Mrv1652312081619462D          

 30 31  0  0  1  0            999 V2000
   -4.0324   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -3.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7069    1.9115    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2  29  -1  30   1
M  END
> <DATABASE_ID>
DBSALT001160

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C([O-])=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O8S.Na/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);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1

> <INCHI_KEY>
URDOHUPGIOGTKV-JTBFTWTJSA-M

> <FORMULA>
C16H15N4NaO8S

> <MOLECULAR_WEIGHT>
446.37

> <EXACT_MASS>
446.05082891

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76922662305364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (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-carboxylate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-0.9029734729999994

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.97507618266688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1494500809181476

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1451635560946891

> <JCHEM_POLAR_SURFACE_AREA>
176.59000000000003

> <JCHEM_REFRACTIVITY>
108.00289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (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-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001160

> <NAME>
Cefuroxime sodium

> <DRUG_DRUGBANK_ID>
DB01112

> <DRUG_NAME>
Cefuroxime

> <CAS_NUMBER>
56238-63-2

> <UNII>
R8A7M9MY61

$$$$