Mrv1909 02062022462D          

 33 34  0  0  1  0            999 V2000
    5.9103   -1.6294    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.0267   -2.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.0478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8887   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    0.0478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7137   -0.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -1.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9832   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -1.9882    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2012   -2.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    0.4603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    0.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -1.0150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -0.3352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 15  1  1  0  0  0
  3  4  1  0  0  0  0
  4 18  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 19  1  6  0  0  0
 16 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  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
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  CHG  2   1   1  13  -1
M  END
> <DATABASE_ID>
DBSALT000345

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1F)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClFN3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1

> <INCHI_KEY>
PARMJFIQRZRMHG-VICXVTCVSA-M

> <FORMULA>
C19H18ClFN3NaO6S

> <MOLECULAR_WEIGHT>
493.87

> <EXACT_MASS>
493.0486566

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994415917645392

> <JCHEM_AVERAGE_POLARIZABILITY>
41.394088911142276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2S,5R,6R)-6-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.444441594666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.638424587889926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.747546333668006

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9294601599604333

> <JCHEM_POLAR_SURFACE_AREA>
115.57

> <JCHEM_REFRACTIVITY>
117.69059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000345

> <NAME>
Flucloxacillin sodium

> <DRUG_DRUGBANK_ID>
DB00301

> <DRUG_NAME>
Flucloxacillin

> <CAS_NUMBER>
34214-51-2

> <UNII>
LMG7C674WJ

$$$$