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Analogs

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Popular Name: (1S)-N-methyl-1-(1-methylpyrazol-4-yl)-1-(2-naphthyl)methanamine (1S)-N-methyl-1-(1-methylpyrazol…

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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) 2.84 8.05 -45.24 2 3 1 34 252.341 3 ↓
Hi High (pH 8-9.5) 2.84 6.87 -7.6 1 3 0 30 251.333 3 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-(1-methylpyrazol-4-yl)-1-(2-naphthyl)methanamine (1R)-N-methyl-1-(1-methylpyrazol…

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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) 2.84 8.04 -45.37 2 3 1 34 252.341 3 ↓
Hi High (pH 8-9.5) 2.84 6.94 -7.63 1 3 0 30 251.333 3 ↓

Analogs

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Popular Name: (R)-(1-ethylpyrazol-4-yl)-(2-naphthyl)methanol (R)-(1-ethylpyrazol-4-yl)-(2-nap…

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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) 2.79 6.76 -9.51 1 3 0 38 252.317 3 ↓

Analogs

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Popular Name: (S)-(1-ethylpyrazol-4-yl)-(2-naphthyl)methanol (S)-(1-ethylpyrazol-4-yl)-(2-nap…

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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) 2.79 6.74 -9.38 1 3 0 38 252.317 3 ↓

Analogs

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Popular Name: (R)-2-naphthyl-(1-propylpyrazol-4-yl)methanol (R)-2-naphthyl-(1-propylpyrazol-…

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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) 3.30 7.52 -9.16 1 3 0 38 266.344 4 ↓

Analogs

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Popular Name: (S)-2-naphthyl-(1-propylpyrazol-4-yl)methanol (S)-2-naphthyl-(1-propylpyrazol-…

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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) 3.30 7.5 -9.1 1 3 0 38 266.344 4 ↓

Analogs

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Popular Name: (R)-(1-ethylpyrazol-4-yl)-(2-naphthyl)methanamine (R)-(1-ethylpyrazol-4-yl)-(2-nap…

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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) 2.84 7.16 -51.13 3 3 1 45 252.341 3 ↓
Mid Mid (pH 6-8) 2.84 6.82 -8.21 2 3 0 44 251.333 3 ↓

Analogs

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Popular Name: (S)-(1-ethylpyrazol-4-yl)-(2-naphthyl)methanamine (S)-(1-ethylpyrazol-4-yl)-(2-nap…

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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) 2.84 7.15 -51.22 3 3 1 45 252.341 3 ↓
Mid Mid (pH 6-8) 2.84 6.82 -8.13 2 3 0 44 251.333 3 ↓

Analogs

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Popular Name: (R)-2-naphthyl-(1-propylpyrazol-4-yl)methanamine (R)-2-naphthyl-(1-propylpyrazol-…

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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) 3.34 7.92 -51.09 3 3 1 45 266.368 4 ↓
Mid Mid (pH 6-8) 3.34 7.58 -7.84 2 3 0 44 265.36 4 ↓

Analogs

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Popular Name: (S)-2-naphthyl-(1-propylpyrazol-4-yl)methanamine (S)-2-naphthyl-(1-propylpyrazol-…

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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) 3.34 7.91 -51.11 3 3 1 45 266.368 4 ↓
Mid Mid (pH 6-8) 3.34 7.58 -7.97 2 3 0 44 265.36 4 ↓

Analogs

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Popular Name: (1R)-1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2-naphthyl)methanamine (1R)-1-(1-ethylpyrazol-4-yl)-N-m…

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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) 3.21 8.91 -45.07 2 3 1 34 266.368 4 ↓
Hi High (pH 8-9.5) 3.21 7.78 -7.36 1 3 0 30 265.36 4 ↓

Analogs

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Popular Name: (1S)-1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2-naphthyl)methanamine (1S)-1-(1-ethylpyrazol-4-yl)-N-m…

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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) 3.21 8.91 -45.05 2 3 1 34 266.368 4 ↓
Hi High (pH 8-9.5) 3.21 7.8 -7.41 1 3 0 30 265.36 4 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-(2-naphthyl)-1-(1-propylpyrazol-4-yl)methanamine (1R)-N-methyl-1-(2-naphthyl)-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) 3.71 9.67 -45.03 2 3 1 34 280.395 5 ↓
Hi High (pH 8-9.5) 3.71 8.54 -7.07 1 3 0 30 279.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(2-naphthyl)-1-(1-propylpyrazol-4-yl)methanamine (1S)-N-methyl-1-(2-naphthyl)-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) 3.71 9.67 -44.94 2 3 1 34 280.395 5 ↓
Hi High (pH 8-9.5) 3.71 8.56 -7.16 1 3 0 30 279.387 5 ↓

Analogs

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Popular Name: N-[(S)-(1-ethylpyrazol-4-yl)-(2-naphthyl)methyl]ethanamine N-[(S)-(1-ethylpyrazol-4-yl)-(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) 3.59 9.76 -43.36 2 3 1 34 280.395 5 ↓
Hi High (pH 8-9.5) 3.59 8.71 -7.13 1 3 0 30 279.387 5 ↓

Analogs

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Popular Name: N-[(R)-(1-ethylpyrazol-4-yl)-(2-naphthyl)methyl]ethanamine N-[(R)-(1-ethylpyrazol-4-yl)-(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) 3.59 9.76 -43.39 2 3 1 34 280.395 5 ↓
Hi High (pH 8-9.5) 3.59 8.73 -7.08 1 3 0 30 279.387 5 ↓

Analogs

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Popular Name: (R)-(6-methoxy-2-naphthyl)-(1-methylpyrazol-4-yl)methanol (R)-(6-methoxy-2-naphthyl)-(1-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) 2.45 5.19 -11.56 1 4 0 47 268.316 3 ↓

Analogs

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Popular Name: (S)-(6-methoxy-2-naphthyl)-(1-methylpyrazol-4-yl)methanol (S)-(6-methoxy-2-naphthyl)-(1-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) 2.45 5.17 -11.45 1 4 0 47 268.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(1-ethylpyrazol-4-yl)-(6-methoxy-2-naphthyl)methanol (R)-(1-ethylpyrazol-4-yl)-(6-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) 2.83 6.06 -11.29 1 4 0 47 282.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(1-ethylpyrazol-4-yl)-(6-methoxy-2-naphthyl)methanol (S)-(1-ethylpyrazol-4-yl)-(6-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) 2.83 6.03 -11.26 1 4 0 47 282.343 4 ↓

Parameters Provided:

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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 = 18101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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