UCSF
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Analogs

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Popular Name: [(3S)-1,1-dioxothiolan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone [(3S)-1,1-dioxothiolan-3-yl]-[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) -0.56 -0.35 -17.43 0 6 0 67 290.385 4 ↓
Lo Low (pH 4.5-6) -0.56 1.94 -55.33 1 6 1 68 291.393 4 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxothiolan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone [(3R)-1,1-dioxothiolan-3-yl]-[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) -0.56 -0.43 -19.1 0 6 0 67 290.385 4 ↓
Lo Low (pH 4.5-6) -0.56 1.82 -58.7 1 6 1 68 291.393 4 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxothiolan-3-yl]-(4-methylpiperazin-1-yl)methanone [(3S)-1,1-dioxothiolan-3-yl]-(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) -0.54 -0.23 -16.67 0 5 0 58 246.332 1 ↓
Mid Mid (pH 6-8) -0.54 2.12 -57.47 1 5 1 59 247.34 1 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxothiolan-3-yl]-(4-methylpiperazin-1-yl)methanone [(3R)-1,1-dioxothiolan-3-yl]-(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) -0.54 -0.31 -18.19 0 5 0 58 246.332 1 ↓
Mid Mid (pH 6-8) -0.54 2.03 -60.06 1 5 1 59 247.34 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone [(2S,6R)-2,6-dimethylpiperazin-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) -0.48 0.51 -63.26 2 5 1 71 261.367 1 ↓
Mid Mid (pH 6-8) -0.48 -0.8 -16.06 1 5 0 66 260.359 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone [(2S,6S)-2,6-dimethylpiperazin-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) -0.48 0.97 -62.37 2 5 1 71 261.367 1 ↓
Mid Mid (pH 6-8) -0.48 -0.35 -16.02 1 5 0 66 260.359 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone [(2R,6R)-2,6-dimethylpiperazin-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) -0.48 1.1 -63.2 2 5 1 71 261.367 1 ↓
Mid Mid (pH 6-8) -0.48 -0.25 -15.7 1 5 0 66 260.359 1 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone [(3S)-1,1-dioxothiolan-3-yl]-[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) -0.31 -1.16 -17.19 1 6 0 78 304.412 4 ↓
Lo Low (pH 4.5-6) -0.31 1.11 -58.08 2 6 1 79 305.42 4 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone [(3S)-1,1-dioxothiolan-3-yl]-[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) -0.31 -1.2 -18.22 1 6 0 78 304.412 4 ↓
Lo Low (pH 4.5-6) -0.31 1.02 -60.24 2 6 1 79 305.42 4 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxothiolan-3-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone [(3R)-1,1-dioxothiolan-3-yl]-[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) -0.31 -1.25 -19.77 1 6 0 78 304.412 4 ↓
Lo Low (pH 4.5-6) -0.31 1.02 -62.42 2 6 1 79 305.42 4 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxothiolan-3-yl]-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone [(3R)-1,1-dioxothiolan-3-yl]-[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) -0.31 -1.24 -18.93 1 6 0 78 304.412 4 ↓
Lo Low (pH 4.5-6) -0.31 1 -60.91 2 6 1 79 305.42 4 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxothiolan-3-yl]-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone [(3S)-1,1-dioxothiolan-3-yl]-[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) -0.36 -0.42 -16.82 1 6 0 78 304.412 3 ↓
Lo Low (pH 4.5-6) -0.36 1.29 -57.09 2 6 1 79 305.42 3 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxothiolan-3-yl]-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone [(3R)-1,1-dioxothiolan-3-yl]-[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) -0.36 -0.54 -19.65 1 6 0 78 304.412 3 ↓
Lo Low (pH 4.5-6) -0.36 1.28 -56.31 2 6 1 79 305.42 3 ↓

Analogs

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Popular Name: 2-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]acetonitrile 2-[4-[(3S)-1,1-dioxothiolane-3-c…

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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) -0.76 0.1 -21.25 0 6 0 81 271.342 2 ↓

Analogs

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Popular Name: 2-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]acetonitrile 2-[4-[(3R)-1,1-dioxothiolane-3-c…

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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) -0.76 0.21 -23.21 0 6 0 81 271.342 2 ↓

Analogs

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Popular Name: 4-[(3S)-1,1-dioxothiolane-3-carbonyl]-N-methyl-piperazine-1-carboxamide 4-[(3S)-1,1-dioxothiolane-3-carb…

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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) -0.34 -0.03 -22.17 1 7 0 87 289.357 1 ↓

Analogs

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Popular Name: 4-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-methyl-piperazine-1-carboxamide 4-[(3R)-1,1-dioxothiolane-3-carb…

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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) -0.34 -0.06 -27.6 1 7 0 87 289.357 1 ↓

Analogs

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Popular Name: 4-[(3S)-1,1-dioxothiolane-3-carbonyl]-N-ethyl-piperazine-1-carboxamide 4-[(3S)-1,1-dioxothiolane-3-carb…

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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) 0.04 0.79 -21.65 1 7 0 87 303.384 2 ↓

Analogs

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Popular Name: 4-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-ethyl-piperazine-1-carboxamide 4-[(3R)-1,1-dioxothiolane-3-carb…

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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) 0.04 0.77 -27.1 1 7 0 87 303.384 2 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxothiolan-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone [(3S)-1,1-dioxothiolan-3-yl]-(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) -1.17 -1.27 -26.84 0 7 0 92 310.397 2 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxothiolan-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone [(3R)-1,1-dioxothiolan-3-yl]-(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) -1.17 -1.35 -28.05 0 7 0 92 310.397 2 ↓

Parameters Provided:

ring.id = 60729
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 = 60729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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