Mrv1652302241718332D          

 26 27  0  0  1  0            999 V2000
    2.7069    0.5635    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    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.8010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2615    1.8010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2615    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    2.7542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0220    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127    1.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    3.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.8010    0.0000 C   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
    0.5635   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7069   -1.0865    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  1  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2  25  -1  26   1
M  END
> <DATABASE_ID>
DBSALT002304

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)C2=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O5S.Na/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);/q;+1/p-1/t10-,11-,15-;/m1./s1

> <INCHI_KEY>
GQOVFIUWRATNJC-CYJZLJNKSA-M

> <FORMULA>
C16H16N3NaO5S

> <MOLECULAR_WEIGHT>
385.37

> <EXACT_MASS>
385.07083608

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38730779891459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-2.4445366809266313

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.477807251825855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4453755750801403

> <JCHEM_PKA_STRONGEST_BASIC>
7.221642025953483

> <JCHEM_POLAR_SURFACE_AREA>
135.79

> <JCHEM_REFRACTIVITY>
101.7916

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium cefadroxil(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002304

> <NAME>
Cefadroxil sodium

> <DRUG_DRUGBANK_ID>
DB01140

> <DRUG_NAME>
Cefadroxil

> <CAS_NUMBER>
42284-83-3

> <UNII>
SSZ6380I0I

$$$$