Mrv1652312081619482D          

 27 28  0  0  1  0            999 V2000
    4.0812   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -0.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.1806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3983    0.1806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3983   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    0.7639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    1.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.1932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    1.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.5931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -2.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -2.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001745

> <DATABASE_NAME>
drugbank

> <SMILES>
O.NC1=NC(=CS1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O5S2.H2O/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6;/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23);1H2/b18-7-;/t8-,12-;/m1./s1

> <INCHI_KEY>
QWUVJQSNISEEQI-KYIYMPJCSA-N

> <FORMULA>
C14H15N5O6S2

> <MOLECULAR_WEIGHT>
413.42

> <EXACT_MASS>
413.046375571

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11704629608204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-1.6684494165653514

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.199604801824555

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.742553345955709

> <JCHEM_PKA_STRONGEST_BASIC>
7.447509211165475

> <JCHEM_POLAR_SURFACE_AREA>
158.20999999999998

> <JCHEM_REFRACTIVITY>
94.34489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omnicef hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001745

> <NAME>
Cefdinir monohydrate

> <DRUG_DRUGBANK_ID>
DB00535

> <DRUG_NAME>
Cefdinir

> <CAS_NUMBER>
213978-34-8

> <UNII>
6E7SN358SE

$$$$