Mrv1718005281814022D          

 41 44  0  0  0  0            999 V2000
    0.2770   -0.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.3511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2770    0.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7052   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -0.4608    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -2.4719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    0.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.7285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960    0.3511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    1.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -2.0133    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -2.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10  7  1  0  0  0  0
  3 12  1  1  0  0  0
 13 12  1  0  0  0  0
  4 14  1  0  0  0  0
 15 10  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  2  0  0  0  0
 21 14  1  0  0  0  0
 22  9  2  0  0  0  0
 23  2  2  0  0  0  0
 24 11  2  0  0  0  0
 25 11  2  0  0  0  0
 26 13  2  0  0  0  0
 27 17  1  0  0  0  0
 28 17  2  0  0  0  0
 29 20  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 32 15  1  0  0  0  0
 33  8  1  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 36 33  2  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 29  1  0  0  0  0
 40 34  1  0  0  0  0
  2  3  1  0  0  0  0
 21  5  1  0  0  0  0
 29 38  2  0  0  0  0
 39 37  1  0  0  0  0
 19 15  1  0  0  0  0
  4 41  1  6  0  0  0
M  CHG  2   8   1  27  -1
M  END
> <DATABASE_ID>
DBSALT002707

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@]12SCC(C[N+]3=C4CCCC4=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N6O5S2.H2O4S/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27;1-5(2,3)4/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32);(H2,1,2,3,4)/b26-15-;/t16-,20-;/m1./s1

> <INCHI_KEY>
RKTNPKZEPLCLSF-QHBKFCFHSA-N

> <FORMULA>
C22H24N6O9S3

> <MOLECULAR_WEIGHT>
612.65

> <EXACT_MASS>
612.076689899

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.265015553236005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridin-1-ium; sulfuric acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-4.020851634450208

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.806327547127056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674932085784361

> <JCHEM_PKA_STRONGEST_BASIC>
3.5370084810363314

> <JCHEM_POLAR_SURFACE_AREA>
153.92

> <JCHEM_REFRACTIVITY>
141.296

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridin-1-ium; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002707

> <NAME>
Cefpirome sulfate

> <DRUG_DRUGBANK_ID>
DB13682

> <DRUG_NAME>
Cefpirome

> <CAS_NUMBER>
98753-19-6

> <UNII>
BA5ALU2ZT9

$$$$