UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)-6-fluoro-phenyl]ethanol (1S)-1-[2-(azepan-1-yl)-6-fluoro…

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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 7 -2.69 1 2 0 23 237.318 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)-6-fluoro-phenyl]ethanol (1R)-1-[2-(azepan-1-yl)-6-fluoro…

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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 6.99 -2.6 1 2 0 23 237.318 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)-5-fluoro-phenyl]ethanol (1S)-1-[2-(azepan-1-yl)-5-fluoro…

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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) 3.11 6.47 -2.63 1 2 0 23 237.318 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)-5-fluoro-phenyl]ethanol (1R)-1-[2-(azepan-1-yl)-5-fluoro…

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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) 3.11 6.39 -2.7 1 2 0 23 237.318 2 ↓

Analogs

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Popular Name: (1S)-1-[4-(azepan-1-yl)-3-fluoro-phenyl]ethanol (1S)-1-[4-(azepan-1-yl)-3-fluoro…

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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) 3.11 6.34 -4.11 1 2 0 23 237.318 2 ↓

Analogs

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Popular Name: (1R)-1-[4-(azepan-1-yl)-3-fluoro-phenyl]ethanol (1R)-1-[4-(azepan-1-yl)-3-fluoro…

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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) 3.11 6.3 -4.18 1 2 0 23 237.318 2 ↓

Analogs

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Popular Name: (1S)-1-[4-(azepan-1-yl)-3-nitro-phenyl]ethanol (1S)-1-[4-(azepan-1-yl)-3-nitro-…

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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 7.65 -7.72 1 5 0 69 264.325 3 ↓

Analogs

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Popular Name: (1R)-1-[4-(azepan-1-yl)-3-nitro-phenyl]ethanol (1R)-1-[4-(azepan-1-yl)-3-nitro-…

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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 7.62 -7.79 1 5 0 69 264.325 3 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-5-nitro-aniline 2-(azepan-1-yl)-5-nitro-aniline

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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 7.18 -4.69 2 5 0 75 235.287 2 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)-5-chloro-phenyl]methanamine [2-(azepan-1-yl)-5-chloro-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) 3.24 6.85 -44.98 3 2 1 31 239.77 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-5-chloro-benzenecarbothioamide 2-(azepan-1-yl)-5-chloro-benzene…

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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) 3.86 8.12 -6.86 2 2 0 29 268.813 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-5-fluoro-benzonitrile 2-(azepan-1-yl)-5-fluoro-benzoni…

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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 8.85 -4.31 0 2 0 27 218.275 1 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-5-chloro-benzamidine 2-(azepan-1-yl)-5-chloro-benzami…

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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) 2.44 6.62 -31.49 4 3 1 55 252.769 2 ↓
Hi High (pH 8-9.5) 2.44 7.51 -2.39 3 3 0 53 251.761 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-5-chloro-N'-hydroxy-benzamidine 2-(azepan-1-yl)-5-chloro-N'-hydr…

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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) 2.37 5.53 -5.28 3 4 0 62 267.76 2 ↓
Lo Low (pH 4.5-6) 2.37 5.51 -32.76 4 4 1 63 268.768 2 ↓

Analogs

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Popular Name: 2-[4-(azepan-1-yl)-3-methyl-phenyl]ethanamine 2-[4-(azepan-1-yl)-3-methyl-phen…

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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) 2.81 8.04 -43.92 3 2 1 31 233.379 3 ↓
Mid Mid (pH 6-8) 2.81 7.7 -85.64 4 2 2 32 234.387 3 ↓

Analogs

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Popular Name: 2-[4-(azepan-1-yl)-3-fluoro-phenyl]ethanamine 2-[4-(azepan-1-yl)-3-fluoro-phen…

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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 6.88 -47.51 3 2 1 31 237.342 3 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-yl)-5-fluoro-phenyl]ethanamine 2-[2-(azepan-1-yl)-5-fluoro-phen…

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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 7.01 -48.5 3 2 1 31 237.342 3 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-6-chloro-benzenecarbothioamide 2-(azepan-1-yl)-6-chloro-benzene…

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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) 3.83 8.03 -9.69 2 2 0 29 268.813 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-6-chloro-N'-hydroxy-benzamidine 2-(azepan-1-yl)-6-chloro-N'-hydr…

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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 5 -5.67 3 4 0 62 267.76 2 ↓
Lo Low (pH 4.5-6) 2.35 5.03 -29.76 4 4 1 63 268.768 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-6-chloro-benzamidine 2-(azepan-1-yl)-6-chloro-benzami…

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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) 2.42 6.15 -27.94 4 3 1 55 252.769 2 ↓
Hi High (pH 8-9.5) 2.42 6.16 -4.27 3 3 0 53 251.761 2 ↓

Analogs

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Popular Name: 2-[4-(azepan-1-yl)phenoxy]ethanamine 2-[4-(azepan-1-yl)phenoxy]ethana…

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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 3.85 -43.19 3 3 1 40 235.351 4 ↓

Analogs

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Popular Name: 3-[4-(azepan-1-yl)phenoxy]propan-1-amine 3-[4-(azepan-1-yl)phenoxy]propan…

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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) 2.59 4.53 -46.14 3 3 1 40 249.378 5 ↓

Analogs

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Popular Name: 2-[3-(azepan-1-yl)phenoxy]ethanamine 2-[3-(azepan-1-yl)phenoxy]ethana…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 3.85 -43.27 3 3 1 40 235.351 4 ↓

Analogs

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Popular Name: 3-[3-(azepan-1-yl)phenoxy]propan-1-amine 3-[3-(azepan-1-yl)phenoxy]propan…

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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) 2.56 4.53 -46.46 3 3 1 40 249.378 5 ↓

Analogs

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Popular Name: (E)-4-[4-(azepan-1-yl)anilino]-4-oxo-but-2-enoic (E)-4-[4-(azepan-1-yl)anilino]-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) 2.40 8.07 -47.31 1 5 -1 72 287.339 4 ↓

Analogs

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Popular Name: N-[4-(azepan-1-yl)phenyl]prop-2-enamide N-[4-(azepan-1-yl)phenyl]prop-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) 3.28 7.22 -8.67 1 3 0 32 244.338 3 ↓
Lo Low (pH 4.5-6) 3.28 7.54 -34.85 2 3 1 34 245.346 3 ↓

Analogs

34961056
34961056
34961058
34961058
34961060
34961060
34961062
34961062
36891036
36891036

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Popular Name: 3-(azepan-1-yl)benzoic 3-(azepan-1-yl)benzoic

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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) 3.34 5.77 -52.09 0 3 -1 43 218.276 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-5-(diethylsulfamoyl)benzoic 2-(azepan-1-yl)-5-(diethylsulfam…

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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) 3.54 7.22 -58 0 6 -1 81 353.464 6 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-5-(methylsulfamoyl)benzoic 2-(azepan-1-yl)-5-(methylsulfamo…

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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) 2.54 3.04 -59.35 1 6 -1 90 311.383 4 ↓

Analogs

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Popular Name: (2R)-N-[4-(azepan-1-yl)phenyl]-3-chloro-2-methyl-propanamide (2R)-N-[4-(azepan-1-yl)phenyl]-3…

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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) 3.98 8.7 -7.06 1 3 0 32 294.826 4 ↓
Lo Low (pH 4.5-6) 3.98 9.01 -34.97 2 3 1 34 295.834 4 ↓

Analogs

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Popular Name: (2S)-N-[4-(azepan-1-yl)phenyl]-3-chloro-2-methyl-propanamide (2S)-N-[4-(azepan-1-yl)phenyl]-3…

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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) 3.98 8.71 -7.12 1 3 0 32 294.826 4 ↓
Lo Low (pH 4.5-6) 3.98 9.02 -35.02 2 3 1 34 295.834 4 ↓

Analogs

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Popular Name: N-(4-azepan-1-ylphenyl)guanidine N-(4-azepan-1-ylphenyl)guanidine

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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) 2.26 6.31 -6.59 4 4 0 68 232.331 2 ↓
Mid Mid (pH 6-8) 2.39 6.88 -29.05 5 4 1 67 233.339 3 ↓
Lo Low (pH 4.5-6) 2.39 7.16 -82.52 6 4 2 68 234.347 3 ↓

Analogs

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Popular Name: 1-[2-(azepan-1-yl)phenyl]-3-[3-(methanesulfonamido)propyl]urea 1-[2-(azepan-1-yl)phenyl]-3-[3-(…

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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) 2.34 4.14 -16.92 3 7 0 91 368.503 7 ↓
Mid Mid (pH 6-8) 2.34 3.81 -47.19 4 7 1 92 369.511 7 ↓

Analogs

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Popular Name: 4-(azepan-1-yl)-3,5-dinitro-benzoic 4-(azepan-1-yl)-3,5-dinitro-benzoic

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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) 3.14 9.41 -37.56 0 9 -1 135 308.27 4 ↓

Analogs

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Popular Name: N-[4-(azepan-1-yl)phenyl]-3-(ethylamino)propanamide N-[4-(azepan-1-yl)phenyl]-3-(eth…

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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 7.57 -43.84 3 4 1 49 290.431 6 ↓
Lo Low (pH 4.5-6) 2.71 7.88 -83.76 4 4 2 50 291.439 6 ↓

Analogs

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Popular Name: N-[4-(azepan-1-yl)phenyl]-2-methyl-2-(methylamino)propanamide N-[4-(azepan-1-yl)phenyl]-2-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) 3.23 7.17 -45.11 3 4 1 49 290.431 4 ↓
Hi High (pH 8-9.5) 3.23 5.93 -6.61 2 4 0 44 289.423 4 ↓
Lo Low (pH 4.5-6) 3.23 7.47 -88.47 4 4 2 50 291.439 4 ↓

Analogs

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Popular Name: (2S)-N-[4-(azepan-1-yl)phenyl]-2-bromo-butanamide (2S)-N-[4-(azepan-1-yl)phenyl]-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) 4.23 8.78 -7.83 1 3 0 32 339.277 4 ↓
Mid Mid (pH 6-8) 4.23 9.09 -35.54 2 3 1 34 340.285 4 ↓

Analogs

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Popular Name: (2R)-N-[4-(azepan-1-yl)phenyl]-2-bromo-butanamide (2R)-N-[4-(azepan-1-yl)phenyl]-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) 4.23 8.78 -7.72 1 3 0 32 339.277 4 ↓
Mid Mid (pH 6-8) 4.23 9.09 -35.18 2 3 1 34 340.285 4 ↓

Analogs

2581150
2581150
4552240
4552240
4552241
4552241
4552242
4552242
4552243
4552243

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Popular Name: 4-(1-azepanyl)aniline 4-(1-azepanyl)aniline

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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 5.97 -27.94 3 2 1 30 191.298 1 ↓
Hi High (pH 8-9.5) 2.53 5.66 -2.74 2 2 0 29 190.29 1 ↓

Analogs

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Popular Name: (2S)-N-[4-(azepan-1-yl)phenyl]-2-(methylamino)propanamide (2S)-N-[4-(azepan-1-yl)phenyl]-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) 2.75 6.67 -39.13 3 4 1 49 276.404 4 ↓

Analogs

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Popular Name: (2R)-N-[4-(azepan-1-yl)phenyl]-2-(methylamino)propanamide (2R)-N-[4-(azepan-1-yl)phenyl]-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) 2.75 6.67 -39.03 3 4 1 49 276.404 4 ↓

Analogs

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Popular Name: 5-bromo-2-[(4R)-4-methylazepan-1-yl]aniline 5-bromo-2-[(4R)-4-methylazepan-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) 3.68 7.65 -1.39 2 2 0 29 283.213 1 ↓
Lo Low (pH 4.5-6) 3.68 7.6 -31.19 3 2 1 30 284.221 1 ↓

Analogs

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Popular Name: 5-bromo-2-[(4S)-4-methylazepan-1-yl]aniline 5-bromo-2-[(4S)-4-methylazepan-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) 3.68 7.64 -1.33 2 2 0 29 283.213 1 ↓
Lo Low (pH 4.5-6) 3.68 7.5 -31.23 3 2 1 30 284.221 1 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)-4-chloro-phenyl]methanamine [2-(azepan-1-yl)-4-chloro-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) 3.24 6.87 -47.42 3 2 1 31 239.77 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-chloro-benzoic 2-(azepan-1-yl)-4-chloro-benzoic

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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) 4.15 9.8 -45.69 0 3 -1 43 252.721 2 ↓
Lo Low (pH 4.5-6) 4.15 9.36 -30.38 1 3 0 45 253.729 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-chloro-benzenecarbothioamide 2-(azepan-1-yl)-4-chloro-benzene…

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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) 3.86 8.16 -8.01 2 2 0 29 268.813 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-chloro-benzamidine 2-(azepan-1-yl)-4-chloro-benzami…

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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) 2.44 6.61 -33.62 4 3 1 55 252.769 2 ↓
Hi High (pH 8-9.5) 2.44 7.54 -3.08 3 3 0 53 251.761 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-chloro-N'-hydroxy-benzamidine 2-(azepan-1-yl)-4-chloro-N'-hydr…

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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) 2.37 5.55 -4.68 3 4 0 62 267.76 2 ↓
Lo Low (pH 4.5-6) 2.37 5.48 -34.43 4 4 1 63 268.768 2 ↓

Analogs

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Popular Name: [4-(azepan-1-yl)-3-chloro-phenyl]methanamine [4-(azepan-1-yl)-3-chloro-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) 3.24 6.95 -46.21 3 2 1 31 239.77 2 ↓
Hi High (pH 8-9.5) 3.24 6.54 -2.15 2 2 0 29 238.762 2 ↓

Analogs

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Popular Name: 4-(azepan-1-yl)-3-chloro-benzonitrile 4-(azepan-1-yl)-3-chloro-benzoni…

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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) 3.81 9.3 -3.68 0 2 0 27 234.73 1 ↓

Parameters Provided:

ring.id = 19727
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 = 19727 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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