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Analogs

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Popular Name: (2R,4R)-4-methylsulfanyl-3-oxo-azetidine-2-carboxylic (2R,4R)-4-methylsulfanyl-3-oxo-a…

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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) -0.79 -0.71 -52.23 1 4 0 77 160.174 2 ↓
Mid Mid (pH 6-8) -0.79 -2.7 -61.64 1 4 0 73 160.174 2 ↓

Analogs

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Popular Name: (2R,4S)-4-methylsulfanyl-3-oxo-azetidine-2-carboxylic (2R,4S)-4-methylsulfanyl-3-oxo-a…

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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) -0.79 -0.86 -50.68 1 4 0 77 160.174 2 ↓
Mid Mid (pH 6-8) -0.79 -2.84 -65.2 1 4 0 73 160.174 2 ↓

Analogs

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Popular Name: (2R)-1-[(2R,3R)-3-acetamido-4-oxo-azetidine-2-carbonyl]-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoy (2R)-1-[(2R,3R)-3-acetamido-4-ox…

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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) -5.52 -5.54 -56.71 6 12 0 196 405.415 6 ↓
Hi High (pH 8-9.5) -5.45 -6.51 -65.6 5 12 -1 200 404.407 6 ↓
Mid Mid (pH 6-8) -5.52 -4.91 -94.31 7 12 1 198 406.423 6 ↓

Analogs

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Popular Name: (2R)-1-[(2R,3S)-3-acetamido-4-oxo-azetidine-2-carbonyl]-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoy (2R)-1-[(2R,3S)-3-acetamido-4-ox…

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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) -5.52 -6.76 -59.95 6 12 0 196 405.415 6 ↓
Hi High (pH 8-9.5) -5.45 -7.93 -82.43 5 12 -1 200 404.407 6 ↓
Mid Mid (pH 6-8) -5.52 -6.17 -93.64 7 12 1 198 406.423 6 ↓

Analogs

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Popular Name: (2R)-1-[(2S,3R)-3-acetamido-4-oxo-azetidine-2-carbonyl]-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoy (2R)-1-[(2S,3R)-3-acetamido-4-ox…

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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) -5.52 -6.54 -42.65 6 12 0 196 405.415 6 ↓
Hi High (pH 8-9.5) -5.45 -7.76 -53.26 5 12 -1 200 404.407 6 ↓
Mid Mid (pH 6-8) -5.52 -6 -75.49 7 12 1 198 406.423 6 ↓

Analogs

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Popular Name: (2R)-1-[(2S,3S)-3-acetamido-4-oxo-azetidine-2-carbonyl]-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoy (2R)-1-[(2S,3S)-3-acetamido-4-ox…

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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) -5.52 -6.81 -47.99 6 12 0 196 405.415 6 ↓
Hi High (pH 8-9.5) -5.45 -6.71 -78.59 5 12 -1 200 404.407 6 ↓
Mid Mid (pH 6-8) -5.52 -6.19 -86.91 7 12 1 198 406.423 6 ↓

Analogs

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Popular Name: (2R,4R)-4-[(1S)-1-hydroxyethyl]-3-oxo-azetidine-2-carboxylic (2R,4R)-4-[(1S)-1-hydroxyethyl]-…

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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) -1.57 -3.78 -33.23 2 5 0 97 158.133 2 ↓
Mid Mid (pH 6-8) -1.57 -5.72 -18.57 2 5 0 93 158.133 2 ↓
Lo Low (pH 4.5-6) -1.57 -4.33 -28.03 3 5 0 95 159.141 2 ↓

Analogs

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Popular Name: (2R,4R)-4-[(1R)-1-hydroxyethyl]-3-oxo-azetidine-2-carboxylic (2R,4R)-4-[(1R)-1-hydroxyethyl]-…

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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) -1.57 -3.99 -30.32 2 5 0 97 158.133 2 ↓
Mid Mid (pH 6-8) -1.57 -5.93 -14.21 2 5 0 93 158.133 2 ↓
Lo Low (pH 4.5-6) -1.57 -4.54 -25.42 3 5 0 95 159.141 2 ↓

Analogs

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Popular Name: (2R,4S)-4-[(1S)-1-hydroxyethyl]-3-oxo-azetidine-2-carboxylic (2R,4S)-4-[(1S)-1-hydroxyethyl]-…

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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) -1.57 -2.73 -32.22 2 5 0 97 158.133 2 ↓
Mid Mid (pH 6-8) -1.57 -4.83 -15.89 2 5 0 93 158.133 2 ↓
Lo Low (pH 4.5-6) -1.57 -3.44 -26.59 3 5 0 95 159.141 2 ↓

Analogs

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Popular Name: (2R,4S)-4-[(1R)-1-hydroxyethyl]-3-oxo-azetidine-2-carboxylic (2R,4S)-4-[(1R)-1-hydroxyethyl]-…

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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) -1.57 -2.23 -40.24 2 5 0 97 158.133 2 ↓
Mid Mid (pH 6-8) -1.57 -4.37 -21.3 2 5 0 93 158.133 2 ↓
Lo Low (pH 4.5-6) -1.57 -2.98 -30.27 3 5 0 95 159.141 2 ↓

Analogs

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Popular Name: (2R)-4,4-dimethyl-3-oxo-azetidine-2-carboxylic (2R)-4,4-dimethyl-3-oxo-azetidin…

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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) -0.48 -0.66 -31.27 1 4 0 77 142.134 1 ↓
Mid Mid (pH 6-8) -0.48 -2.51 -16.73 1 4 0 73 142.134 1 ↓
Lo Low (pH 4.5-6) -0.48 -1.2 -25.52 2 4 0 74 143.142 1 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S,3R)-3-methylsulfanyl-4-oxo-azetidine-2-ca (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.17 -3.6 -48.17 5 10 0 167 394.457 6 ↓
Hi High (pH 8-9.5) -5.06 -5.04 -64.9 4 10 -1 171 393.449 6 ↓
Mid Mid (pH 6-8) -5.17 -3.08 -88.01 6 10 1 169 395.465 6 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S,3S)-3-methylsulfanyl-4-oxo-azetidine-2-ca (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.17 -3.78 -57.43 5 10 0 167 394.457 6 ↓
Hi High (pH 8-9.5) -5.06 -5.59 -82.02 4 10 -1 171 393.449 6 ↓
Mid Mid (pH 6-8) -5.17 -3.27 -94.07 6 10 1 169 395.465 6 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2R,3R)-3-methylsulfanyl-4-oxo-azetidine-2-ca (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.17 -3.63 -38.19 5 10 0 167 394.457 6 ↓
Hi High (pH 8-9.5) -5.06 -5.26 -49.67 4 10 -1 171 393.449 6 ↓
Mid Mid (pH 6-8) -5.17 -3.12 -67.55 6 10 1 169 395.465 6 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2R,3S)-3-methylsulfanyl-4-oxo-azetidine-2-ca (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.17 -3.74 -46.4 5 10 0 167 394.457 6 ↓
Hi High (pH 8-9.5) -5.06 -5.27 -58.21 4 10 -1 171 393.449 6 ↓
Mid Mid (pH 6-8) -5.17 -3.23 -83.93 6 10 1 169 395.465 6 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S,3S)-3-azido-4-oxo-azetidine-2-carbonyl]py (2R)-1-[(2S)-2-amino-3-(1H-imida…

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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) -5.11 -8.2 -45.57 5 13 0 217 389.376 6 ↓
Hi High (pH 8-9.5) -5.00 -9.7 -77.09 4 13 -1 221 388.368 6 ↓
Mid Mid (pH 6-8) -5.17 -5.21 -44.53 6 13 1 211 390.384 6 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S,3S)-3-azido-4-oxo-azetidine-2-carbonyl]py (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.11 -7.25 -39.86 5 13 0 217 389.376 6 ↓
Hi High (pH 8-9.5) -5.00 -8.29 -52.64 4 13 -1 221 388.368 6 ↓
Mid Mid (pH 6-8) -5.17 -4.24 -44.34 6 13 1 211 390.384 6 ↓

Analogs

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Popular Name: (2S,4S)-4-azido-3-oxo-azetidine-2-carboxylic (2S,4S)-4-azido-3-oxo-azetidine-…

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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) -0.61 -5.03 -31.08 1 7 0 127 155.093 2 ↓
Mid Mid (pH 6-8) -0.61 -6.97 -17.41 1 7 0 122 155.093 2 ↓

Analogs

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Popular Name: (2S,4R)-4-azido-3-oxo-azetidine-2-carboxylic (2S,4R)-4-azido-3-oxo-azetidine-…

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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) -0.61 -4.78 -34.19 1 7 0 127 155.093 2 ↓
Mid Mid (pH 6-8) -0.61 -6.72 -26.91 1 7 0 122 155.093 2 ↓

Analogs

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Popular Name: 1,4-diazabicyclo[3.2.0]hepta-2,4-diene 1,4-diazabicyclo[3.2.0]hepta-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 3.35 -28.39 1 2 1 19 95.125 0 ↓
Mid Mid (pH 6-8) 0.14 2.78 -9.05 0 2 0 18 94.117 0 ↓

Analogs

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Popular Name: PRULIFLOXACIN PRULIFLOXACIN

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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) -0.13 11.32 -77.34 0 9 -1 112 442.423 4 ↓
Mid Mid (pH 6-8) -0.13 13.54 -122.24 1 9 0 113 443.431 4 ↓
Lo Low (pH 4.5-6) -2.88 11.51 -103.91 2 9 1 116 444.439 3 ↓

Analogs

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Popular Name: PRULIFLOXACIN PRULIFLOXACIN

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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) -0.13 11.32 -77.39 0 9 -1 112 442.423 4 ↓
Mid Mid (pH 6-8) -0.13 13.54 -122.41 1 9 0 113 443.431 4 ↓
Lo Low (pH 4.5-6) -2.88 11.51 -103.89 2 9 1 116 444.439 3 ↓

Parameters Provided:

ring.id = 194679
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 = 194679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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