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Analogs

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Popular Name: 3-methyl-5-(2-pyrrolidinyl)-1H-1,2,4-triazole 3-methyl-5-(2-pyrrolidinyl)-1H-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) -0.27 2.13 -34.26 3 4 1 58 153.209 1 ↓
Hi High (pH 8-9.5) -0.27 0.88 -8.11 2 4 0 54 152.201 1 ↓

Analogs

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Popular Name: 3-methyl-5-(2-pyrrolidinyl)-1H-1,2,4-triazole 3-methyl-5-(2-pyrrolidinyl)-1H-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) -0.27 2.28 -33.88 3 4 1 58 153.209 1 ↓
Hi High (pH 8-9.5) -0.27 0.94 -6.9 2 4 0 54 152.201 1 ↓

Analogs

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Popular Name: 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole 3-[(2S,4S)-4-methoxypyrrolidin-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) -0.57 1.12 -37.11 3 5 1 67 183.235 2 ↓
Mid Mid (pH 6-8) -0.57 -0.15 -9.75 2 5 0 63 182.227 2 ↓

Analogs

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Popular Name: 3-[(2R,4S)-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole 3-[(2R,4S)-4-methoxypyrrolidin-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) -0.57 1.22 -35.3 3 5 1 67 183.235 2 ↓
Mid Mid (pH 6-8) -0.57 -0.17 -7.68 2 5 0 63 182.227 2 ↓

Analogs

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Popular Name: 3-[(2S,4R)-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole 3-[(2S,4R)-4-methoxypyrrolidin-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) -0.57 1.18 -35.69 3 5 1 67 183.235 2 ↓
Mid Mid (pH 6-8) -0.57 -0.21 -7.9 2 5 0 63 182.227 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,4R)-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole 3-[(2R,4R)-4-methoxypyrrolidin-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) -0.57 1.28 -36.23 3 5 1 67 183.235 2 ↓
Mid Mid (pH 6-8) -0.57 -0.07 -7.77 2 5 0 63 182.227 2 ↓

Analogs

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Popular Name: 5-ethyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole 5-ethyl-3-[(2S)-pyrrolidin-2-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) 0.30 2.75 -33.87 3 4 1 58 167.236 2 ↓
Hi High (pH 8-9.5) 0.30 1.5 -7.62 2 4 0 54 166.228 2 ↓

Analogs

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Popular Name: 5-ethyl-3-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazole 5-ethyl-3-[(2R)-pyrrolidin-2-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) 0.30 2.9 -33.65 3 4 1 58 167.236 2 ↓
Hi High (pH 8-9.5) 0.30 1.56 -6.35 2 4 0 54 166.228 2 ↓

Analogs

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Popular Name: 5-ethyl-3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole 5-ethyl-3-[(2S,4S)-4-methoxypyrr…

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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) 0.00 1.74 -36.63 3 5 1 67 197.262 3 ↓
Mid Mid (pH 6-8) 0.00 0.47 -9.21 2 5 0 63 196.254 3 ↓

Analogs

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Popular Name: 5-ethyl-3-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole 5-ethyl-3-[(2R,4S)-4-methoxypyrr…

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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) 0.00 1.84 -35.03 3 5 1 67 197.262 3 ↓
Mid Mid (pH 6-8) 0.00 0.45 -7.2 2 5 0 63 196.254 3 ↓

Analogs

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Popular Name: 5-ethyl-3-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole 5-ethyl-3-[(2S,4R)-4-methoxypyrr…

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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) 0.00 1.8 -35.27 3 5 1 67 197.262 3 ↓
Mid Mid (pH 6-8) 0.00 0.41 -7.37 2 5 0 63 196.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-3-[(2R,4R)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole 5-ethyl-3-[(2R,4R)-4-methoxypyrr…

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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) 0.00 1.9 -35.99 3 5 1 67 197.262 3 ↓
Mid Mid (pH 6-8) 0.00 0.55 -7.24 2 5 0 63 196.254 3 ↓

Analogs

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Popular Name: 3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole 3-[(2S)-pyrrolidin-2-yl]-1H-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 2.32 -34.94 3 4 1 58 139.182 1 ↓
Hi High (pH 8-9.5) -0.36 1.04 -8.14 2 4 0 54 138.174 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazole 3-[(2R)-pyrrolidin-2-yl]-1H-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 2.5 -34.6 3 4 1 58 139.182 1 ↓
Hi High (pH 8-9.5) -0.36 1.14 -7.23 2 4 0 54 138.174 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,4R)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole 3-[(2R,4R)-4-methoxypyrrolidin-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) -0.66 1.52 -36.64 3 5 1 67 169.208 2 ↓
Mid Mid (pH 6-8) -0.66 0.1 -8.51 2 5 0 63 168.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole 3-[(2R,4S)-4-methoxypyrrolidin-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) -0.66 1.4 -36.5 3 5 1 67 169.208 2 ↓
Mid Mid (pH 6-8) -0.66 -0.06 -7.89 2 5 0 63 168.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole 3-[(2S,4R)-4-methoxypyrrolidin-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) -0.66 1.43 -36.14 3 5 1 67 169.208 2 ↓
Mid Mid (pH 6-8) -0.66 -0.08 -8.33 2 5 0 63 168.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole 3-[(2S,4S)-4-methoxypyrrolidin-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) -0.66 1.52 -36.97 3 5 1 67 169.208 2 ↓
Mid Mid (pH 6-8) -0.66 0.07 -9.78 2 5 0 63 168.2 2 ↓

Parameters Provided:

ring.id = 21468
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 = 21468 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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