1332
  Mrv0541 02231215232D          

 26 28  0  0  1  0            999 V2000
    2.3644   -0.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -0.9319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    1.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -1.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9107   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9107    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01332

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5O5S2/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)/b17-7-/t8-,11-/m1/s1

> <INCHI_KEY>
NNULBSISHYWZJU-LLKWHZGFSA-N

> <FORMULA>
C13H13N5O5S2

> <MOLECULAR_WEIGHT>
383.403

> <EXACT_MASS>
383.035809931

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997771455692571

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3847368519773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.9419011674142818

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.001813099848112

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.65810780075366

> <JCHEM_PKA_STRONGEST_BASIC>
3.596161302426665

> <JCHEM_POLAR_SURFACE_AREA>
147.21

> <JCHEM_REFRACTIVITY>
89.90010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01332

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Ceftizoxime

> <SYNONYMS>
7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Ceftizoxima; Ceftizoxime; Ceftizoximum; syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid

> <PRODUCTS>
Cefizox

> <INTERNATIONAL_BRANDS>
Epocelin

> <SALTS>
Ceftizoxime sodium

$$$$