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Analogs

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Popular Name: 2-[(4-isopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic 2-[(4-isopropyl-5-pyrrolidin-1-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) 1.19 9.58 -50.56 0 6 -1 74 269.35 5 ↓

Analogs

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Popular Name: 2-[(4-propyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic 2-[(4-propyl-5-pyrrolidin-1-yl-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) 1.33 9.95 -49.08 0 6 -1 74 269.35 6 ↓

Analogs

42457666
42457666

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Popular Name: 2-[(4-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic 2-[(4-methyl-5-pyrrolidin-1-yl-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) 0.45 8.43 -48.87 0 6 -1 74 241.296 4 ↓

Analogs

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Popular Name: 2-[(4-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic 2-[(4-ethyl-5-pyrrolidin-1-yl-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) 0.83 9.19 -49.26 0 6 -1 74 255.323 5 ↓

Analogs

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Popular Name: 2-[[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3S)-3-(dimethylamino)pyr…

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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) 0.93 10.7 -78.27 1 7 0 79 313.427 6 ↓
Mid Mid (pH 6-8) 0.93 8.29 -50.03 0 7 -1 77 312.419 6 ↓

Analogs

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Popular Name: 2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3R)-3-(dimethylamino)pyr…

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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) 0.93 10.7 -83.12 1 7 0 79 313.427 6 ↓
Mid Mid (pH 6-8) 0.93 8.3 -49.2 0 7 -1 77 312.419 6 ↓

Analogs

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Popular Name: 2-[[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3S)-3-(dimethylamino)pyr…

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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) 1.07 11.09 -76.89 1 7 0 79 313.427 7 ↓
Mid Mid (pH 6-8) 1.07 8.68 -48.63 0 7 -1 77 312.419 7 ↓

Analogs

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Popular Name: 2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3R)-3-(dimethylamino)pyr…

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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) 1.07 11.1 -76.66 1 7 0 79 313.427 7 ↓
Mid Mid (pH 6-8) 1.07 8.71 -49.3 0 7 -1 77 312.419 7 ↓

Analogs

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Popular Name: 2-[[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3S)-3-(dimethylamino)pyr…

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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) 0.20 9.56 -76.07 1 7 0 79 285.373 5 ↓
Mid Mid (pH 6-8) 0.20 7.15 -48.45 0 7 -1 77 284.365 5 ↓

Analogs

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Popular Name: 2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3R)-3-(dimethylamino)pyr…

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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) 0.20 9.57 -75.83 1 7 0 79 285.373 5 ↓
Mid Mid (pH 6-8) 0.20 7.17 -49.18 0 7 -1 77 284.365 5 ↓

Analogs

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Popular Name: 2-[[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3S)-3-(dimethylamino)pyr…

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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 10.35 -76.69 1 7 0 79 299.4 6 ↓
Mid Mid (pH 6-8) 0.57 7.94 -48.74 0 7 -1 77 298.392 6 ↓

Analogs

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Popular Name: 2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3R)-3-(dimethylamino)pyr…

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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 10.36 -76.46 1 7 0 79 299.4 6 ↓
Mid Mid (pH 6-8) 0.57 7.96 -49.44 0 7 -1 77 298.392 6 ↓

Analogs

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Popular Name: 2-[[5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3R)-3-(diethylamino)pyrr…

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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 10.59 -73.51 1 7 0 79 313.427 7 ↓
Mid Mid (pH 6-8) 0.95 8.49 -48.24 0 7 -1 77 312.419 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(3S)-3-(diethylamino)pyrr…

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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 10.57 -73.25 1 7 0 79 313.427 7 ↓
Mid Mid (pH 6-8) 0.95 8.53 -48.63 0 7 -1 77 312.419 7 ↓

Parameters Provided:

ring.id = 114802
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 = 114802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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