Mrv1909 02052022452D          

 26 27  0  0  0  0            999 V2000
    4.5564    0.1457    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5384    3.6783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5384    2.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    4.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    3.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7133    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    4.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    2.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    2.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    4.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6820    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    1.2089    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1564    3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    4.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    4.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    4.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  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
 19 24  1  0  0  0  0
 14 25  1  1  0  0  0
  2 26  1  6  0  0  0
M  CHG  2   1   1  18  -1
M  END
> <DATABASE_ID>
DBSALT000261

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O4S.Na/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);/q;+1/p-1/t10-,11-,15-;/m1./s1

> <INCHI_KEY>
NZDYPHVJLWMLJI-CYJZLJNKSA-M

> <FORMULA>
C16H16N3NaO4S

> <MOLECULAR_WEIGHT>
369.37

> <EXACT_MASS>
369.07592146

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3710746978182149

> <JCHEM_AVERAGE_POLARIZABILITY>
34.411090392706015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.142065140712305

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912235819211977

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.259964562088311

> <JCHEM_PKA_STRONGEST_BASIC>
7.228535382145828

> <JCHEM_POLAR_SURFACE_AREA>
115.56

> <JCHEM_REFRACTIVITY>
99.81070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000261

> <NAME>
Cefalexin sodium

> <DRUG_DRUGBANK_ID>
DB00567

> <DRUG_NAME>
Cephalexin

> <CAS_NUMBER>
38932-40-0

> <UNII>
F78YJG0WXK

$$$$