Mrv1718003221817552D          

 42 36  0  0  0  0            999 V2000
    0.8294    0.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8294   -0.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    0.7867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0044   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    0.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -2.0946    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    1.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.4555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -1.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -1.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -0.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -0.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -0.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    0.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -2.0812    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.8543    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  1  0  0  0  0
  1 20  1  6  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
  7 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  CHG  2  17  -1  35   1
M  END
> <DATABASE_ID>
DBSALT001119

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.O.[Na+].[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC(N)C(O)=O)OC)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N7O7S3.Na.7H2O/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);;7*1H2/q;+1;;;;;;;/p-1/t8?,14-,16+;;;;;;;;/m1......../s1

> <INCHI_KEY>
QCIJKKRQPRMHOX-IJARWDBPSA-M

> <FORMULA>
C16H34N7NaO14S3

> <MOLECULAR_WEIGHT>
667.65

> <EXACT_MASS>
667.1223566

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
49.52935433630343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7S)-7-{2-[(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 heptahydrate

> <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>
144.17920000000004

> <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-[(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 heptahydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001119

> <NAME>
Cefminox sodium hydrate

> <DRUG_DRUGBANK_ID>
DB09062

> <DRUG_NAME>
Cefminox

> <CAS_NUMBER>
1351813-81-4

> <UNII>
KZ89N378LQ

$$$$