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Analogs

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Popular Name: 4-[(3R)-1,1-dioxothian-3-yl]-5-propyl-1,2,4-triazole-3-thiol 4-[(3R)-1,1-dioxothian-3-yl]-5-p…

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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) 1.13 4.5 -47.56 0 5 -1 65 274.391 3 ↓
Lo Low (pH 4.5-6) 0.40 4.6 -16.29 1 5 0 68 275.399 3 ↓

Analogs

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Popular Name: 4-[(3S)-1,1-dioxothian-3-yl]-5-propyl-1,2,4-triazole-3-thiol 4-[(3S)-1,1-dioxothian-3-yl]-5-p…

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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) 1.13 4.5 -47.65 0 5 -1 65 274.391 3 ↓
Lo Low (pH 4.5-6) 0.40 4.59 -16.34 1 5 0 68 275.399 3 ↓

Analogs

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Popular Name: 2-[[4-[(3R)-1,1-dioxothian-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3R)-1,1-dioxothian-3-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) -0.59 4.83 -59.17 0 7 -1 105 290.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(3S)-1,1-dioxothian-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3S)-1,1-dioxothian-3-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) -0.59 4.83 -59.21 0 7 -1 105 290.346 4 ↓

Analogs

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Popular Name: 2-[[4-[(3R)-1,1-dioxothian-3-yl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3R)-1,1-dioxothian-3-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) 0.07 5.03 -53.74 0 7 -1 105 318.4 5 ↓

Analogs

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Popular Name: 2-[[4-[(3S)-1,1-dioxothian-3-yl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3S)-1,1-dioxothian-3-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) 0.07 5.03 -53.85 0 7 -1 105 318.4 5 ↓

Analogs

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Popular Name: 2-[[4-[(3R)-1,1-dioxothian-3-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3R)-1,1-dioxothian-3-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) -0.50 4.42 -54.23 0 7 -1 105 304.373 4 ↓

Analogs

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Popular Name: 2-[[4-[(3S)-1,1-dioxothian-3-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3S)-1,1-dioxothian-3-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) -0.50 4.42 -54.32 0 7 -1 105 304.373 4 ↓

Analogs

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Popular Name: 2-[[4-[(3R)-1,1-dioxothian-3-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3R)-1,1-dioxothian-3-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) 0.58 5.8 -53.23 0 7 -1 105 332.427 6 ↓

Analogs

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Popular Name: 2-[[4-[(3S)-1,1-dioxothian-3-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3S)-1,1-dioxothian-3-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) 0.58 5.81 -53.28 0 7 -1 105 332.427 6 ↓

Analogs

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Popular Name: 2-[[4-[(3R)-1,1-dioxothian-3-yl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3R)-1,1-dioxothian-3-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) 0.56 5.46 -53.57 0 7 -1 105 332.427 5 ↓

Analogs

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Popular Name: 2-[[4-[(3S)-1,1-dioxothian-3-yl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(3S)-1,1-dioxothian-3-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) 0.56 5.47 -53.57 0 7 -1 105 332.427 5 ↓

Analogs

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Popular Name: (3R)-3-(3-chloro-5-isopropyl-1,2,4-triazol-4-yl)thiane (3R)-3-(3-chloro-5-isopropyl-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) 1.39 4.18 -15.7 0 5 0 65 277.777 2 ↓

Analogs

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Popular Name: (3S)-3-(3-chloro-5-isopropyl-1,2,4-triazol-4-yl)thiane (3S)-3-(3-chloro-5-isopropyl-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) 1.39 4.18 -15.73 0 5 0 65 277.777 2 ↓

Analogs

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Popular Name: (3R)-3-(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)thiane (3R)-3-(3-tert-butyl-5-chloro-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) 2.06 4.41 -15.28 0 5 0 65 291.804 2 ↓

Analogs

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Popular Name: (3S)-3-(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)thiane (3S)-3-(3-tert-butyl-5-chloro-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) 2.06 4.41 -15.32 0 5 0 65 291.804 2 ↓

Analogs

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Popular Name: (3R)-3-(3-chloro-5-propyl-1,2,4-triazol-4-yl)thiane (3R)-3-(3-chloro-5-propyl-1,2,4-…

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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) 1.41 4.53 -15.67 0 5 0 65 277.777 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3-chloro-5-propyl-1,2,4-triazol-4-yl)thiane (3S)-3-(3-chloro-5-propyl-1,2,4-…

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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) 1.41 4.53 -15.74 0 5 0 65 277.777 3 ↓

Parameters Provided:

ring.id = 290382
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 = 290382 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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