Mrv1652306221718312D          

 27 28  0  0  0  0            999 V2000
    1.8372    0.7761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8372   -0.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.1887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    0.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0120   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    1.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9920   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -1.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -1.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    2.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920   -0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001744

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O5S.H2O/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);1H2/t10-,11-,15-;/m1./s1

> <INCHI_KEY>
NBFNMSULHIODTC-CYJZLJNKSA-N

> <FORMULA>
C16H19N3O6S

> <MOLECULAR_WEIGHT>
381.4

> <EXACT_MASS>
381.099456518

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.861775377693284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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-carboxylic acid hydrate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.4445366809266313

> <ALOGPS_LOGS>
-2.96

> <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>
132.96

> <JCHEM_REFRACTIVITY>
90.95450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephadroxil hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001744

> <NAME>
Cefadroxil monohydrate

> <DRUG_DRUGBANK_ID>
DB01140

> <DRUG_NAME>
Cefadroxil

> <CAS_NUMBER>
66592-87-8

> <UNII>
280111G160

$$$$