Mrv0541 04191212162D          

 30 32  0  0  1  0            999 V2000
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    9.8459   -5.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748   -4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -4.2566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210   -4.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0210   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -4.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3066   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -4.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5604   -6.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -7.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8459   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01112

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefuroxime

> <SYNONYMS>
Cefuroxim; Cefuroxime [USAN:BAN:INN]; Cefuroximo [INN-Spanish]; Cefuroximum [INN-Latin]

> <BRANDS>
Biofuroksym; Ceftin; Cefurax; Cefuril; Cepazine; Elobact; Kefurox; Oraxim; Sharox; Zinacef; Zinat; Zinnat

> <CHEMICAL_FORMULA>
C16H16N4O8S

> <MOLECULAR_WEIGHT>
424.385

> <EXACT_MASS>
424.068884198

> <IUPAC_NAME>
(6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=JFPVXVDWJQMJEE-IZRZKJBUSA-N

> <SMILES>
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
10.98

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.9

> <ALOGPS_LOGS>
-3.2

> <JCHEM_POLARIZABILITY>
38.75

> <JCHEM_POLAR_SURFACE_AREA>
173.76

> <JCHEM_REFRACTIVITY>
97.17

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

$$$$