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Analogs

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Popular Name: (2S)-2-(5-ethyl-2-thienyl)azepane (2S)-2-(5-ethyl-2-thienyl)azepane

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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) 3.79 7.51 -34.01 2 1 1 17 210.366 2 ↓
Hi High (pH 8-9.5) 3.79 6.36 -1.83 1 1 0 12 209.358 2 ↓

Analogs

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Popular Name: (2R)-2-(5-ethyl-2-thienyl)azepane (2R)-2-(5-ethyl-2-thienyl)azepane

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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) 3.79 7.45 -33.55 2 1 1 17 210.366 2 ↓
Hi High (pH 8-9.5) 3.79 6.25 -1.8 1 1 0 12 209.358 2 ↓

Analogs

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Popular Name: [(2R,3R)-2-(5-bromo-2-thienyl)-1-methyl-azepan-3-yl]methanamine [(2R,3R)-2-(5-bromo-2-thienyl)-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) 2.84 3.51 -41.01 3 2 1 31 304.277 2 ↓
Lo Low (pH 4.5-6) 2.84 5.69 -104.82 4 2 2 32 305.285 2 ↓

Analogs

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Popular Name: [(2R,3S)-2-(5-bromo-2-thienyl)-1-methyl-azepan-3-yl]methanamine [(2R,3S)-2-(5-bromo-2-thienyl)-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) 2.84 4.01 -42.05 3 2 1 31 304.277 2 ↓
Lo Low (pH 4.5-6) 2.84 6.04 -103.18 4 2 2 32 305.285 2 ↓

Analogs

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Popular Name: [(2S,3S)-1-methyl-2-(3-methyl-2-thienyl)azepan-3-yl]methanamine [(2S,3S)-1-methyl-2-(3-methyl-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) 2.28 3.31 -39.75 3 2 1 31 239.408 2 ↓
Lo Low (pH 4.5-6) 2.28 5.49 -99.86 4 2 2 32 240.416 2 ↓

Analogs

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Popular Name: [(2R,3S)-1-methyl-2-(3-methyl-2-thienyl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(3-methyl-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) 2.28 3.89 -40.67 3 2 1 31 239.408 2 ↓
Lo Low (pH 4.5-6) 2.28 5.82 -97.96 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-1-methyl-2-(3-methyl-2-thienyl)azepan-3-yl]methanamine [(2S,3R)-1-methyl-2-(3-methyl-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) 2.28 3.97 -40.85 3 2 1 31 239.408 2 ↓
Lo Low (pH 4.5-6) 2.28 5.94 -97.48 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(3-methyl-2-thienyl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(3-methyl-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) 2.28 3.31 -39.81 3 2 1 31 239.408 2 ↓
Lo Low (pH 4.5-6) 2.28 5.5 -99.94 4 2 2 32 240.416 2 ↓

Analogs

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Popular Name: [(2R,3R)-1-methyl-2-(2-thienyl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(2-thienyl)a…

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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) 1.91 2.78 -39.78 3 2 1 31 225.381 2 ↓
Lo Low (pH 4.5-6) 1.91 4.96 -99.69 4 2 2 32 226.389 2 ↓

Analogs

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Popular Name: [(2R,3S)-1-methyl-2-(2-thienyl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(2-thienyl)a…

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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) 1.91 3.28 -40.47 3 2 1 31 225.381 2 ↓
Lo Low (pH 4.5-6) 1.91 5.31 -97.89 4 2 2 32 226.389 2 ↓

Analogs

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Popular Name: [(2S,3S)-1-methyl-2-(5-methyl-2-thienyl)azepan-3-yl]methanamine [(2S,3S)-1-methyl-2-(5-methyl-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) 2.13 3.64 -39.83 3 2 1 31 239.408 2 ↓
Lo Low (pH 4.5-6) 2.13 5.83 -100.02 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(5-methyl-2-thienyl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(5-methyl-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) 2.13 4.14 -40.54 3 2 1 31 239.408 2 ↓
Lo Low (pH 4.5-6) 2.13 6.16 -97.93 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-1-methyl-2-(5-methyl-2-thienyl)azepan-3-yl]methanamine [(2S,3R)-1-methyl-2-(5-methyl-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) 2.13 4.2 -40.74 3 2 1 31 239.408 2 ↓
Lo Low (pH 4.5-6) 2.13 6.19 -97.52 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(5-methyl-2-thienyl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(5-methyl-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) 2.13 3.64 -39.82 3 2 1 31 239.408 2 ↓
Lo Low (pH 4.5-6) 2.13 5.83 -99.99 4 2 2 32 240.416 2 ↓

Analogs

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Popular Name: [(2R,3R)-2-(4-bromo-2-thienyl)-1-methyl-azepan-3-yl]methanamine [(2R,3R)-2-(4-bromo-2-thienyl)-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) 2.64 3.39 -42.25 3 2 1 31 304.277 2 ↓
Lo Low (pH 4.5-6) 2.64 5.57 -105.6 4 2 2 32 305.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(4-bromo-2-thienyl)-1-methyl-azepan-3-yl]methanamine [(2R,3S)-2-(4-bromo-2-thienyl)-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) 2.64 3.89 -42.26 3 2 1 31 304.277 2 ↓
Lo Low (pH 4.5-6) 2.64 5.92 -103.21 4 2 2 32 305.285 2 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(2-thienyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3S)-1-methyl-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) 2.89 4.67 -35.13 2 2 1 20 239.408 3 ↓
Lo Low (pH 4.5-6) 2.89 6.88 -95.02 3 2 2 21 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(2-thienyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3R)-1-methyl-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) 2.89 5.25 -35.84 2 2 1 20 239.408 3 ↓
Lo Low (pH 4.5-6) 2.89 7.23 -92.72 3 2 2 21 240.416 3 ↓

Analogs

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Popular Name: [(2R,3R)-1-ethyl-2-(2-thienyl)azepan-3-yl]methanamine [(2R,3R)-1-ethyl-2-(2-thienyl)az…

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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 3.5 -40.07 3 2 1 31 239.408 3 ↓
Lo Low (pH 4.5-6) 2.28 5.6 -98.46 4 2 2 32 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(2-thienyl)azepan-3-yl]methanamine [(2R,3S)-1-ethyl-2-(2-thienyl)az…

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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 4.03 -40.51 3 2 1 31 239.408 3 ↓
Lo Low (pH 4.5-6) 2.28 5.93 -96.74 4 2 2 32 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(2-thienyl)azepan-3-amine (2R,3S)-1-methyl-2-(2-thienyl)az…

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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) 1.60 2.71 -33.01 3 2 1 31 211.354 1 ↓
Hi High (pH 8-9.5) 1.60 2.4 -2.02 2 2 0 29 210.346 1 ↓
Lo Low (pH 4.5-6) 1.60 4.54 -27.98 3 2 1 30 211.354 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-methyl-2-(2-thienyl)azepan-3-amine (2R,3R)-1-methyl-2-(2-thienyl)az…

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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) 1.60 2.98 -34.39 3 2 1 31 211.354 1 ↓
Hi High (pH 8-9.5) 1.60 2.7 -1.87 2 2 0 29 210.346 1 ↓
Lo Low (pH 4.5-6) 1.60 4.73 -30.5 3 2 1 30 211.354 1 ↓

Analogs

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Popular Name: (2R,3S)-2-(4-bromo-2-thienyl)-1-methyl-azepan-3-amine (2R,3S)-2-(4-bromo-2-thienyl)-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) 2.33 3.32 -36.33 3 2 1 31 290.25 1 ↓
Hi High (pH 8-9.5) 2.33 3.01 -1.8 2 2 0 29 289.242 1 ↓
Lo Low (pH 4.5-6) 2.33 5.15 -30.51 3 2 1 30 290.25 1 ↓

Analogs

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Popular Name: (2R,3R)-2-(4-bromo-2-thienyl)-1-methyl-azepan-3-amine (2R,3R)-2-(4-bromo-2-thienyl)-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) 2.33 3.59 -36.47 3 2 1 31 290.25 1 ↓
Hi High (pH 8-9.5) 2.33 3.31 -1.53 2 2 0 29 289.242 1 ↓
Lo Low (pH 4.5-6) 2.33 5.34 -33.21 3 2 1 30 290.25 1 ↓

Analogs

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Popular Name: (2S,3R)-1-methyl-2-(5-methyl-2-thienyl)azepan-3-amine (2S,3R)-1-methyl-2-(5-methyl-2-t…

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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) 1.82 3.49 -32.68 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.82 3.41 -1.92 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.82 5.66 -30.75 3 2 1 30 225.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-methyl-2-(5-methyl-2-thienyl)azepan-3-amine (2R,3R)-1-methyl-2-(5-methyl-2-t…

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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) 1.82 3.81 -34.19 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.82 3.54 -2.15 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.82 5.55 -30.41 3 2 1 30 225.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(5-methyl-2-thienyl)azepan-3-amine (2S,3S)-1-methyl-2-(5-methyl-2-t…

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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) 1.82 3.7 -35.13 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.82 3.37 -2.14 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.82 5.37 -29.48 3 2 1 30 225.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(5-methyl-2-thienyl)azepan-3-amine (2R,3S)-1-methyl-2-(5-methyl-2-t…

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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) 1.82 3.49 -32.72 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.82 3.27 -2.22 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.82 5.41 -27.88 3 2 1 30 225.381 1 ↓

Analogs

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Popular Name: (2S,3R)-1-methyl-2-(3-methyl-2-thienyl)azepan-3-amine (2S,3R)-1-methyl-2-(3-methyl-2-t…

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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) 1.97 3.2 -32.78 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.97 3.19 -1.74 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.97 5.43 -30.88 3 2 1 30 225.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-methyl-2-(3-methyl-2-thienyl)azepan-3-amine (2R,3R)-1-methyl-2-(3-methyl-2-t…

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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) 1.97 3.6 -34.16 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.97 3.36 -2.02 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.97 5.21 -30.21 3 2 1 30 225.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(3-methyl-2-thienyl)azepan-3-amine (2S,3S)-1-methyl-2-(3-methyl-2-t…

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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) 1.97 3.49 -35.06 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.97 3.16 -2.05 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.97 5.16 -29.64 3 2 1 30 225.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(3-methyl-2-thienyl)azepan-3-amine (2R,3S)-1-methyl-2-(3-methyl-2-t…

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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) 1.97 3.21 -32.83 3 2 1 31 225.381 1 ↓
Hi High (pH 8-9.5) 1.97 2.88 -2.28 2 2 0 29 224.373 1 ↓
Lo Low (pH 4.5-6) 1.97 5.02 -27.77 3 2 1 30 225.381 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(5-ethyl-2-thienyl)-1-methyl-azepan-3-amine (2S,3R)-2-(5-ethyl-2-thienyl)-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) 2.39 4.27 -32.66 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 2.39 4.19 -1.7 2 2 0 29 238.4 2 ↓
Lo Low (pH 4.5-6) 2.39 6.45 -30.73 3 2 1 30 239.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(5-ethyl-2-thienyl)-1-methyl-azepan-3-amine (2R,3R)-2-(5-ethyl-2-thienyl)-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) 2.39 4.6 -34.35 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 2.39 4.33 -2 2 2 0 29 238.4 2 ↓
Lo Low (pH 4.5-6) 2.39 6.34 -30.33 3 2 1 30 239.408 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-ethyl-2-thienyl)-1-methyl-azepan-3-amine (2S,3S)-2-(5-ethyl-2-thienyl)-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) 2.39 4.49 -35.11 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 2.39 4.16 -1.86 2 2 0 29 238.4 2 ↓
Lo Low (pH 4.5-6) 2.39 6.16 -29.51 3 2 1 30 239.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(5-ethyl-2-thienyl)-1-methyl-azepan-3-amine (2R,3S)-2-(5-ethyl-2-thienyl)-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) 2.39 4.28 -32.7 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 2.39 4.06 -1.99 2 2 0 29 238.4 2 ↓
Lo Low (pH 4.5-6) 2.39 6.2 -27.87 3 2 1 30 239.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(5-bromo-2-thienyl)-1-methyl-azepan-3-amine (2R,3S)-2-(5-bromo-2-thienyl)-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) 2.53 3.44 -35.08 3 2 1 31 290.25 1 ↓
Hi High (pH 8-9.5) 2.53 3.13 -1.67 2 2 0 29 289.242 1 ↓
Lo Low (pH 4.5-6) 2.53 5.27 -31.14 3 2 1 30 290.25 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(5-bromo-2-thienyl)-1-methyl-azepan-3-amine (2R,3R)-2-(5-bromo-2-thienyl)-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) 2.53 3.03 -37.67 3 2 1 31 290.25 1 ↓
Hi High (pH 8-9.5) 2.53 2.81 -1.95 2 2 0 29 289.242 1 ↓
Lo Low (pH 4.5-6) 2.53 5.04 -34.84 3 2 1 30 290.25 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-ethyl-2-(2-thienyl)azepan-3-amine (2R,3S)-1-ethyl-2-(2-thienyl)aze…

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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) 1.97 3.43 -33.08 3 2 1 31 225.381 2 ↓
Hi High (pH 8-9.5) 1.97 3.14 -1.92 2 2 0 29 224.373 2 ↓
Lo Low (pH 4.5-6) 1.97 5.61 -100.33 4 2 2 32 226.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-ethyl-2-(2-thienyl)azepan-3-amine (2R,3R)-1-ethyl-2-(2-thienyl)aze…

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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) 1.97 3.75 -34.53 3 2 1 31 225.381 2 ↓
Hi High (pH 8-9.5) 1.97 3.29 -1.96 2 2 0 29 224.373 2 ↓
Lo Low (pH 4.5-6) 1.97 5.62 -98.64 4 2 2 32 226.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(4-bromo-2-thienyl)-1-ethyl-azepan-3-amine (2R,3S)-2-(4-bromo-2-thienyl)-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) 2.71 4.04 -36.44 3 2 1 31 304.277 2 ↓
Hi High (pH 8-9.5) 2.71 3.75 -1.65 2 2 0 29 303.269 2 ↓
Lo Low (pH 4.5-6) 2.71 6.22 -106.86 4 2 2 32 305.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(4-bromo-2-thienyl)-1-ethyl-azepan-3-amine (2R,3R)-2-(4-bromo-2-thienyl)-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) 2.71 4.36 -36.61 3 2 1 31 304.277 2 ↓
Hi High (pH 8-9.5) 2.71 3.91 -1.58 2 2 0 29 303.269 2 ↓
Lo Low (pH 4.5-6) 2.71 6.23 -104.26 4 2 2 32 305.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-ethyl-2-(5-methyl-2-thienyl)azepan-3-amine (2R,3S)-1-ethyl-2-(5-methyl-2-th…

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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) 2.19 4.26 -32.83 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 2.19 3.97 -2.14 2 2 0 29 238.4 2 ↓
Lo Low (pH 4.5-6) 2.19 6.44 -100.45 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-ethyl-2-(5-methyl-2-thienyl)azepan-3-amine (2R,3R)-1-ethyl-2-(5-methyl-2-th…

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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) 2.19 4.58 -34.23 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 2.19 4.13 -2.24 2 2 0 29 238.4 2 ↓
Lo Low (pH 4.5-6) 2.19 6.45 -98.77 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-ethyl-2-(3-methyl-2-thienyl)azepan-3-amine (2R,3S)-1-ethyl-2-(3-methyl-2-th…

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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 3.92 -32.77 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 2.35 3.61 -2.27 2 2 0 29 238.4 2 ↓
Lo Low (pH 4.5-6) 2.35 6.09 -99.89 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-ethyl-2-(3-methyl-2-thienyl)azepan-3-amine (2R,3R)-1-ethyl-2-(3-methyl-2-th…

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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 4.36 -34.12 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 2.35 3.91 -2.12 2 2 0 29 238.4 2 ↓
Lo Low (pH 4.5-6) 2.35 6.11 -98.33 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(5-bromo-2-thienyl)-1-ethyl-azepan-3-amine (2R,3S)-2-(5-bromo-2-thienyl)-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) 2.90 4.16 -35.03 3 2 1 31 304.277 2 ↓
Hi High (pH 8-9.5) 2.90 3.87 -1.53 2 2 0 29 303.269 2 ↓
Lo Low (pH 4.5-6) 2.90 6.34 -106.49 4 2 2 32 305.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(5-bromo-2-thienyl)-1-ethyl-azepan-3-amine (2R,3R)-2-(5-bromo-2-thienyl)-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) 2.90 4.48 -37.05 3 2 1 31 304.277 2 ↓
Hi High (pH 8-9.5) 2.90 4.02 -1.67 2 2 0 29 303.269 2 ↓
Lo Low (pH 4.5-6) 2.90 6.35 -105.23 4 2 2 32 305.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-propyl-2-(2-thienyl)azepan-3-amine (2R,3S)-1-propyl-2-(2-thienyl)az…

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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 4.18 -33.29 3 2 1 31 239.408 3 ↓
Hi High (pH 8-9.5) 2.47 3.89 -1.82 2 2 0 29 238.4 3 ↓
Lo Low (pH 4.5-6) 2.47 6.37 -101.73 4 2 2 32 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-propyl-2-(2-thienyl)azepan-3-amine (2R,3R)-1-propyl-2-(2-thienyl)az…

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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 4.5 -34.64 3 2 1 31 239.408 3 ↓
Hi High (pH 8-9.5) 2.47 4.04 -1.88 2 2 0 29 238.4 3 ↓
Lo Low (pH 4.5-6) 2.47 6.35 -99.99 4 2 2 32 240.416 3 ↓

Parameters Provided:

ring.id = 38872
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 = 38872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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