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Analogs

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Popular Name: (1S,2R)-2-[(3R)-3-methylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(3R)-3-methylthiomorp…

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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) 0.73 6.26 -50.02 0 4 -1 60 228.293 2 ↓
Lo Low (pH 4.5-6) 0.73 4.53 -12.08 1 4 0 58 229.301 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3S)-3-methylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(3S)-3-methylthiomorp…

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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) 0.73 6.1 -50.51 0 4 -1 60 228.293 2 ↓
Lo Low (pH 4.5-6) 0.73 4.02 -12.37 1 4 0 58 229.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(3R)-3-methylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(3R)-3-methylthiomorp…

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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) 0.73 6.24 -46.38 0 4 -1 60 228.293 2 ↓
Lo Low (pH 4.5-6) 0.73 4.26 -8.31 1 4 0 58 229.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(3S)-3-methylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(3S)-3-methylthiomorp…

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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) 0.73 6.27 -45.87 0 4 -1 60 228.293 2 ↓
Lo Low (pH 4.5-6) 0.73 4.28 -8.13 1 4 0 58 229.301 2 ↓

Analogs

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Popular Name: 1-[(3R)-3-methylthiomorpholine-4-carbonyl]cyclopropanecarboxylic 1-[(3R)-3-methylthiomorpholine-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) 0.08 5.91 -45.65 0 4 -1 60 228.293 2 ↓

Analogs

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Popular Name: 1-[(3S)-3-methylthiomorpholine-4-carbonyl]cyclopropanecarboxylic 1-[(3S)-3-methylthiomorpholine-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) 0.08 5.88 -41.03 0 4 -1 60 228.293 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(2S,6R)-2,6-dimethylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2S,6R)-2,6-dimethylt…

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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) 1.12 6.9 -50.97 0 4 -1 60 242.32 2 ↓
Lo Low (pH 4.5-6) 1.12 4.96 -13.94 1 4 0 58 243.328 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(2S,6S)-2,6-dimethylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2S,6S)-2,6-dimethylt…

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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) 1.12 7.22 -50.42 0 4 -1 60 242.32 2 ↓
Lo Low (pH 4.5-6) 1.12 5.3 -13.46 1 4 0 58 243.328 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(2R,6R)-2,6-dimethylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2R,6R)-2,6-dimethylt…

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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) 1.12 7.21 -51.16 0 4 -1 60 242.32 2 ↓
Lo Low (pH 4.5-6) 1.12 5.22 -13.76 1 4 0 58 243.328 2 ↓

Analogs

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Popular Name: 1-[(2S,6R)-2,6-dimethylthiomorpholine-4-carbonyl]cyclopropanecarboxylic 1-[(2S,6R)-2,6-dimethylthiomorph…

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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) 0.47 6.6 -45.33 0 4 -1 60 242.32 2 ↓
Lo Low (pH 4.5-6) 0.47 4.81 -10.53 1 4 0 58 243.328 2 ↓

Analogs

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Popular Name: 1-[(2S,6S)-2,6-dimethylthiomorpholine-4-carbonyl]cyclopropanecarboxylic 1-[(2S,6S)-2,6-dimethylthiomorph…

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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) 0.47 6.95 -45.13 0 4 -1 60 242.32 2 ↓
Lo Low (pH 4.5-6) 0.47 5.15 -10.11 1 4 0 58 243.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,6R)-2,6-dimethylthiomorpholine-4-carbonyl]cyclopropanecarboxylic 1-[(2R,6R)-2,6-dimethylthiomorph…

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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) 0.47 6.98 -42.19 0 4 -1 60 242.32 2 ↓
Lo Low (pH 4.5-6) 0.47 4.98 -7.67 1 4 0 58 243.328 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3R)-3-ethoxycarbonylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(3R)-3-ethoxycarbonyl…

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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) 0.63 8.33 -53.52 0 6 -1 87 286.329 5 ↓
Lo Low (pH 4.5-6) 0.63 6.37 -17.91 1 6 0 84 287.337 5 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3S)-3-ethoxycarbonylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(3S)-3-ethoxycarbonyl…

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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) 0.63 8.2 -59.88 0 6 -1 87 286.329 5 ↓
Lo Low (pH 4.5-6) 0.63 6.36 -19.32 1 6 0 84 287.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(3R)-3-ethoxycarbonylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(3R)-3-ethoxycarbonyl…

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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) 0.63 8.31 -51.81 0 6 -1 87 286.329 5 ↓
Lo Low (pH 4.5-6) 0.63 6.32 -14.33 1 6 0 84 287.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(3S)-3-ethoxycarbonylthiomorpholine-4-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(3S)-3-ethoxycarbonyl…

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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) 0.63 8.31 -50.6 0 6 -1 87 286.329 5 ↓
Lo Low (pH 4.5-6) 0.63 6.32 -13.51 1 6 0 84 287.337 5 ↓

Parameters Provided:

ring.id = 445173
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 = 445173 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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