UCSF
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Analogs

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Popular Name: 5-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[[(3R)-1,1-dioxothiolan-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) -0.24 5.15 -22.24 1 6 0 71 276.387 3 ↓

Analogs

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Popular Name: 5-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[[(3S)-1,1-dioxothiolan-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) -0.24 5.17 -20.88 1 6 0 71 276.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-propyl-1,2,4-triazole-3-thiol 5-[[(3R)-1,1-dioxothiolan-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) 0.27 5.91 -21.98 1 6 0 71 290.414 4 ↓
Mid Mid (pH 6-8) 0.99 5.9 -52.01 0 6 -1 68 289.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-propyl-1,2,4-triazole-3-thiol 5-[[(3S)-1,1-dioxothiolan-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) 0.27 5.92 -20.69 1 6 0 71 290.414 4 ↓
Mid Mid (pH 6-8) 0.99 5.88 -52.56 0 6 -1 68 289.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[[(3R)-1,1-dioxothiolan-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) -0.61 4.48 -22.18 1 6 0 71 262.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[[(3S)-1,1-dioxothiolan-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) -0.61 4.49 -21.42 1 6 0 71 262.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-isopropyl-1,2,4-triazole-3-thiol 5-[[(3R)-1,1-dioxothiolan-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) 0.13 5.32 -20.91 1 6 0 71 290.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-isopropyl-1,2,4-triazole-3-thiol 5-[[(3S)-1,1-dioxothiolan-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) 0.13 5.35 -19.59 1 6 0 71 290.414 3 ↓

Parameters Provided:

ring.id = 118060
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 = 118060 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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