Mrv1909 02052022502D          

 30 31  0  0  1  0            999 V2000
    6.8927    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0822    3.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    2.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785    1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    2.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5990    1.9171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    2.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7940    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161    3.1630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    1.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308    2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    0.2414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0110    0.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    3.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7458    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    1.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8887    1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1753    0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    2.7991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    4.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    4.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    4.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  9  6  1  0  0  0  0
 13 15  1  0  0  0  0
  8 18  1  6  0  0  0
  3  5  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6  2  1  1  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  2  0  0  0  0
  7  8  1  0  0  0  0
  4 24  1  0  0  0  0
  7  9  1  0  0  0  0
 24 25  1  0  0  0  0
  7 10  1  0  0  0  0
 25 26  2  0  0  0  0
  8  6  1  0  0  0  0
 26 27  1  0  0  0  0
  8 11  1  0  0  0  0
 27 28  2  0  0  0  0
  9 12  2  0  0  0  0
 28 29  1  0  0  0  0
 10 13  2  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  CHG  2   1   1  16  -1
M  END
> <DATABASE_ID>
DBSALT000264

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1

> <INCHI_KEY>
VGEOUKPOQQEQSX-OALZAMAHSA-M

> <FORMULA>
C17H16N3NaO6S2

> <MOLECULAR_WEIGHT>
445.44

> <EXACT_MASS>
445.03782188

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9900425552281478

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78583971557288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-2.053037928674132

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.539261441674375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3542781760615754

> <JCHEM_PKA_STRONGEST_BASIC>
4.993812157943755

> <JCHEM_POLAR_SURFACE_AREA>
128.73000000000002

> <JCHEM_REFRACTIVITY>
113.26779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000264

> <NAME>
Cefapirin sodium

> <DRUG_DRUGBANK_ID>
DB01139

> <DRUG_NAME>
Cefapirin

> <CAS_NUMBER>
24356-60-3

> <UNII>
431LFF7I7J

$$$$