Mrv1652306031609402D          

 28 28  0  0  0  0            999 V2000
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 11  2  0  0  0  0
 23 17  1  4  0  0  0
 24 12  2  0  0  0  0
 24 18  1  4  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045773

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(O)=NC1=C(I)C(C(O)=O)=C(I)C(N=C(O)CCCCC)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)

> <INCHI_KEY>
RRCCBBFPHXTAFB-UHFFFAOYSA-N

> <FORMULA>
C19H25I3N2O4

> <MOLECULAR_WEIGHT>
726.132

> <EXACT_MASS>
725.89484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
56.06428233226925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis[(1-hydroxyhexylidene)amino]-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
8.416479918333334

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.250356194856083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.379222656722985

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48842591303354344

> <JCHEM_POLAR_SURFACE_AREA>
102.48

> <JCHEM_REFRACTIVITY>
141.49770000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis[(1-hydroxyhexylidene)amino]-2,4,6-triiodobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-dihexanamido-2,4,6-triiodobenzoic acid

> <CAS>
67032-31-9

$$$$