Mrv1909 02052022552D          

 21 20  0  0  0  0            999 V2000
    4.9443   -0.5579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.6064    0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.7959    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.6813    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -1.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.6830    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.5515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  2   1   1  18  -1
M  END
> <DATABASE_ID>
DBSALT000267

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(=O)NC1=C(I)C(C([O-])=O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1

> <INCHI_KEY>
ZEYOIOAKZLALAP-UHFFFAOYSA-M

> <FORMULA>
C11H8I3N2NaO4

> <MOLECULAR_WEIGHT>
635.8954

> <EXACT_MASS>
635.751581689

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000005929566332

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12487074184352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3,5-diacetamido-2,4,6-triiodobenzoate

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.8930828936666666

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.841682571367873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.167669970099123

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240460823875686

> <JCHEM_POLAR_SURFACE_AREA>
98.32999999999998

> <JCHEM_REFRACTIVITY>
113.96480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000267

> <NAME>
Diatrizoate sodium

> <DRUG_DRUGBANK_ID>
DB00271

> <DRUG_NAME>
Diatrizoate

> <CAS_NUMBER>
737-31-5

> <UNII>
V5403H8VG7

$$$$