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1607283
1607283
3616640
3616640

Draw Identity 99% 90% 80% 70%

Popular Name: Ampicillin Ampicillin

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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) -0.87 2.39 -50.89 3 7 -1 116 348.404 4 ↓

Analogs

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Popular Name: (2R,5R,6R)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane (2R,5R,6R)-6-[[2-(4-hydroxypheny…

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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) 1.34 2.43 -59.39 2 7 -1 110 349.388 4 ↓

Analogs

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Popular Name: (2R,5S,6R)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane (2R,5S,6R)-6-[[2-(4-hydroxypheny…

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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) 1.34 1.31 -57.86 2 7 -1 110 349.388 4 ↓

Analogs

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Popular Name: 2,2,2-trichloroethyl 2,2,2-trichloroethyl

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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) 6.46 8.06 -15.91 1 6 0 76 558.709 8 ↓

Analogs

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Popular Name: 2,2,2-trichloroethyl 2,2,2-trichloroethyl

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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) 6.46 8.7 -15.76 1 6 0 76 558.709 8 ↓

Analogs

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Popular Name: 2,2,2-trichloroethyl 2,2,2-trichloroethyl

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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) 6.46 9.19 -16.72 1 6 0 76 558.709 8 ↓

Analogs

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Popular Name: 2,2,2-trichloroethyl 2,2,2-trichloroethyl

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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) 6.46 9.41 -15.26 1 6 0 76 558.709 8 ↓

Analogs

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Popular Name: (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[[2-[2-(sulfoamino)phenyl]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]he (2S,5S,6R)-3,3-dimethyl-7-oxo-6-…

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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) -1.32 0.74 -130.14 2 10 -2 159 427.46 6 ↓
Hi High (pH 8-9.5) -1.32 0.82 -225.12 1 10 -3 161 426.452 6 ↓

Analogs

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Popular Name: (2R,5S,6R)-3,3-dimethyl-7-oxo-6-[[2-[2-(sulfoamino)phenyl]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]he (2R,5S,6R)-3,3-dimethyl-7-oxo-6-…

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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) -1.32 0.45 -122.31 2 10 -2 159 427.46 6 ↓
Hi High (pH 8-9.5) -1.32 0.54 -214.97 1 10 -3 161 426.452 6 ↓

Analogs

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Popular Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[2-(sulfoamino)phenyl]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]he (2S,5R,6R)-3,3-dimethyl-7-oxo-6-…

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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) -1.32 0.59 -121.65 2 10 -2 159 427.46 6 ↓
Hi High (pH 8-9.5) -1.32 0.67 -215.77 1 10 -3 161 426.452 6 ↓

Analogs

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Popular Name: (2R,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[2-(sulfoamino)phenyl]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]he (2R,5R,6R)-3,3-dimethyl-7-oxo-6-…

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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) -1.32 1.61 -128.66 2 10 -2 159 427.46 6 ↓
Hi High (pH 8-9.5) -1.32 1.69 -227.33 1 10 -3 161 426.452 6 ↓

Analogs

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Popular Name: (2S,5S,6R)-6-[[(2R)-2-azido-2-(3-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3 (2S,5S,6R)-6-[[(2R)-2-azido-2-(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) 2.44 2.18 -54.35 1 9 -1 139 392.392 5 ↓
Lo Low (pH 4.5-6) 2.44 2.69 -67.5 2 9 0 141 393.4 5 ↓

Analogs

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Popular Name: (2R,5S,6R)-6-[[(2R)-2-azido-2-(3-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3 (2R,5S,6R)-6-[[(2R)-2-azido-2-(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) 2.44 1.89 -52.52 1 9 -1 139 392.392 5 ↓
Lo Low (pH 4.5-6) 2.44 2.4 -69.1 2 9 0 141 393.4 5 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-[[(2R)-2-azido-2-(3-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3 (2S,5R,6R)-6-[[(2R)-2-azido-2-(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) 2.44 2.03 -51.74 1 9 -1 139 392.392 5 ↓
Lo Low (pH 4.5-6) 2.44 2.54 -67.94 2 9 0 141 393.4 5 ↓

Analogs

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Popular Name: (2R,5R,6R)-6-[[(2R)-2-azido-2-(3-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3 (2R,5R,6R)-6-[[(2R)-2-azido-2-(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) 2.44 3.04 -52.39 1 9 -1 139 392.392 5 ↓
Lo Low (pH 4.5-6) 2.44 3.56 -63.86 2 9 0 141 393.4 5 ↓

Analogs

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Popular Name: (2R,5R,6S)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept (2R,5R,6S)-6-[[(2R)-2-amino-2-ph…

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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) -0.87 2.42 -55.7 3 7 -1 116 348.404 4 ↓

Parameters Provided:

ring.id = 94269
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 = 94269 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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