17477
  -OEChem-10061700293D

 43 44  0     0  0  0  0  0  0999 V2000
   -5.3735   -2.0666    1.8277 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765    2.0642    1.8312 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    3.1014   -1.0262 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -3.1003   -1.0271 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3524    1.1571   -1.5330 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.3519   -1.1554   -1.5373 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.0004    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2507   -1.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.2495   -1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2162   -2.2352   -0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.2357   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317   -1.1705    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341    1.1688    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    0.3952    0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -0.3948    0.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    0.5403    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.5408    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -0.4005    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    0.3998    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    0.1311    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.1324    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320   -0.2479    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1332    0.2477    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640    1.6339   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645   -1.6334   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.2670    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -0.2672    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386    0.8456   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -0.8449   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546    1.7866   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546   -1.7855   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1723   -1.2285    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738    1.2279    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    1.0255    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.7575    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.0280    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.7571    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.0003    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    0.0025    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    2.6401   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931   -2.6383   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150   -2.8901   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158    2.8904   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 32  1  0  0  0  0
 10 42  1  0  0  0  0
 11 33  1  0  0  0  0
 11 43  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 27  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 28  1  0  0  0  0
 22 32  1  0  0  0  0
 23 29  1  0  0  0  0
 23 33  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13741

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FZDZULUFHNDEDJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=C(I)C(NC(=O)COCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

> <INCHI_KEY>
FZDZULUFHNDEDJ-UHFFFAOYSA-N

> <FORMULA>
C18H10I6N2O7

> <MOLECULAR_WEIGHT>
1127.712

> <EXACT_MASS>
1127.47562

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
64.57577675831544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]methoxy}acetamido)-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
6.837952532999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.626983156952332

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.024923282347553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.247407910223423

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
176.4237

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioglycamic acid

> <JCHEM_VEBER_RULE>
0

$$$$