UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[(2R)-2-methylazepan-1-yl]-2-(2-thienyl)ethanamine (2S)-2-[(2R)-2-methylazepan-1-yl…

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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 4.16 -44.85 3 2 1 31 239.408 3 ↓
Hi High (pH 8-9.5) 2.37 3.34 -1.65 2 2 0 29 238.4 3 ↓
Lo Low (pH 4.5-6) 2.37 5.79 -118.55 4 2 2 32 240.416 3 ↓

Analogs

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Popular Name: (2S)-2-[(2S)-2-methylazepan-1-yl]-2-(2-thienyl)ethanamine (2S)-2-[(2S)-2-methylazepan-1-yl…

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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 4.53 -46.42 3 2 1 31 239.408 3 ↓
Hi High (pH 8-9.5) 2.37 4.41 -2.2 2 2 0 29 238.4 3 ↓
Lo Low (pH 4.5-6) 2.37 6.01 -118.06 4 2 2 32 240.416 3 ↓

Analogs

12954320
12954320
12954322
12954322

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Popular Name: (2R)-2-(azepan-1-yl)-2-(2-thienyl)acetic (2R)-2-(azepan-1-yl)-2-(2-thieny…

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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) 2.48 8.54 -25.92 1 3 0 45 239.34 3 ↓

Analogs

12954320
12954320
12954322
12954322

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Popular Name: (2S)-2-(azepan-1-yl)-2-(2-thienyl)acetic (2S)-2-(azepan-1-yl)-2-(2-thieny…

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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) 2.48 8.58 -27.13 1 3 0 45 239.34 3 ↓

Analogs

19201142
19201142

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Popular Name: (2R)-2-(azepan-1-yl)-2-(2-thienyl)acetonitrile (2R)-2-(azepan-1-yl)-2-(2-thieny…

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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) 3.02 6.24 -4.98 0 2 0 27 220.341 2 ↓

Analogs

19201142
19201142

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Popular Name: (2S)-2-(azepan-1-yl)-2-(2-thienyl)acetonitrile (2S)-2-(azepan-1-yl)-2-(2-thieny…

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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) 3.02 6.24 -5 0 2 0 27 220.341 2 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(3-methyl-2-thienyl)acetic (2R)-2-(azepan-1-yl)-2-(3-methyl…

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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) 2.86 9.15 -27.01 1 3 0 45 253.367 3 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(3-methyl-2-thienyl)acetic (2S)-2-(azepan-1-yl)-2-(3-methyl…

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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) 2.86 9.06 -26.42 1 3 0 45 253.367 3 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(3-methyl-2-thienyl)acetonitrile (2R)-2-(azepan-1-yl)-2-(3-methyl…

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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) 3.40 6.77 -4.9 0 2 0 27 234.368 2 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(3-methyl-2-thienyl)acetonitrile (2S)-2-(azepan-1-yl)-2-(3-methyl…

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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) 3.40 6.77 -5.01 0 2 0 27 234.368 2 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(5-methyl-2-thienyl)acetic (2R)-2-(azepan-1-yl)-2-(5-methyl…

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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) 2.70 9.37 -26 1 3 0 45 253.367 3 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(5-methyl-2-thienyl)acetic (2S)-2-(azepan-1-yl)-2-(5-methyl…

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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) 2.70 9.41 -27.03 1 3 0 45 253.367 3 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(5-methyl-2-thienyl)acetonitrile (2R)-2-(azepan-1-yl)-2-(5-methyl…

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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 7.07 -5.05 0 2 0 27 234.368 2 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(5-methyl-2-thienyl)acetonitrile (2S)-2-(azepan-1-yl)-2-(5-methyl…

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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 7.07 -5.1 0 2 0 27 234.368 2 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(4-bromo-2-thienyl)acetic (2R)-2-(azepan-1-yl)-2-(4-bromo-…

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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) 3.22 9.15 -25.57 1 3 0 45 318.236 3 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(4-bromo-2-thienyl)acetic (2S)-2-(azepan-1-yl)-2-(4-bromo-…

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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) 3.22 9.19 -26.67 1 3 0 45 318.236 3 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(4-bromo-2-thienyl)acetonitrile (2R)-2-(azepan-1-yl)-2-(4-bromo-…

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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) 3.76 6.85 -4.29 0 2 0 27 299.237 2 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(4-bromo-2-thienyl)acetonitrile (2S)-2-(azepan-1-yl)-2-(4-bromo-…

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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) 3.76 6.85 -4.48 0 2 0 27 299.237 2 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(5-bromo-2-thienyl)acetic (2R)-2-(azepan-1-yl)-2-(5-bromo-…

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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) 3.42 9.27 -24.94 1 3 0 45 318.236 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azepan-1-yl)-2-(5-bromo-2-thienyl)acetic (2S)-2-(azepan-1-yl)-2-(5-bromo-…

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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) 3.42 9.31 -26.06 1 3 0 45 318.236 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azepan-1-yl)-2-(5-bromo-2-thienyl)acetonitrile (2R)-2-(azepan-1-yl)-2-(5-bromo-…

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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) 3.95 6.96 -5.1 0 2 0 27 299.237 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azepan-1-yl)-2-(5-bromo-2-thienyl)acetonitrile (2S)-2-(azepan-1-yl)-2-(5-bromo-…

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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) 3.95 6.97 -5.12 0 2 0 27 299.237 2 ↓

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