Mrv1902 03081921382D          

 25 25  0  0  0  0            999 V2000
   -0.7651   -1.1696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    0.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    1.7178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    1.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    0.0678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7811   -0.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7811    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -1.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    3.3151    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 22  3  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  2   4  -1  25   1
M  END
> <DATABASE_ID>
DBSALT002849

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m1./s1

> <INCHI_KEY>
GXCRUTWHNMMJEK-WYUVZMMLSA-M

> <FORMULA>
C13H12N3NaO6S

> <MOLECULAR_WEIGHT>
361.3

> <EXACT_MASS>
361.03445057

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.67447607566728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-1.780770973333333

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.15322172309048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.114015773997155

> <JCHEM_PKA_STRONGEST_BASIC>
-6.22689265347667

> <JCHEM_POLAR_SURFACE_AREA>
139.63

> <JCHEM_REFRACTIVITY>
88.3427

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002849

> <NAME>
Cefacetrile sodium

> <DRUG_DRUGBANK_ID>
DB01414

> <DRUG_NAME>
Cefacetrile

> <CAS_NUMBER>
23239-41-0

> <UNII>
87TH1FJY1N

$$$$