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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3R)-1-(2-ethylsulfonylethyl)-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2S,3R)-1-(2-ethylsulfonylethyl)…

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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) -0.58 3.87 -50.1 0 8 -1 112 342.397 6 ↓

Analogs

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Popular Name: (2R,3R)-1-(2-ethylsulfonylethyl)-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2R,3R)-1-(2-ethylsulfonylethyl)…

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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) -0.58 3.93 -52.1 0 8 -1 112 342.397 6 ↓

Analogs

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Popular Name: (2S,3S)-1-(2-ethylsulfonylethyl)-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2S,3S)-1-(2-ethylsulfonylethyl)…

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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) -0.58 3.61 -48.86 0 8 -1 112 342.397 6 ↓

Analogs

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Popular Name: (2R,3S)-1-(2-ethylsulfonylethyl)-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2R,3S)-1-(2-ethylsulfonylethyl)…

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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) -0.58 3.26 -52.26 0 8 -1 112 342.397 6 ↓

Analogs

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Popular Name: (5R,6R)-5-amino-1-tert-butyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (5R,6R)-5-amino-1-tert-butyl-6-(…

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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) 0.07 3.17 -59.74 3 5 1 66 251.354 2 ↓
Hi High (pH 8-9.5) 0.07 2.6 -9.44 2 5 0 64 250.346 2 ↓

Analogs

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Popular Name: (5R,6S)-5-amino-1-tert-butyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (5R,6S)-5-amino-1-tert-butyl-6-(…

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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) 0.07 2.43 -59 3 5 1 66 251.354 2 ↓
Hi High (pH 8-9.5) 0.07 2.14 -9.34 2 5 0 64 250.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-1-tert-butyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (5S,6R)-5-amino-1-tert-butyl-6-(…

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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) 0.07 2.4 -59.09 3 5 1 66 251.354 2 ↓
Hi High (pH 8-9.5) 0.07 2.09 -8.45 2 5 0 64 250.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-tert-butyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (5S,6S)-5-amino-1-tert-butyl-6-(…

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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) 0.07 2.72 -49.82 3 5 1 66 251.354 2 ↓
Hi High (pH 8-9.5) 0.07 2.4 -9.85 2 5 0 64 250.346 2 ↓

Analogs

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Popular Name: (5R,6R)-5-amino-1-tert-butyl-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5R,6R)-5-amino-1-tert-butyl-6-(…

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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 3.85 -58.82 3 5 1 66 279.408 2 ↓
Hi High (pH 8-9.5) 0.52 4.12 -9.37 2 5 0 64 278.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-1-tert-butyl-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5R,6S)-5-amino-1-tert-butyl-6-(…

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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 3.5 -58.03 3 5 1 66 279.408 2 ↓
Hi High (pH 8-9.5) 0.52 3.22 -9.52 2 5 0 64 278.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-1-tert-butyl-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5S,6R)-5-amino-1-tert-butyl-6-(…

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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 3.52 -57.28 3 5 1 66 279.408 2 ↓
Hi High (pH 8-9.5) 0.52 3.22 -8.09 2 5 0 64 278.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-tert-butyl-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5S,6S)-5-amino-1-tert-butyl-6-(…

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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 4.24 -50.33 3 5 1 66 279.408 2 ↓
Hi High (pH 8-9.5) 0.52 4.04 -7.72 2 5 0 64 278.4 2 ↓

Analogs

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Popular Name: (5R,6R)-5-amino-1-isobutyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (5R,6R)-5-amino-1-isobutyl-6-(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) 0.01 3.82 -60.35 3 5 1 66 251.354 3 ↓
Hi High (pH 8-9.5) 0.01 3.59 -9.9 2 5 0 64 250.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-1-isobutyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (5R,6S)-5-amino-1-isobutyl-6-(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) 0.01 3.56 -60.18 3 5 1 66 251.354 3 ↓
Hi High (pH 8-9.5) 0.01 3.28 -10.64 2 5 0 64 250.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-1-isobutyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (5S,6R)-5-amino-1-isobutyl-6-(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) 0.01 3.48 -60.07 3 5 1 66 251.354 3 ↓
Hi High (pH 8-9.5) 0.01 3.19 -8.92 2 5 0 64 250.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-isobutyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (5S,6S)-5-amino-1-isobutyl-6-(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) 0.01 3.83 -50.66 3 5 1 66 251.354 3 ↓
Hi High (pH 8-9.5) 0.01 3.5 -11.15 2 5 0 64 250.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-5-amino-1-isobutyl-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5R,6R)-5-amino-1-isobutyl-6-(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) 0.45 3.99 -58.74 3 5 1 66 279.408 3 ↓
Hi High (pH 8-9.5) 0.45 5.43 -10.07 2 5 0 64 278.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-1-isobutyl-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5R,6S)-5-amino-1-isobutyl-6-(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) 0.45 4.83 -58.54 3 5 1 66 279.408 3 ↓
Hi High (pH 8-9.5) 0.45 4.57 -10.7 2 5 0 64 278.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-1-isobutyl-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5S,6R)-5-amino-1-isobutyl-6-(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) 0.45 4.01 -56.12 3 5 1 66 279.408 3 ↓
Hi High (pH 8-9.5) 0.45 4.79 -8.68 2 5 0 64 278.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-isobutyl-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5S,6S)-5-amino-1-isobutyl-6-(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) 0.45 5.53 -49.92 3 5 1 66 279.408 3 ↓
Hi High (pH 8-9.5) 0.45 5.2 -8.68 2 5 0 64 278.4 3 ↓

Analogs

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Popular Name: (5R,6R)-5-amino-1-(2-methoxyethyl)-6-(1-methylpyrazol-4-yl)piperidin-2-one (5R,6R)-5-amino-1-(2-methoxyethy…

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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) -1.13 2.25 -62.33 3 6 1 75 253.326 4 ↓
Hi High (pH 8-9.5) -1.13 1.44 -9.79 2 6 0 73 252.318 4 ↓

Analogs

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Popular Name: (5R,6S)-5-amino-1-(2-methoxyethyl)-6-(1-methylpyrazol-4-yl)piperidin-2-one (5R,6S)-5-amino-1-(2-methoxyethy…

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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) -1.13 2.21 -61.82 3 6 1 75 253.326 4 ↓
Hi High (pH 8-9.5) -1.13 1.93 -12.28 2 6 0 73 252.318 4 ↓

Analogs

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Popular Name: (5S,6R)-5-amino-1-(2-methoxyethyl)-6-(1-methylpyrazol-4-yl)piperidin-2-one (5S,6R)-5-amino-1-(2-methoxyethy…

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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) -1.13 1.31 -56.26 3 6 1 75 253.326 4 ↓
Hi High (pH 8-9.5) -1.13 1 -9.08 2 6 0 73 252.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-(2-methoxyethyl)-6-(1-methylpyrazol-4-yl)piperidin-2-one (5S,6S)-5-amino-1-(2-methoxyethy…

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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) -1.13 2.5 -51.75 3 6 1 75 253.326 4 ↓
Hi High (pH 8-9.5) -1.13 2.16 -12.97 2 6 0 73 252.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-5-amino-1-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5R,6R)-5-amino-1-(2-methoxyethy…

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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) -0.68 3.09 -60.69 3 6 1 75 281.38 4 ↓
Hi High (pH 8-9.5) -0.68 4.19 -11.46 2 6 0 73 280.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-1-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5R,6S)-5-amino-1-(2-methoxyethy…

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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) -0.68 3.56 -60.35 3 6 1 75 281.38 4 ↓
Hi High (pH 8-9.5) -0.68 3.27 -12.29 2 6 0 73 280.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-1-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5S,6R)-5-amino-1-(2-methoxyethy…

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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) -0.68 3.04 -57.81 3 6 1 75 281.38 4 ↓
Hi High (pH 8-9.5) -0.68 2.75 -10.36 2 6 0 73 280.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)piperidin-2-one (5S,6S)-5-amino-1-(2-methoxyethy…

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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) -0.68 4.24 -51.66 3 6 1 75 281.38 4 ↓
Hi High (pH 8-9.5) -0.68 3.91 -10.45 2 6 0 73 280.372 4 ↓

Parameters Provided:

ring.id = 377960
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 = 377960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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