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Analogs

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Popular Name: (6R,7S)-3-[[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl (6R,7S)-3-[[5-(2-aminoethyl)-1,3…

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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) -2.55 2.53 -116.33 4 13 0 187 483.561 9 ↓
Hi High (pH 8-9.5) -2.55 2.14 -82.92 3 13 -1 185 482.553 9 ↓

Analogs

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Popular Name: (6R,7R)-3-[[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl (6R,7R)-3-[[5-(2-aminoethyl)-1,3…

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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) -2.55 2.78 -109.75 4 13 0 187 483.561 9 ↓
Hi High (pH 8-9.5) -2.55 2.39 -75.99 3 13 -1 185 482.553 9 ↓

Analogs

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Popular Name: (6S,7S)-3-[[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl (6S,7S)-3-[[5-(2-aminoethyl)-1,3…

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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) -2.55 2.77 -113.86 4 13 0 187 483.561 9 ↓
Hi High (pH 8-9.5) -2.55 2.38 -80.34 3 13 -1 185 482.553 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl (6S,7R)-3-[[5-(2-aminoethyl)-1,3…

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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) -2.55 2.53 -111.67 4 13 0 187 483.561 9 ↓
Hi High (pH 8-9.5) -2.55 2.13 -78.73 3 13 -1 185 482.553 9 ↓

Analogs

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Popular Name: (6R,7S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl] (6R,7S)-3-[[5-(aminomethyl)-1,3,…

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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) -2.35 1.78 -111.18 4 13 0 187 469.534 8 ↓
Mid Mid (pH 6-8) -2.35 1.38 -84.91 3 13 -1 185 468.526 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl] (6R,7R)-3-[[5-(aminomethyl)-1,3,…

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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) -2.35 2.02 -104.61 4 13 0 187 469.534 8 ↓
Mid Mid (pH 6-8) -2.35 1.63 -77.81 3 13 -1 185 468.526 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl] (6S,7S)-3-[[5-(aminomethyl)-1,3,…

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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) -2.35 2.02 -108.77 4 13 0 187 469.534 8 ↓
Mid Mid (pH 6-8) -2.35 1.62 -82.29 3 13 -1 185 468.526 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl] (6S,7R)-3-[[5-(aminomethyl)-1,3,…

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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) -2.35 1.77 -106.33 4 13 0 187 469.534 8 ↓
Mid Mid (pH 6-8) -2.35 1.38 -80.46 3 13 -1 185 468.526 8 ↓

Analogs

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Popular Name: (6R,7R)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-( (6R,7R)-3-[[5-[(tert-butoxycarbo…

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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) -0.94 4.46 -74.98 2 15 -1 197 568.643 11 ↓

Analogs

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Popular Name: (6S,7R)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-( (6S,7R)-3-[[5-[(tert-butoxycarbo…

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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) -0.94 4.22 -78.4 2 15 -1 197 568.643 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-( (6R,7S)-3-[[5-[(tert-butoxycarbo…

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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) -0.94 4.22 -82.54 2 15 -1 197 568.643 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-( (6S,7S)-3-[[5-[(tert-butoxycarbo…

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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) -0.94 4.46 -79.44 2 15 -1 197 568.643 11 ↓

Analogs

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Popular Name: (6R,7R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)ace (6R,7R)-3-[[5-(acetamidomethyl)-…

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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) -2.61 3.04 -75.7 2 14 -1 188 510.563 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)ace (6S,7R)-3-[[5-(acetamidomethyl)-…

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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) -2.61 2.8 -79.15 2 14 -1 188 510.563 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)ace (6R,7S)-3-[[5-(acetamidomethyl)-…

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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) -2.61 2.81 -83.45 2 14 -1 188 510.563 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)ace (6S,7S)-3-[[5-(acetamidomethyl)-…

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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) -2.61 3.04 -80.2 2 14 -1 188 510.563 9 ↓

Parameters Provided:

ring.id = 197312
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 = 197312 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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