Mrv1718003221817572D          

 38 39  0  0  0  0            999 V2000
   -1.1638   -0.4067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.8362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.4351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    3.3108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.3728   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    2.4859    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4519    2.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -2.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -1.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    0.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    2.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -2.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335    1.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267    2.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4519    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3841    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -2.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9154   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    0.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -2.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -3.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  2  0  0  0  0
  7 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 27  2  0  0  0  0
 10 33  1  0  0  0  0
 11 33  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 19 13  1  1  0  0  0
 13 26  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  2  0  0  0  0
 32 16  1  6  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  6  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  2   4   1   8  -1
M  END
> <DATABASE_ID>
DBSALT001118

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H]N([H])[C@H](CSCC(=O)N([H])[C@]1(OC)C(=O)N2C(C([O-])=O)=C(CSC3=NN=NN3C)CS[C@]12[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N7O7S3.Na/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);/q;+1/p-1/t8-,14-,16+;/m1./s1

> <INCHI_KEY>
SBIDXLKJYJVQOE-YNJMIPHHSA-M

> <FORMULA>
C16H20N7NaO7S3

> <MOLECULAR_WEIGHT>
541.55

> <EXACT_MASS>
541.04840381

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.474760018784266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-3.6286731975812008

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.200626106612592

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5527738984837431

> <JCHEM_PKA_STRONGEST_BASIC>
8.823896140228564

> <JCHEM_POLAR_SURFACE_AREA>
205.69

> <JCHEM_REFRACTIVITY>
144.17919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001118

> <NAME>
Cefminox sodium

> <DRUG_DRUGBANK_ID>
DB09062

> <DRUG_NAME>
Cefminox

> <CAS_NUMBER>
75498-96-3

> <UNII>
YNM4DBJ3N8

$$$$