Mrv1572004221603182D          

 42 43  0  0  0  0            999 V2000
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  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
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31  1  1  4  0  0  0
 31 21  2  0  0  0  0
 32  2  1  4  0  0  0
 32 22  2  0  0  0  0
 33  7  2  0  0  0  0
 33 19  1  4  0  0  0
 34  8  2  0  0  0  0
 34 20  1  4  0  0  0
 35  7  1  0  0  0  0
 36  8  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  2  0  0  0  0
 40 23  1  0  0  0  0
 41 24  2  0  0  0  0
 42 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016731

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N=C(O)CCCCC(O)=NC2=C(I)C(C(O)=NC)=C(I)C(C(O)=O)=C2I)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)

> <INCHI_KEY>
SMQYOVYWPWASGU-UHFFFAOYSA-N

> <FORMULA>
C24H20I6N4O8

> <MOLECULAR_WEIGHT>
1253.871

> <EXACT_MASS>
1253.55493

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
82.81388680264521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-{[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]-C-hydroxycarbonimidoyl}-1-hydroxypentylidene)amino]-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)benzoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
7.478097721220225

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7083276972779897

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1817199271662773

> <JCHEM_PKA_STRONGEST_BASIC>
3.6924300608207044

> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999998

> <JCHEM_REFRACTIVITY>
214.4848000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iocarmate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iocarmic acid

> <CAS>
10397-75-8

$$$$