UCSF
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Analogs

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Popular Name: (6R,7R)-7-[[(2S)-2-(4-acetoxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-triazol- (6R,7R)-7-[[(2S)-2-(4-acetoxyphe…

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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) -0.11 5.88 -121.26 2 14 -2 207 561.554 11 ↓
Hi High (pH 8-9.5) -0.11 6 -187.94 1 14 -3 205 560.546 11 ↓

Analogs

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Popular Name: (6R,7R)-7-[[(2R)-2-(4-acetoxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-triazol- (6R,7R)-7-[[(2R)-2-(4-acetoxyphe…

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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) -0.11 6.22 -130.58 2 14 -2 207 561.554 11 ↓
Hi High (pH 8-9.5) -0.11 5.87 -200.36 1 14 -3 205 560.546 11 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2S)-2-(4-acetoxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-triazol- (6R,7S)-7-[[(2S)-2-(4-acetoxyphe…

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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) -0.11 6.55 -131.38 2 14 -2 207 561.554 11 ↓
Hi High (pH 8-9.5) -0.11 6.67 -198.25 1 14 -3 205 560.546 11 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-2-(4-acetoxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-triazol- (6R,7S)-7-[[(2R)-2-(4-acetoxyphe…

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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) -0.11 6.89 -121.22 2 14 -2 207 561.554 11 ↓
Hi High (pH 8-9.5) -0.11 6.52 -193.01 1 14 -3 205 560.546 11 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-triazol- (6R,7S)-7-[[(2R)-3-hydroxy-2-(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) -0.14 2.7 -115.1 3 13 -2 201 519.517 9 ↓
Hi High (pH 8-9.5) -0.14 2.43 -186.68 2 13 -3 199 518.509 9 ↓

Analogs

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Popular Name: (6R,7R)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-triazol- (6R,7R)-7-[[(2R)-3-hydroxy-2-(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) -0.14 2.09 -128.59 3 13 -2 201 519.517 9 ↓
Hi High (pH 8-9.5) -0.14 1.78 -196.1 2 13 -3 199 518.509 9 ↓

Analogs

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Popular Name: (6S,7S)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-triazol- (6S,7S)-7-[[(2R)-3-hydroxy-2-(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) -0.14 2.15 -118.8 3 13 -2 201 519.517 9 ↓
Hi High (pH 8-9.5) -0.14 1.83 -186.35 2 13 -3 199 518.509 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-triazol- (6S,7R)-7-[[(2R)-3-hydroxy-2-(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) -0.14 2.73 -126.18 3 13 -2 201 519.517 9 ↓
Hi High (pH 8-9.5) -0.14 2.4 -198.26 2 13 -3 199 518.509 9 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-2-(4-carbamoyloxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-tri (6R,7S)-7-[[(2R)-2-(4-carbamoylo…

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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) -0.66 1.59 -119.58 4 15 -2 233 562.542 11 ↓
Hi High (pH 8-9.5) -0.66 1.85 -191.32 3 15 -3 231 561.534 11 ↓

Analogs

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Popular Name: (6R,7R)-7-[[(2R)-2-(4-carbamoyloxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-tri (6R,7R)-7-[[(2R)-2-(4-carbamoylo…

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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) -0.66 0.94 -134.93 4 15 -2 233 562.542 11 ↓
Hi High (pH 8-9.5) -0.66 1.23 -201.89 3 15 -3 231 561.534 11 ↓

Analogs

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Popular Name: (6S,7S)-7-[[(2R)-2-(4-carbamoyloxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-tri (6S,7S)-7-[[(2R)-2-(4-carbamoylo…

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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) -0.66 0.98 -123.46 4 15 -2 233 562.542 11 ↓
Hi High (pH 8-9.5) -0.66 1.29 -190.77 3 15 -3 231 561.534 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-(4-carbamoyloxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-tri (6S,7R)-7-[[(2R)-2-(4-carbamoylo…

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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) -0.66 1.55 -133.19 4 15 -2 233 562.542 11 ↓
Hi High (pH 8-9.5) -0.66 1.86 -203.14 3 15 -3 231 561.534 11 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-2-(4-carbamothioyloxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H (6R,7S)-7-[[(2R)-2-(4-carbamothi…

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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) 0.21 2.8 -120.44 4 14 -2 216 578.61 11 ↓
Hi High (pH 8-9.5) 0.21 2.78 -190.67 3 14 -3 214 577.602 11 ↓

Analogs

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Popular Name: (6R,7R)-7-[[(2R)-2-(4-carbamothioyloxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H (6R,7R)-7-[[(2R)-2-(4-carbamothi…

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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) 0.21 2.15 -135.31 4 14 -2 216 578.61 11 ↓
Hi High (pH 8-9.5) 0.21 2.14 -201.85 3 14 -3 214 577.602 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-2-(4-carbamothioyloxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H (6S,7S)-7-[[(2R)-2-(4-carbamothi…

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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) 0.21 2.15 -123.59 4 14 -2 216 578.61 11 ↓
Hi High (pH 8-9.5) 0.21 2.15 -190.31 3 14 -3 214 577.602 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-(4-carbamothioyloxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H (6S,7R)-7-[[(2R)-2-(4-carbamothi…

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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) 0.21 2.72 -131.69 4 14 -2 216 578.61 11 ↓
Hi High (pH 8-9.5) 0.21 2.71 -200.5 3 14 -3 214 577.602 11 ↓

Analogs

3830401
3830401
3830402
3830402
3830403
3830403
3830404
3830404
11616774
11616774

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Popular Name: Cefatrizine Cefatrizine

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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) -2.38 0.01 -65.68 5 11 -1 177 461.505 7 ↓
Hi High (pH 8-9.5) -2.38 -0 -122.29 4 11 -2 176 460.497 7 ↓

Analogs

3830401
3830401
3830402
3830402
3830403
3830403
3830404
3830404
11616774
11616774

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Popular Name: Cefatrizine Cefatrizine

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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) -2.38 0.01 -65.2 5 11 -1 177 461.505 7 ↓
Hi High (pH 8-9.5) -2.38 -0 -121.35 4 11 -2 176 460.497 7 ↓

Analogs

3830401
3830401
3830402
3830402
3830403
3830403
3830404
3830404
11616774
11616774

Draw Identity 99% 90% 80% 70%

Popular Name: Cefatrizine Cefatrizine

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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) -2.38 0.26 -66.63 5 11 -1 177 461.505 7 ↓
Hi High (pH 8-9.5) -2.38 0.25 -123.2 4 11 -2 176 460.497 7 ↓

Parameters Provided:

ring.id = 197558
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 = 197558 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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