Mrv1652312081619482D          

 51 54  0  0  1  0            999 V2000
    2.5782   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -0.8323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3902   -0.8323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3902   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -2.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -0.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    0.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    1.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1299    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    4.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    0.9178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -0.4198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6539   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105   -1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105   -0.8323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6855   -0.8323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6855   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -2.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -0.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    0.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    1.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9458    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864    4.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    0.9178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -0.4198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105   -3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394   -3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9573    0.0000 O   0  0  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  6  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 37 45  1  6  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001743

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)C2=O)C(O)=O.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/2C16H17N3O5S.H2O/c2*1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2*2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t2*10-,11-,15-;/m11./s1

> <INCHI_KEY>
AJAMDISMDZXITN-QXBGZBSVSA-N

> <FORMULA>
C32H36N6O11S2

> <MOLECULAR_WEIGHT>
744.79

> <EXACT_MASS>
744.188348351

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00727305601929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((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>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.477807251825855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4453755750801403

> <JCHEM_PKA_STRONGEST_BASIC>
7.221642025953483

> <JCHEM_POLAR_SURFACE_AREA>
132.95999999999998

> <JCHEM_REFRACTIVITY>
90.9545

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(cephadroxil) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001743

> <NAME>
Cefadroxil hemihydrate

> <DRUG_DRUGBANK_ID>
DB01140

> <DRUG_NAME>
Cefadroxil

> <CAS_NUMBER>
119922-85-9

> <UNII>
J9CMF6461M

$$$$