UCSF
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Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(3S,4R)-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) -0.86 -2.36 -18.32 1 7 0 102 299.23 3 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[(3R,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(3R,4R)-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) -0.86 -2.65 -15.18 1 7 0 102 299.23 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoro-1-[1-[(3S,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(3S,4S)-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) -0.86 -2.77 -18.81 1 7 0 102 299.23 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoro-1-[1-[(3R,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(3R,4S)-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) -0.86 -2.58 -17.84 1 7 0 102 299.23 3 ↓

Analogs

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Popular Name: 1-[1-[(3R)-1,1-dioxothiolan-3-yl]triazol-4-yl]-2,2,2-trifluoro-ethanone 1-[1-[(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) 0.06 0.56 -18.7 0 6 0 82 283.231 3 ↓

Analogs

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Popular Name: 1-[1-[(3S)-1,1-dioxothiolan-3-yl]triazol-4-yl]-2,2,2-trifluoro-ethanone 1-[1-[(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) 0.06 0.6 -18.37 0 6 0 82 283.231 3 ↓

Analogs

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Popular Name: 2-[1-[(3R)-1,1-dioxothiolan-3-yl]triazol-4-yl]propan-2-amine 2-[1-[(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) -0.20 -1.2 -66.29 3 6 1 93 245.328 2 ↓
Hi High (pH 8-9.5) -0.20 -1.46 -17.35 2 6 0 91 244.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(3S)-1,1-dioxothiolan-3-yl]triazol-4-yl]propan-2-amine 2-[1-[(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) -0.20 -1.17 -63.77 3 6 1 93 245.328 2 ↓
Hi High (pH 8-9.5) -0.20 -1.43 -17.53 2 6 0 91 244.32 2 ↓

Analogs

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Popular Name: (3R,4S)-4-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[4-(1-amino-1-methyl-e…

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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) -1.11 -4 -61.9 4 7 1 113 261.327 2 ↓
Hi High (pH 8-9.5) -1.11 -4.24 -17.95 3 7 0 111 260.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[4-(1-amino-1-methyl-e…

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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) -1.11 -4.28 -52.16 4 7 1 113 261.327 2 ↓
Hi High (pH 8-9.5) -1.11 -4.52 -14.61 3 7 0 111 260.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1,1-dioxo-thiolan-3-ol (3S,4S)-4-[4-(1-amino-1-methyl-e…

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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) -1.11 -4.42 -67.01 4 7 1 113 261.327 2 ↓
Hi High (pH 8-9.5) -1.11 -4.67 -18.62 3 7 0 111 260.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1,1-dioxo-thiolan-3-ol (3S,4R)-4-[4-(1-amino-1-methyl-e…

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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) -1.11 -4.24 -61.09 4 7 1 113 261.327 2 ↓
Hi High (pH 8-9.5) -1.11 -4.49 -17.49 3 7 0 111 260.319 2 ↓

Parameters Provided:

ring.id = 103963
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 = 103963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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