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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(morpholinomethyl)-N-sec-butyl-isoxazole-3-carboxamide 5-(morpholinomethyl)-N-sec-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) 0.95 1.97 -8.31 1 6 0 68 267.329 5 ↓
Mid Mid (pH 6-8) 0.95 4.31 -46.37 2 6 1 69 268.337 5 ↓

Analogs

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Popular Name: 5-(morpholinomethyl)-N-sec-butyl-isoxazole-3-carboxamide 5-(morpholinomethyl)-N-sec-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) 0.95 1.97 -8.32 1 6 0 68 267.329 5 ↓
Mid Mid (pH 6-8) 0.95 4.31 -46.34 2 6 1 69 268.337 5 ↓

Analogs

20995769
20995769

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Popular Name: N-(2-dimethylaminoethyl)-5-(morpholinomethyl)isoxazole-3-carboxamide N-(2-dimethylaminoethyl)-5-(morp…

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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) -0.23 1.59 -42.16 2 7 1 72 283.352 6 ↓
Hi High (pH 8-9.5) -0.23 -0.95 -8.62 1 7 0 71 282.344 6 ↓
Mid Mid (pH 6-8) -0.23 3.94 -91.41 3 7 2 73 284.36 6 ↓

Analogs

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Popular Name: N-isopropyl-5-(morpholinomethyl)isoxazole-3-carboxamide N-isopropyl-5-(morpholinomethyl)…

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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) 0.42 1.02 -8.53 1 6 0 68 253.302 4 ↓
Mid Mid (pH 6-8) 0.42 3.36 -46.6 2 6 1 69 254.31 4 ↓

Analogs

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Popular Name: 5-(morpholinomethyl)-N-propyl-isoxazole-3-carboxamide 5-(morpholinomethyl)-N-propyl-is…

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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) 0.62 0.94 -8.25 1 6 0 68 253.302 5 ↓
Mid Mid (pH 6-8) 0.62 3.29 -46.85 2 6 1 69 254.31 5 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-5-(morpholinomethyl)isoxazole-3-carboxamide N-(2-methoxyethyl)-5-(morpholino…

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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) -0.27 -0.75 -9.23 1 7 0 77 269.301 6 ↓
Mid Mid (pH 6-8) -0.27 1.6 -47.04 2 7 1 78 270.309 6 ↓

Analogs

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Popular Name: N-[[5-(morpholinomethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(morpholinomethyl)isoxazol…

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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) 0.48 1.55 -42.79 2 5 1 55 226.3 5 ↓
Hi High (pH 8-9.5) 0.48 0.17 -6.13 1 5 0 51 225.292 5 ↓
Mid Mid (pH 6-8) 0.48 3.83 -98.44 3 5 2 56 227.308 5 ↓

Analogs

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Popular Name: N-[[5-(morpholinomethyl)isoxazol-3-yl]methyl]propan-1-amine N-[[5-(morpholinomethyl)isoxazol…

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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) 0.99 2.3 -43.62 2 5 1 55 240.327 6 ↓
Mid Mid (pH 6-8) 0.99 4.58 -99.91 3 5 2 56 241.335 6 ↓

Analogs

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Popular Name: N-[[5-(morpholinomethyl)isoxazol-3-yl]methyl]propan-2-amine N-[[5-(morpholinomethyl)isoxazol…

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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) 0.78 2.06 -40.67 2 5 1 55 240.327 5 ↓
Hi High (pH 8-9.5) 0.78 0.88 -6 1 5 0 51 239.319 5 ↓
Mid Mid (pH 6-8) 0.78 4.34 -96.83 3 5 2 56 241.335 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-(morpholinomethyl)isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-(morpholinomethyl…

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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) 1.29 2.5 -39.01 2 5 1 55 254.354 5 ↓
Hi High (pH 8-9.5) 1.29 1.26 -5.84 1 5 0 51 253.346 5 ↓
Mid Mid (pH 6-8) 1.29 4.78 -96.03 3 5 2 56 255.362 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-(morpholinomethyl)isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-(morpholinomethyl…

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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) 1.23 3 -43.78 2 5 1 55 254.354 6 ↓
Mid Mid (pH 6-8) 1.23 5.28 -100.62 3 5 2 56 255.362 6 ↓

Analogs

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Popular Name: 1-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(2S,6R)-2,6-dimethylmorph…

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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) 0.84 2.12 -44.86 2 5 1 55 240.327 4 ↓
Hi High (pH 8-9.5) 0.84 0.67 -7.77 1 5 0 51 239.319 4 ↓
Mid Mid (pH 6-8) 0.84 4.41 -99.9 3 5 2 56 241.335 4 ↓

Analogs

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Popular Name: 1-[5-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(2S,6S)-2,6-dimethylmorph…

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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) 0.84 2.41 -44.38 2 5 1 55 240.327 4 ↓
Hi High (pH 8-9.5) 0.84 0.96 -7.45 1 5 0 51 239.319 4 ↓
Mid Mid (pH 6-8) 0.84 4.36 -99.58 3 5 2 56 241.335 4 ↓

Analogs

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Popular Name: 1-[5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(2R,6R)-2,6-dimethylmorph…

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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) 0.84 2.42 -44.19 2 5 1 55 240.327 4 ↓
Hi High (pH 8-9.5) 0.84 0.97 -7.36 1 5 0 51 239.319 4 ↓
Mid Mid (pH 6-8) 0.84 4.38 -99.53 3 5 2 56 241.335 4 ↓

Analogs

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Popular Name: N-[[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2S,6R)-2,6-dimethylmorp…

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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) 1.21 3.05 -42.92 2 5 1 55 254.354 5 ↓
Hi High (pH 8-9.5) 1.21 1.67 -5.98 1 5 0 51 253.346 5 ↓
Mid Mid (pH 6-8) 1.21 5.33 -99.98 3 5 2 56 255.362 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2R,6R)-2,6-dimethylmorp…

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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) 1.21 3.28 -43.28 2 5 1 55 254.354 5 ↓
Hi High (pH 8-9.5) 1.21 1.9 -5.9 1 5 0 51 253.346 5 ↓
Mid Mid (pH 6-8) 1.21 5.24 -99.5 3 5 2 56 255.362 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2S,6S)-2,6-dimethylmorp…

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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) 1.21 3.27 -43.5 2 5 1 55 254.354 5 ↓
Hi High (pH 8-9.5) 1.21 1.89 -6.09 1 5 0 51 253.346 5 ↓
Mid Mid (pH 6-8) 1.21 5.23 -99.54 3 5 2 56 255.362 5 ↓

Analogs

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Popular Name: N-[[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2S,6R)-2,6-dimethylmorp…

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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 3.8 -43.71 2 5 1 55 268.381 6 ↓
Mid Mid (pH 6-8) 1.71 6.08 -101.44 3 5 2 56 269.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2R,6R)-2,6-dimethylmorp…

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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 4.03 -44.15 2 5 1 55 268.381 6 ↓
Mid Mid (pH 6-8) 1.71 5.99 -100.98 3 5 2 56 269.389 6 ↓

Analogs

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Popular Name: N-[[5-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2S,6S)-2,6-dimethylmorp…

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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 4.08 -43.64 2 5 1 55 268.381 6 ↓
Mid Mid (pH 6-8) 1.71 6.06 -100.67 3 5 2 56 269.389 6 ↓

Analogs

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Popular Name: N-[[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2S,6R)-2,6-dimethylmorp…

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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) 1.51 3.5 -42.57 2 5 1 55 268.381 5 ↓
Hi High (pH 8-9.5) 1.51 2.29 -7.53 1 5 0 51 267.373 5 ↓
Mid Mid (pH 6-8) 1.51 5.79 -98.28 3 5 2 56 269.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2S,6S)-2,6-dimethylmorp…

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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) 1.51 3.79 -42.12 2 5 1 55 268.381 5 ↓
Hi High (pH 8-9.5) 1.51 2.57 -7.24 1 5 0 51 267.373 5 ↓
Mid Mid (pH 6-8) 1.51 5.75 -97.94 3 5 2 56 269.389 5 ↓

Analogs

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Popular Name: N-[[5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2R,6R)-2,6-dimethylmorp…

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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) 1.51 3.79 -41.9 2 5 1 55 268.381 5 ↓
Hi High (pH 8-9.5) 1.51 2.58 -7.05 1 5 0 51 267.373 5 ↓
Mid Mid (pH 6-8) 1.51 5.77 -97.93 3 5 2 56 269.389 5 ↓

Analogs

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Popular Name: N-[[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[(2S,6R)-2,6-dimethylmorp…

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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) 2.02 3.93 -40.18 2 5 1 55 282.408 5 ↓
Hi High (pH 8-9.5) 2.02 2.69 -7.28 1 5 0 51 281.4 5 ↓
Mid Mid (pH 6-8) 2.02 6.19 -97.46 3 5 2 56 283.416 5 ↓

Analogs

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Popular Name: N-[[5-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[(2S,6S)-2,6-dimethylmorp…

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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) 2.02 4.21 -39.75 2 5 1 55 282.408 5 ↓
Hi High (pH 8-9.5) 2.02 2.98 -7 1 5 0 51 281.4 5 ↓
Mid Mid (pH 6-8) 2.02 6.16 -97.09 3 5 2 56 283.416 5 ↓

Analogs

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Popular Name: N-[[5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[(2R,6R)-2,6-dimethylmorp…

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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) 2.02 4.23 -39.6 2 5 1 55 282.408 5 ↓
Hi High (pH 8-9.5) 2.02 2.99 -6.87 1 5 0 51 281.4 5 ↓
Mid Mid (pH 6-8) 2.02 6.17 -97.08 3 5 2 56 283.416 5 ↓

Analogs

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Popular Name: N-[[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[(2S,6R)-2,6-dimethylmorp…

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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) 1.96 4.43 -44.7 2 5 1 55 282.408 6 ↓
Mid Mid (pH 6-8) 1.96 6.71 -101.78 3 5 2 56 283.416 6 ↓

Analogs

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Popular Name: N-[[5-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[(2S,6S)-2,6-dimethylmorp…

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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) 1.96 4.71 -44.25 2 5 1 55 282.408 6 ↓
Mid Mid (pH 6-8) 1.96 6.67 -101.42 3 5 2 56 283.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[(2R,6R)-2,6-dimethylmorp…

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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) 1.96 4.72 -44.06 2 5 1 55 282.408 6 ↓
Mid Mid (pH 6-8) 1.96 6.69 -101.44 3 5 2 56 283.416 6 ↓

Analogs

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Popular Name: [5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2S,6R)-2,6-dimethylmorphol…

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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 0.25 -50.45 3 5 1 66 226.3 3 ↓
Hi High (pH 8-9.5) 0.46 -0.15 -6.94 2 5 0 65 225.292 3 ↓
Mid Mid (pH 6-8) 0.46 2.53 -104.89 4 5 2 67 227.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2S,6S)-2,6-dimethylmorphol…

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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 0.54 -50.02 3 5 1 66 226.3 3 ↓
Hi High (pH 8-9.5) 0.46 0.13 -6.71 2 5 0 65 225.292 3 ↓
Mid Mid (pH 6-8) 0.46 2.49 -104.62 4 5 2 67 227.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2R,6R)-2,6-dimethylmorphol…

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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 0.55 -49.79 3 5 1 66 226.3 3 ↓
Hi High (pH 8-9.5) 0.46 0.14 -6.51 2 5 0 65 225.292 3 ↓
Mid Mid (pH 6-8) 0.46 2.51 -104.51 4 5 2 67 227.308 3 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(2R)-2-methylmor…

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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) 0.47 1.39 -44.47 2 5 1 55 226.3 4 ↓
Hi High (pH 8-9.5) 0.47 -0.07 -7.72 1 5 0 51 225.292 4 ↓
Mid Mid (pH 6-8) 0.47 3.66 -99.18 3 5 2 56 227.308 4 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(2S)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(2S)-2-methylmor…

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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) 0.47 1.44 -43.77 2 5 1 55 226.3 4 ↓
Hi High (pH 8-9.5) 0.47 -0.01 -7.5 1 5 0 51 225.292 4 ↓
Mid Mid (pH 6-8) 0.47 3.73 -99.29 3 5 2 56 227.308 4 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2R)-2-methylmorpholin-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) 0.85 2.25 -43.6 2 5 1 55 240.327 5 ↓
Hi High (pH 8-9.5) 0.85 0.87 -6.32 1 5 0 51 239.319 5 ↓
Mid Mid (pH 6-8) 0.85 4.52 -99.16 3 5 2 56 241.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2S)-2-methylmorpholin-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) 0.85 2.3 -42.86 2 5 1 55 240.327 5 ↓
Hi High (pH 8-9.5) 0.85 0.92 -6.07 1 5 0 51 239.319 5 ↓
Mid Mid (pH 6-8) 0.85 4.58 -99.24 3 5 2 56 241.335 5 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2R)-2-methylmorpholin-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) 1.35 3 -44.48 2 5 1 55 254.354 6 ↓
Mid Mid (pH 6-8) 1.35 5.27 -100.66 3 5 2 56 255.362 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2S)-2-methylmorpholin-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) 1.35 3.05 -43.68 2 5 1 55 254.354 6 ↓
Mid Mid (pH 6-8) 1.35 5.34 -100.77 3 5 2 56 255.362 6 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2R)-2-methylmorpholin-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) 1.14 2.76 -42.18 2 5 1 55 254.354 5 ↓
Hi High (pH 8-9.5) 1.14 1.55 -7.54 1 5 0 51 253.346 5 ↓
Mid Mid (pH 6-8) 1.14 5.04 -97.64 3 5 2 56 255.362 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2S)-2-methylmorpholin-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) 1.14 2.81 -41.45 2 5 1 55 254.354 5 ↓
Hi High (pH 8-9.5) 1.14 1.6 -7.28 1 5 0 51 253.346 5 ↓
Mid Mid (pH 6-8) 1.14 5.1 -97.73 3 5 2 56 255.362 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[[(2R)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-[[(2R)-2-methylmo…

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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) 1.66 3.2 -39.84 2 5 1 55 268.381 5 ↓
Hi High (pH 8-9.5) 1.66 1.96 -7.24 1 5 0 51 267.373 5 ↓
Mid Mid (pH 6-8) 1.66 5.45 -96.69 3 5 2 56 269.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-[[(2S)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-[[(2S)-2-methylmo…

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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) 1.66 3.23 -39.14 2 5 1 55 268.381 5 ↓
Hi High (pH 8-9.5) 1.66 2.01 -6.98 1 5 0 51 267.373 5 ↓
Mid Mid (pH 6-8) 1.66 5.51 -96.77 3 5 2 56 269.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-[[(2R)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-[[(2R)-2-methylmo…

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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) 1.59 3.69 -44.64 2 5 1 55 268.381 6 ↓
Mid Mid (pH 6-8) 1.59 5.97 -101.42 3 5 2 56 269.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-[[(2S)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-[[(2S)-2-methylmo…

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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) 1.59 3.74 -43.79 2 5 1 55 268.381 6 ↓
Mid Mid (pH 6-8) 1.59 6.03 -101.51 3 5 2 56 269.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2R)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2R)-2-methylmorpholin-4-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) 0.10 -0.49 -50.1 3 5 1 66 212.273 3 ↓
Hi High (pH 8-9.5) 0.10 -0.89 -6.99 2 5 0 65 211.265 3 ↓
Mid Mid (pH 6-8) 0.10 1.79 -104.16 4 5 2 67 213.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2S)-2-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2S)-2-methylmorpholin-4-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) 0.10 -0.43 -49.34 3 5 1 66 212.273 3 ↓
Hi High (pH 8-9.5) 0.10 -0.84 -6.69 2 5 0 65 211.265 3 ↓
Mid Mid (pH 6-8) 0.10 1.85 -104.23 4 5 2 67 213.281 3 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(3R)-3-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(3R)-3-methylmor…

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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) 0.44 1.24 -44.17 2 5 1 55 226.3 4 ↓
Mid Mid (pH 6-8) 0.44 3.43 -96.6 3 5 2 56 227.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-[[(3S)-3-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(3S)-3-methylmor…

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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) 0.44 1.29 -43.49 2 5 1 55 226.3 4 ↓
Mid Mid (pH 6-8) 0.44 3.49 -95.6 3 5 2 56 227.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3S)-3-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(3S)-3-methylmorpholin-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) 0.81 2.15 -42.66 2 5 1 55 240.327 5 ↓
Mid Mid (pH 6-8) 0.81 4.35 -95.58 3 5 2 56 241.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3R)-3-methylmorpholin-4-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(3R)-3-methylmorpholin-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) 0.81 2.1 -43.33 2 5 1 55 240.327 5 ↓
Mid Mid (pH 6-8) 0.81 4.29 -96.51 3 5 2 56 241.335 5 ↓

Parameters Provided:

ring.id = 93166
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 = 93166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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