Mrv1572004221605282D          

 28 29  0  0  1  0            999 V2000
    1.1362    5.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4956    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    4.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    4.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    3.3948    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.8240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    3.6083    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.1033    1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    2.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  9  7  1  4  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
  8 16  1  1  0  0  0
 16  9  2  0  0  0  0
 17  7  2  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23  1  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 11  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
  8 27  1  6  0  0  0
 11 28  1  6  0  0  0
M  CHG  2  19  -1  26   1
M  END
> <DATABASE_ID>
DBSALT001162

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC=C(N1C(=O)[C@@]2([H])N=C([O-])C(=N/OC)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1

> <INCHI_KEY>
ADLFUPFRVXCDMO-LIGXYSTNSA-M

> <FORMULA>
C13H12N5NaO5S2

> <MOLECULAR_WEIGHT>
405.38

> <EXACT_MASS>
405.01775513

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58688997205062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (2Z)-N-[(6R,7R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethanecarboximidate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7023436266666665

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.034805444636415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.28867208765322

> <JCHEM_PKA_STRONGEST_BASIC>
0.7233883544522433

> <JCHEM_POLAR_SURFACE_AREA>
150.49999999999997

> <JCHEM_REFRACTIVITY>
113.7611

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2Z)-N-[(6R,7R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001162

> <NAME>
Ceftizoxime sodium

> <DRUG_DRUGBANK_ID>
DB01332

> <DRUG_NAME>
Ceftizoxime

> <CAS_NUMBER>
68401-82-1

> <UNII>
26337D5X88

$$$$