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
    7.5922   -5.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.0001   -5.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   11.2647   -7.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8024   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -5.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776   -3.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246   -5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4247   -6.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
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  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01112

> <DATABASE_NAME>
drugbank

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

> <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>
JFPVXVDWJQMJEE-IZRZKJBUSA-N

> <FORMULA>
C16H16N4O8S

> <MOLECULAR_WEIGHT>
424.385

> <EXACT_MASS>
424.068884198

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000042369646071

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86557362214867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.9029734729999994

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.975076181031588

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9574168276173647

> <JCHEM_PKA_STRONGEST_BASIC>
-1.145174540744219

> <JCHEM_POLAR_SURFACE_AREA>
173.76

> <JCHEM_REFRACTIVITY>
97.16580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01112

> <SECONDARY_ACCESSION_NUMBERS>
APRD00285

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefuroxime

> <SYNONYMS>
(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefuroxim; Cefuroxima; Cefuroxime; Cefuroximo; Cefuroximum; Cephuroxime

> <PRODUCTS>
Apo-cefuroxime; Auro-cefuroxime; Ceftin; Ceftin - Pwr 250mg/sachet; Ceftin - Tab 250mg; Ceftin - Tab 500mg; Ceftin Pws 125mg/5ml; Ceftin Tab 250mg; Ceftin Tab 500mg; Ceftin for Oral Suspension-pws 250mg/pck; Cefuroxime; Cefuroxime Axetil; Cefuroxime Axetil For Oral Suspension; Cefuroxime Sodium; Cefuroxime and Dextrose; Cefuroxime axetil; Cefuroxime for Injection USP; Cefuroxime for Injection, USP; Cefuroxime sodium; Kefurox; Kefurox Inj Pws 1.5gm/add-vantage Vial; Kefurox Inj Pws 750mg/add-vantage Vial; Novo-cefuroxime; Nu-cefuroxime; Orb-cefuroxime; Pro-cefuroxime - 500; Ratio-cefuroxime; Zinacef; Zinacef Inj 1.5gm/vial; Zinacef Inj 7.5gm/vial; Zinacef Inj 750mg/vial; Zinacef Injection - Pws IV 1.5gm/vial; Zinacef Injection - Pws IV 7.5gm/vial; Zinacef Injection - Pws Im IV 750mg/vial

> <INTERNATIONAL_BRANDS>
Cefurax; Elobact; Oraxim; Sharox; Supacef; Zinacef danmark; Zinnat

> <SALTS>
Cefuroxime axetil; Cefuroxime sodium

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