 ↓
Mid Mid (pH 6-8) 2.28 7.02 -35.57 2 3 1 26 263.405 7 ↓
Lo Low (pH 4.5-6) 2.28 8.37 -122.16 3 3 2 30 264.413 7 ↓

Parameters Provided:

ring.id = 13395
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 = 13395 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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