Mrv1572004011623472D          

 29 30  0  0  0  0            999 V2000
   -1.5755   -0.4328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -0.8417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    3.2796    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.5530    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    2.4546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -1.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -1.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.0203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0292   -0.0237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0292    0.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 16 11  1  1  0  0  0
 11 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  0  0  0  0
 13 28  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  2   3   1   6  -1
M  END
> <DATABASE_ID>
DBSALT001810

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\C1=CSC(N)=N1)C2=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O6S2.Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1./s1

> <INCHI_KEY>
JNMXSNGAMPXCDR-XYNKDNFRSA-M

> <FORMULA>
C15H16N5NaO6S2

> <MOLECULAR_WEIGHT>
449.43

> <EXACT_MASS>
449.04396988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9449352808618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-1.6657981114994325

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.085544849257293

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2174380349965643

> <JCHEM_PKA_STRONGEST_BASIC>
4.158148853161906

> <JCHEM_POLAR_SURFACE_AREA>
159.27

> <JCHEM_REFRACTIVITY>
111.54509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001810

> <NAME>
Cefpodoxime sodium

> <DRUG_DRUGBANK_ID>
DB01416

> <DRUG_NAME>
Cefpodoxime

> <CAS_NUMBER>
82619-04-3

> <UNII>
3ULP5169B3

$$$$