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Analogs

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Popular Name: (2R,4R)-2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]tetrahydropyran-4-amine (2R,4R)-2-methyl-N-[(1S)-1-(4-me…

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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 5.15 -43.33 2 5 1 57 225.316 3 ↓
Hi High (pH 8-9.5) 0.42 4.43 -12.19 1 5 0 52 224.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]tetrahydropyran-4-amine (2S,4R)-2-methyl-N-[(1S)-1-(4-me…

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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 4.89 -43 2 5 1 57 225.316 3 ↓
Hi High (pH 8-9.5) 0.42 4.16 -12.2 1 5 0 52 224.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]tetrahydropyran-4-amine (2R,4S)-2-methyl-N-[(1S)-1-(4-me…

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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 5.13 -43.03 2 5 1 57 225.316 3 ↓
Hi High (pH 8-9.5) 0.42 4.13 -12.07 1 5 0 52 224.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]tetrahydropyran-4-amine (2S,4S)-2-methyl-N-[(1S)-1-(4-me…

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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 5.41 -43.35 2 5 1 57 225.316 3 ↓
Hi High (pH 8-9.5) 0.42 4.4 -12.15 1 5 0 52 224.308 3 ↓

Analogs

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Popular Name: (4R)-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (4R)-2,2-dimethyl-N-[(4-methyl-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) 0.31 5.49 -50.65 2 5 1 57 225.316 3 ↓
Hi High (pH 8-9.5) 0.31 4.32 -10.66 1 5 0 52 224.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (4S)-2,2-dimethyl-N-[(4-methyl-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) 0.31 5.49 -49.29 2 5 1 57 225.316 3 ↓
Hi High (pH 8-9.5) 0.31 4.29 -10.26 1 5 0 52 224.308 3 ↓

Analogs

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Popular Name: (2R,4R)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (2R,4R)-2-ethyl-N-[(4-methyl-1,2…

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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) 0.36 5.93 -50.54 2 5 1 57 225.316 4 ↓
Hi High (pH 8-9.5) 0.36 4.75 -10.5 1 5 0 52 224.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (2S,4R)-2-ethyl-N-[(4-methyl-1,2…

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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) 0.36 6.12 -50.27 2 5 1 57 225.316 4 ↓
Hi High (pH 8-9.5) 0.36 5.02 -10.44 1 5 0 52 224.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (2R,4S)-2-ethyl-N-[(4-methyl-1,2…

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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) 0.36 6.06 -47.66 2 5 1 57 225.316 4 ↓
Hi High (pH 8-9.5) 0.36 5.22 -10.01 1 5 0 52 224.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (2S,4S)-2-ethyl-N-[(4-methyl-1,2…

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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) 0.36 5.94 -49.15 2 5 1 57 225.316 4 ↓
Hi High (pH 8-9.5) 0.36 4.73 -10.21 1 5 0 52 224.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (2R,4R)-2-methyl-N-[(4-methyl-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) -0.14 5.11 -50.4 2 5 1 57 211.289 3 ↓
Hi High (pH 8-9.5) -0.14 3.92 -10.69 1 5 0 52 210.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (2S,4R)-2-methyl-N-[(4-methyl-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) -0.14 4.83 -49.92 2 5 1 57 211.289 3 ↓
Hi High (pH 8-9.5) -0.14 3.66 -10.59 1 5 0 52 210.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (2R,4S)-2-methyl-N-[(4-methyl-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) -0.14 4.84 -48.66 2 5 1 57 211.289 3 ↓
Hi High (pH 8-9.5) -0.14 3.64 -10.28 1 5 0 52 210.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]tetrahydropyran-4-amine (2S,4S)-2-methyl-N-[(4-methyl-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) -0.14 5.12 -48.93 2 5 1 57 211.289 3 ↓
Hi High (pH 8-9.5) -0.14 3.91 -10.39 1 5 0 52 210.281 3 ↓

Parameters Provided:

ring.id = 483953
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 = 483953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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