Mrv1652301121721422D          

 33 34  0  0  1  0            999 V2000
   -0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    3.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  24  -1  33   1
M  END
> <DATABASE_ID>
DBSALT002108

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CO[C@]1(NC(=O)CSC(F)F)[C@H]2OCC(CSC3=NN=NN3CCO)=C(N2C1=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18F2N6O7S2.Na/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24;/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27);/q;+1/p-1/t12-,15+;/m1./s1

> <INCHI_KEY>
PPPZBOLFWGINKN-YLCXCWDSSA-M

> <FORMULA>
C15H17F2N6NaO7S2

> <MOLECULAR_WEIGHT>
518.44

> <EXACT_MASS>
518.04658987

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87270612002213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7R)-7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.11065078133333328

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.471186891061802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.283114653760321

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5446488350170804

> <JCHEM_POLAR_SURFACE_AREA>
171.83

> <JCHEM_REFRACTIVITY>
130.49699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (6R,7R)-7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002108

> <NAME>
Flomoxef Sodium

> <DRUG_DRUGBANK_ID>
DB11935

> <DRUG_NAME>
Flomoxef

> <CAS_NUMBER>
92823-03-5

> <UNII>
445HIB8XNF

$$$$