Mrv1572011271512052D          

 22 22  0  0  0  0            999 V2000
   -1.0661   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -0.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    0.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -1.2471    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    1.2278    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    1.1939    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
  5  2  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09340

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)NC1=C(I)C=C(I)C(CC(CC)C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
YMOXVLQZFAUUKI-UHFFFAOYSA-N

> <FORMULA>
C15H18I3NO3

> <MOLECULAR_WEIGHT>
641.026

> <EXACT_MASS>
640.84208

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91334099214663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-butanamido-2,4,6-triiodophenyl)methyl]butanoic acid

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
6.212766027999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.144780514289431

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5167133593321407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947301579645601

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
115.32050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09340

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tyropanoic acid

> <INTERNATIONAL_BRANDS>
Bilopaque; Tyropaque

> <SALTS>
Tyropanoate sodium

$$$$