Mrv1652312081619472D          

 38 40  0  0  1  0            999 V2000
   -3.8189    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -1.0751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2355   -0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -3.8456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -3.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -4.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.1510    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1358    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.4990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9960   -1.6584    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  4   6  -1  29   1  37  -1  38   1
M  END
> <DATABASE_ID>
DBSALT001474

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1

> <INCHI_KEY>
JEEWDSDYUSEQML-ROMZVAKDSA-M

> <FORMULA>
C22H21N6NaO7S2

> <MOLECULAR_WEIGHT>
568.55

> <EXACT_MASS>
568.08108367

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.866575442966344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-4.546334603125254

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.381835108448657

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.768974335433826

> <JCHEM_PKA_STRONGEST_BASIC>
4.260694561835416

> <JCHEM_POLAR_SURFACE_AREA>
194.04999999999998

> <JCHEM_REFRACTIVITY>
154.71799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001474

> <NAME>
Ceftazidime sodium

> <DRUG_DRUGBANK_ID>
DB00438

> <DRUG_NAME>
Ceftazidime

> <CAS_NUMBER>
73547-61-2

> <UNII>
CMC30V039K

$$$$