Mrv1909 02052022532D          

 33 32  0  0  0  0            999 V2000
   -0.3085    2.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    3.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    4.0215    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    1.5446    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    0.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    1.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    1.5429    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    2.7773    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1218    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -0.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    0.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5615   -0.2135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2844    0.2203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0073   -0.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7301    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532   -0.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.2203    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8746    1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  7 10  2  0  0  0  0
 22 21  1  0  0  0  0
 26 21  1  0  0  0  0
 21 32  1  1  0  0  0
 23 22  1  0  0  0  0
 22 27  1  1  0  0  0
 24 23  1  0  0  0  0
 23 28  1  1  0  0  0
 25 24  1  0  0  0  0
 24 29  1  6  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 33 31  1  0  0  0  0
M  CHG  2  17  -1  31   1
M  END
> <DATABASE_ID>
DBSALT000844

> <DATABASE_NAME>
drugbank

> <SMILES>
C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)NC1=C(I)C(C([O-])=O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
MIKKOBKEXMRYFQ-WZTVWXICSA-N

> <FORMULA>
C18H26I3N3O9

> <MOLECULAR_WEIGHT>
809.1272

> <EXACT_MASS>
808.880309705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <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>
methyl[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium 3,5-diacetamido-2,4,6-triiodobenzoate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
2.8930828936666666

> <ALOGPS_LOGS>
-3.55

> <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>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000844

> <NAME>
Diatrizoate meglumine

> <DRUG_DRUGBANK_ID>
DB00271

> <DRUG_NAME>
Diatrizoate

> <CAS_NUMBER>
131-49-7

> <UNII>
3X9MR4N98U

$$$$