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Analogs

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Popular Name: (6R,7R)-3-[[1-[2-(tert-butoxycarbonylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thieny (6R,7R)-3-[[1-[2-(tert-butoxycar…

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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) 1.24 6.93 -72.98 2 13 -1 171 580.694 12 ↓

Analogs

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Popular Name: (6S,7R)-3-[[1-[2-(tert-butoxycarbonylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thieny (6S,7R)-3-[[1-[2-(tert-butoxycar…

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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) 1.24 6.69 -74.11 2 13 -1 171 580.694 12 ↓

Analogs

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Popular Name: (6R,7S)-3-[[1-[2-(tert-butoxycarbonylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thieny (6R,7S)-3-[[1-[2-(tert-butoxycar…

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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) 1.24 6.7 -75.98 2 13 -1 171 580.694 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[1-[2-(tert-butoxycarbonylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thieny (6S,7S)-3-[[1-[2-(tert-butoxycar…

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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) 1.24 6.92 -74.39 2 13 -1 171 580.694 12 ↓

Analogs

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

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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) -0.78 4.24 -104.78 4 11 0 161 481.585 9 ↓
Hi High (pH 8-9.5) -0.78 3.85 -68.13 3 11 -1 159 480.577 9 ↓

Analogs

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

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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) -0.78 4.47 -101.18 4 11 0 161 481.585 9 ↓
Hi High (pH 8-9.5) -0.78 4.08 -65.56 3 11 -1 159 480.577 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) -0.78 4.46 -102.36 4 11 0 161 481.585 9 ↓
Hi High (pH 8-9.5) -0.78 4.07 -66.61 3 11 -1 159 480.577 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) -0.78 4.25 -98.74 4 11 0 161 481.585 9 ↓
Hi High (pH 8-9.5) -0.78 3.86 -66.25 3 11 -1 159 480.577 9 ↓

Analogs

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Popular Name: (6R,7S)-8-oxo-3-[[1-[2-(sulfomethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-thienyl)acetyl (6R,7S)-8-oxo-3-[[1-[2-(sulfomet…

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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) -2.73 2.36 -102.54 3 14 -1 207 574.668 12 ↓
Mid Mid (pH 6-8) -2.73 0.88 -113.08 2 14 -2 202 573.66 12 ↓

Analogs

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Popular Name: (6R,7R)-8-oxo-3-[[1-[2-(sulfomethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-thienyl)acetyl (6R,7R)-8-oxo-3-[[1-[2-(sulfomet…

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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) -2.73 2.59 -99.97 3 14 -1 207 574.668 12 ↓
Mid Mid (pH 6-8) -2.73 1.11 -110.66 2 14 -2 202 573.66 12 ↓

Analogs

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Popular Name: (6S,7S)-8-oxo-3-[[1-[2-(sulfomethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-thienyl)acetyl (6S,7S)-8-oxo-3-[[1-[2-(sulfomet…

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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) -2.73 2.58 -100.75 3 14 -1 207 574.668 12 ↓
Mid Mid (pH 6-8) -2.73 1.1 -111.67 2 14 -2 202 573.66 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-8-oxo-3-[[1-[2-(sulfomethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2-thienyl)acetyl (6S,7R)-8-oxo-3-[[1-[2-(sulfomet…

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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) -2.73 2.36 -100.09 3 14 -1 207 574.668 12 ↓
Mid Mid (pH 6-8) -2.73 0.89 -112.55 2 14 -2 202 573.66 12 ↓

Parameters Provided:

ring.id = 197315
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 = 197315 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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