878
  Mrv0541 02231216222D          

 16 16  0  0  0  0            999 V2000
    0.6456    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.6598    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02662

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)NC1=C(C=C(I)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
SHSWHSQPJKMCPN-UHFFFAOYSA-N

> <FORMULA>
C9H6INO5

> <MOLECULAR_WEIGHT>
335.0521

> <EXACT_MASS>
334.929065727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997329858122463

> <JCHEM_AVERAGE_POLARIZABILITY>
24.25939903318606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxyformamido)-5-iodobenzoic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.4070777146666664

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.428388994575448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4708064998711614

> <JCHEM_PKA_STRONGEST_BASIC>
-6.922512588248663

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
63.334600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02662

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Novo Nordisk a/S Compound

$$$$