UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 7.67 -8.84 0 7 0 74 359.373 9 ↓
Lo Low (pH 4.5-6) 2.33 9.98 -44.06 1 7 1 75 360.381 9 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 7.12 -9.32 0 7 0 74 359.373 9 ↓
Lo Low (pH 4.5-6) 2.33 9.38 -43.78 1 7 1 75 360.381 9 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.44 9.61 -48.89 1 6 1 52 377.431 6 ↓
Mid Mid (pH 6-8) 3.44 7.32 -10.23 0 6 0 51 376.423 6 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.04 9.59 -42.39 1 6 1 52 388.33 5 ↓
Mid Mid (pH 6-8) 3.04 7.28 -6.07 0 6 0 51 387.322 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.91 9.48 -42.39 1 6 1 52 343.879 5 ↓
Mid Mid (pH 6-8) 2.91 7.17 -6.18 0 6 0 51 342.871 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.63 10.23 -52.29 1 9 1 98 382.485 6 ↓
Mid Mid (pH 6-8) 2.63 7.95 -11.36 0 9 0 96 381.477 6 ↓

Analogs

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Popular Name: N-[1-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-4-piperidyl]-N-methyl-ethanesulfonamide N-[1-[(3,5-dimethyl-4-nitro-pyra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.90 3.99 -15.16 0 9 0 104 359.452 6 ↓
Lo Low (pH 4.5-6) 0.90 6.26 -59.58 1 9 1 105 360.46 6 ↓

Analogs

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Popular Name: N-methyl-N-[1-[(4-nitropyrazol-1-yl)methyl]-4-piperidyl]ethanesulfonamide N-methyl-N-[1-[(4-nitropyrazol-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) 0.46 3.45 -15.06 0 9 0 104 331.398 6 ↓
Lo Low (pH 4.5-6) 0.46 5.76 -62.31 1 9 1 105 332.406 6 ↓

Analogs

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Popular Name: N-[1-[(4-bromopyrazol-1-yl)methyl]-4-piperidyl]-N-methyl-ethanesulfonamide N-[1-[(4-bromopyrazol-1-yl)methy…

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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) 1.31 3.32 -11.36 0 6 0 58 365.297 5 ↓
Lo Low (pH 4.5-6) 1.31 5.63 -51.26 1 6 1 60 366.305 5 ↓

Analogs

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Popular Name: N-ethyl-N-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[[3-(trifluoromethy…

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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) 1.71 3.47 -13.77 0 6 0 58 354.398 6 ↓
Lo Low (pH 4.5-6) 1.71 5.75 -57.41 1 6 1 60 355.406 6 ↓

Analogs

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Popular Name: N-[1-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-4-piperidyl]-N-ethyl-methanesulfonamide N-[1-[(3,5-dimethyl-4-nitro-pyra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.90 4.3 -17.51 0 9 0 104 359.452 6 ↓
Lo Low (pH 4.5-6) 0.90 6.61 -63.59 1 9 1 105 360.46 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 5.08 -15.88 1 9 0 105 376.211 6 ↓
Mid Mid (pH 6-8) 3.65 7.37 -63.84 2 9 1 106 377.219 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 4.78 -18.59 1 9 0 105 376.211 6 ↓
Mid Mid (pH 6-8) 3.65 7.05 -65.81 2 9 1 106 377.219 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.96 5.16 -7.88 0 6 0 57 317.336 7 ↓
Mid Mid (pH 6-8) 0.96 7.48 -43.09 1 6 1 58 318.344 7 ↓

Analogs

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Popular Name: methyl 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) 2.31 6.21 -9.71 0 5 0 47 319.327 5 ↓
Lo Low (pH 4.5-6) 2.31 8.48 -47.8 1 5 1 49 320.335 5 ↓

Analogs

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Popular Name: methyl 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) 2.31 6.72 -9.01 0 5 0 47 319.327 5 ↓
Lo Low (pH 4.5-6) 2.31 9.04 -47.6 1 5 1 49 320.335 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 6.72 -10.79 0 5 0 47 344.253 5 ↓
Lo Low (pH 4.5-6) 2.60 9.01 -48.56 1 5 1 49 345.261 5 ↓

Analogs

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Popular Name: N-[[1-[(5-nitropyrazol-1-yl)methyl]-4-piperidyl]methyl]acetamide N-[[1-[(5-nitropyrazol-1-yl)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) 0.41 3.79 -13.07 1 8 0 96 281.316 5 ↓
Mid Mid (pH 6-8) 0.41 6.05 -46.3 2 8 1 97 282.324 5 ↓

Analogs

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Popular Name: 1-[(4-chloropyrazol-1-yl)methyl]piperidine-4-carboxamide 1-[(4-chloropyrazol-1-yl)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) 0.52 1.29 -12.77 2 5 0 64 242.71 3 ↓
Mid Mid (pH 6-8) 0.52 3.61 -50.73 3 5 1 65 243.718 3 ↓

Analogs

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Popular Name: 1-[(4-bromopyrazol-1-yl)methyl]piperidine-4-carboxamide 1-[(4-bromopyrazol-1-yl)methyl]p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 1.39 -12.72 2 5 0 64 287.161 3 ↓
Mid Mid (pH 6-8) 0.65 3.72 -50.79 3 5 1 65 288.169 3 ↓

Analogs

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Popular Name: 1-[(4-chloropyrazol-1-yl)methyl]-N-propyl-piperidine-4-carboxamide 1-[(4-chloropyrazol-1-yl)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) 1.77 4.39 -12.38 1 5 0 50 284.791 5 ↓
Mid Mid (pH 6-8) 1.77 6.72 -50.92 2 5 1 51 285.799 5 ↓

Analogs

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Popular Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-propyl-piperidine-4-carboxamide 1-[(4-bromopyrazol-1-yl)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) 1.90 4.5 -12.29 1 5 0 50 329.242 5 ↓
Mid Mid (pH 6-8) 1.90 6.82 -50.93 2 5 1 51 330.25 5 ↓

Analogs

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Popular Name: 1-[(4-chloropyrazol-1-yl)methyl]-N-ethyl-piperidine-4-carboxamide 1-[(4-chloropyrazol-1-yl)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) 1.26 3.63 -12.49 1 5 0 50 270.764 4 ↓
Mid Mid (pH 6-8) 1.26 5.95 -50.73 2 5 1 51 271.772 4 ↓

Analogs

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Popular Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-piperidine-4-carboxamide 1-[(4-bromopyrazol-1-yl)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) 1.40 3.73 -12.4 1 5 0 50 315.215 4 ↓
Mid Mid (pH 6-8) 1.40 6.06 -50.76 2 5 1 51 316.223 4 ↓

Analogs

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Popular Name: N-[(3R)-1-[(4-chloropyrazol-1-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3R)-1-[(4-chloropyrazol-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) 0.56 0.54 -12.95 1 6 0 67 292.792 4 ↓
Mid Mid (pH 6-8) 0.56 2.84 -50.69 2 6 1 68 293.8 4 ↓

Analogs

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Popular Name: N-[(3S)-1-[(4-chloropyrazol-1-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(4-chloropyrazol-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) 0.56 0.3 -13.71 1 6 0 67 292.792 4 ↓
Mid Mid (pH 6-8) 0.56 2.58 -56.09 2 6 1 68 293.8 4 ↓

Analogs

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Popular Name: N-[(3R)-1-[(4-bromopyrazol-1-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3R)-1-[(4-bromopyrazol-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) 0.69 0.64 -12.88 1 6 0 67 337.243 4 ↓
Mid Mid (pH 6-8) 0.69 2.95 -50.78 2 6 1 68 338.251 4 ↓

Analogs

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Popular Name: N-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(4-bromopyrazol-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) 0.69 0.41 -13.71 1 6 0 67 337.243 4 ↓
Mid Mid (pH 6-8) 0.69 2.68 -56.18 2 6 1 68 338.251 4 ↓

Analogs

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Popular Name: N-[1-[(4-chloropyrazol-1-yl)methyl]-4-piperidyl]propane-1-sulfonamide N-[1-[(4-chloropyrazol-1-yl)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) 1.44 1.99 -13.98 1 6 0 67 320.846 6 ↓
Mid Mid (pH 6-8) 1.44 4.28 -53.9 2 6 1 68 321.854 6 ↓

Analogs

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Popular Name: N-[1-[(4-bromopyrazol-1-yl)methyl]-4-piperidyl]propane-1-sulfonamide N-[1-[(4-bromopyrazol-1-yl)methy…

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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) 1.57 2.1 -13.91 1 6 0 67 365.297 6 ↓
Mid Mid (pH 6-8) 1.57 4.39 -53.93 2 6 1 68 366.305 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 3.35 -9.97 1 6 0 59 286.763 5 ↓
Mid Mid (pH 6-8) 3.43 5.63 -48.55 2 6 1 61 287.771 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 3.05 -11.51 1 6 0 59 286.763 5 ↓
Mid Mid (pH 6-8) 3.43 5.31 -49.83 2 6 1 61 287.771 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 3.45 -9.9 1 6 0 59 331.214 5 ↓
Mid Mid (pH 6-8) 3.57 5.74 -48.59 2 6 1 61 332.222 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 3.15 -11.43 1 6 0 59 331.214 5 ↓
Mid Mid (pH 6-8) 3.57 5.42 -49.84 2 6 1 61 332.222 5 ↓

Analogs

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Popular Name: 2-[1-[(4-chloropyrazol-1-yl)methyl]-4-piperidyl]acetamide 2-[1-[(4-chloropyrazol-1-yl)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) 0.97 1.71 -9.43 2 5 0 64 256.737 4 ↓
Mid Mid (pH 6-8) 0.97 4.02 -41.82 3 5 1 65 257.745 4 ↓

Analogs

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Popular Name: 2-[1-[(4-bromopyrazol-1-yl)methyl]-4-piperidyl]acetamide 2-[1-[(4-bromopyrazol-1-yl)methy…

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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) 1.10 1.83 -9.34 2 5 0 64 301.188 4 ↓
Mid Mid (pH 6-8) 1.10 4.11 -41.86 3 5 1 65 302.196 4 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(4-chloropyrazol-1-yl)methyl]-3-piperidyl]methyl]methanesulfonamide N-[[(3R)-1-[(4-chloropyrazol-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 1.39 -15.34 1 6 0 67 306.819 5 ↓
Mid Mid (pH 6-8) 0.94 3.71 -55.36 2 6 1 68 307.827 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(4-chloropyrazol-1-yl)methyl]-3-piperidyl]methyl]methanesulfonamide N-[[(3S)-1-[(4-chloropyrazol-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 1.1 -15.83 1 6 0 67 306.819 5 ↓
Mid Mid (pH 6-8) 0.94 3.37 -53.91 2 6 1 68 307.827 5 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(4-bromopyrazol-1-yl)methyl]-3-piperidyl]methyl]methanesulfonamide N-[[(3R)-1-[(4-bromopyrazol-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) 1.07 1.5 -15.23 1 6 0 67 351.27 5 ↓
Mid Mid (pH 6-8) 1.07 3.81 -55.35 2 6 1 68 352.278 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(4-bromopyrazol-1-yl)methyl]-3-piperidyl]methyl]methanesulfonamide N-[[(3S)-1-[(4-bromopyrazol-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) 1.07 1.2 -15.75 1 6 0 67 351.27 5 ↓
Mid Mid (pH 6-8) 1.07 3.48 -53.93 2 6 1 68 352.278 5 ↓

Analogs

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Popular Name: N-[[1-[(4-chloropyrazol-1-yl)methyl]-4-piperidyl]methyl]acetamide N-[[1-[(4-chloropyrazol-1-yl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.93 3.68 -12.14 1 5 0 50 270.764 4 ↓
Mid Mid (pH 6-8) 0.93 6 -50.95 2 5 1 51 271.772 4 ↓

Analogs

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Popular Name: N-[[1-[(4-bromopyrazol-1-yl)methyl]-4-piperidyl]methyl]acetamide N-[[1-[(4-bromopyrazol-1-yl)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) 1.06 3.78 -12.06 1 5 0 50 315.215 4 ↓
Mid Mid (pH 6-8) 1.06 6.11 -50.95 2 5 1 51 316.223 4 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 5.66 -46.46 2 6 1 61 287.771 5 ↓
Mid Mid (pH 6-8) 3.43 3.34 -8.4 1 6 0 59 286.763 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 5.77 -46.51 2 6 1 61 332.222 5 ↓
Mid Mid (pH 6-8) 3.57 3.44 -8.28 1 6 0 59 331.214 5 ↓

Parameters Provided:

ring.id = 188805
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 = 188805 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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