1187
  Mrv0541 02231215182D          

 22 22  0  0  1  0            999 V2000
    1.6500   -3.3001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01187

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3

> <INCHI_KEY>
IWRUDYQZPTVTPA-UHFFFAOYSA-N

> <FORMULA>
C19H29IO2

> <MOLECULAR_WEIGHT>
416.3368

> <EXACT_MASS>
416.121223592

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29389553153004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 10-(2-iodophenyl)undecanoate

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.886209010666667

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
101.60239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01187

> <SECONDARY_ACCESSION_NUMBERS>
APRD01312; DB13498

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iophendylate

> <SYNONYMS>
Ethyl 10-(p-iodophenyl)-undecanoate; Ethyl 10-(p-iodophenyl)hendecanoate; Ethyl 10-(p-iodophenyl)undecylate; Iofendylate

> <INTERNATIONAL_BRANDS>
Ethiodan; Pantopaque

$$$$