3037234
  -OEChem-10051719313D

 51 51  0     1  0  0  0  0  0999 V2000
   -5.1740    0.6042   -2.8933 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    0.7438   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -0.8864    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.9206   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -1.7786    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -1.3905    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -1.4339   -0.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3719   -0.5921   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -0.9973    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -0.1313   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -0.0200    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.5341    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -2.5337    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    0.2948   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715    0.9706   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    0.2700    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    2.2512   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    1.5506    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279   -0.0481    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8917    2.5411    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    0.5481    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9737    1.4923   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    0.1315   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.9839   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -1.7219    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.8274   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -2.4491   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.3212    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -1.5372   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.6737   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.4691   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -2.0471   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -0.9388    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    0.9236   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.2305   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -0.4168    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -1.5978   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7110   -2.3110   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   -3.5049   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -2.6307    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.1231   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    1.3589   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -0.4859    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390    3.0402   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1862    3.5380    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3284   -0.4880    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091    0.7535    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9780    1.3114   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    2.5323   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9907    1.3691   -0.0805 H   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
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 22 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01187

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$