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29588957
29588957

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Popular Name: 1-(3-methyl-5-nitro-imidazol-4-yl)piperidin-4-amine 1-(3-methyl-5-nitro-imidazol-4-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) -0.43 6.47 -63.88 3 7 1 95 226.26 2 ↓
Lo Low (pH 4.5-6) -0.43 6.95 -102.37 4 7 2 96 227.268 2 ↓

Analogs

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Popular Name: 4-methyl-1-(3-methyl-5-nitro-imidazol-4-yl)piperidine-4-carboxylic 4-methyl-1-(3-methyl-5-nitro-imi…

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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) 0.57 10.03 -49.95 0 8 -1 107 267.265 3 ↓
Mid Mid (pH 6-8) 0.57 10.49 -67.6 1 8 0 108 268.273 3 ↓

Analogs

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Popular Name: 4-ethyl-1-(3-methyl-5-nitro-imidazol-4-yl)piperidine-4-carboxylic 4-ethyl-1-(3-methyl-5-nitro-imid…

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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 10.52 -48.83 0 8 -1 107 281.292 4 ↓
Mid Mid (pH 6-8) 0.90 10.98 -66.32 1 8 0 108 282.3 4 ↓

Analogs

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Popular Name: 1-(3-methyl-5-nitro-imidazol-4-yl)-4-propyl-piperidine-4-carboxylic 1-(3-methyl-5-nitro-imidazol-4-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) 1.46 11.25 -49.02 0 8 -1 107 295.319 5 ↓
Mid Mid (pH 6-8) 1.46 11.71 -66.43 1 8 0 108 296.327 5 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(3-methyl-5-nitro-imidazol-4-yl)piperidine-3-carboxylic (3S)-3-methyl-1-(3-methyl-5-nitr…

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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) 0.57 9.83 -59.93 0 8 -1 107 267.265 3 ↓
Lo Low (pH 4.5-6) 0.57 10.3 -74.26 1 8 0 108 268.273 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(3-methyl-5-nitro-imidazol-4-yl)piperidine-3-carboxylic (3R)-3-methyl-1-(3-methyl-5-nitr…

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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) 0.57 10.03 -56.94 0 8 -1 107 267.265 3 ↓
Lo Low (pH 4.5-6) 0.57 10.53 -71.42 1 8 0 108 268.273 3 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(3-methyl-5-nitro-imidazol-4-yl)piperidine-3-carboxylic (3S)-3-ethyl-1-(3-methyl-5-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) 0.90 10.33 -59.61 0 8 -1 107 281.292 4 ↓
Lo Low (pH 4.5-6) 0.90 10.8 -73.79 1 8 0 108 282.3 4 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(3-methyl-5-nitro-imidazol-4-yl)piperidine-3-carboxylic (3R)-3-ethyl-1-(3-methyl-5-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) 0.90 10.22 -43.09 0 8 -1 107 281.292 4 ↓
Lo Low (pH 4.5-6) 0.90 10.69 -42.89 1 8 0 108 282.3 4 ↓

Analogs

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Popular Name: (3S)-1-(3-methyl-5-nitro-imidazol-4-yl)-3-propyl-piperidine-3-carboxylic (3S)-1-(3-methyl-5-nitro-imidazo…

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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) 1.46 11.08 -60.6 0 8 -1 107 295.319 5 ↓
Lo Low (pH 4.5-6) 1.46 11.55 -74.94 1 8 0 108 296.327 5 ↓

Analogs

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Popular Name: (3R)-1-(3-methyl-5-nitro-imidazol-4-yl)-3-propyl-piperidine-3-carboxylic (3R)-1-(3-methyl-5-nitro-imidazo…

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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) 1.46 10.99 -43.37 0 8 -1 107 295.319 5 ↓
Lo Low (pH 4.5-6) 1.46 11.46 -42.76 1 8 0 108 296.327 5 ↓

Analogs

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Popular Name: [1-(3-methyl-5-nitro-imidazol-4-yl)-4-piperidyl]methanol [1-(3-methyl-5-nitro-imidazol-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) 0.44 6.55 -15.59 1 7 0 87 240.263 3 ↓
Mid Mid (pH 6-8) 0.44 7.02 -42.32 2 7 1 88 241.271 3 ↓

Analogs

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Popular Name: 2-[1-(3-methyl-5-nitro-imidazol-4-yl)-4-piperidyl]ethanamine 2-[1-(3-methyl-5-nitro-imidazol-…

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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) 0.33 7.84 -60.71 3 7 1 95 254.314 4 ↓
Mid Mid (pH 6-8) 0.33 8.32 -95.88 4 7 2 96 255.322 4 ↓

Analogs

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Popular Name: N-methyl-2-[1-(3-methyl-5-nitro-imidazol-4-yl)-4-piperidyl]ethanamine N-methyl-2-[1-(3-methyl-5-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) 1.31 9.72 -56.02 2 7 1 83 268.341 5 ↓
Mid Mid (pH 6-8) 1.31 10.17 -91.58 3 7 2 85 269.349 5 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-(3-methyl-5-nitro-imidazol-4-yl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(3-methyl-5-n…

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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) 1.25 9.04 -50.59 2 7 1 83 268.341 5 ↓
Lo Low (pH 4.5-6) 1.25 9.5 -99.87 3 7 2 85 269.349 5 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-(3-methyl-5-nitro-imidazol-4-yl)-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-(3-methyl-5-n…

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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) 1.25 9.05 -51.58 2 7 1 83 268.341 5 ↓
Lo Low (pH 4.5-6) 1.25 9.49 -100.28 3 7 2 85 269.349 5 ↓

Analogs

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Popular Name: N-[[1-(3-methyl-5-nitro-imidazol-4-yl)-4-piperidyl]methyl]acetamide N-[[1-(3-methyl-5-nitro-imidazol…

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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) 0.22 8.29 -19.55 1 8 0 96 281.316 4 ↓
Mid Mid (pH 6-8) 0.22 8.74 -46.91 2 8 1 97 282.324 4 ↓

Analogs

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Popular Name: N,N-dimethyl-1-[(2R)-1-(3-methyl-5-nitro-imidazol-4-yl)-2-piperidyl]methanamine N,N-dimethyl-1-[(2R)-1-(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) 1.23 10.47 -47.86 1 7 1 71 268.341 4 ↓
Lo Low (pH 4.5-6) 1.23 11.06 -104.18 2 7 2 73 269.349 4 ↓

Analogs

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Popular Name: N,N-dimethyl-1-[(2S)-1-(3-methyl-5-nitro-imidazol-4-yl)-2-piperidyl]methanamine N,N-dimethyl-1-[(2S)-1-(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) 1.23 10.58 -46.93 1 7 1 71 268.341 4 ↓
Lo Low (pH 4.5-6) 1.23 10.9 -96.64 2 7 2 73 269.349 4 ↓

Parameters Provided:

ring.id = 86221
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 = 86221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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