8364
  -OEChem-03032017223D

 40 40  0     1  0  0  0  0  0999 V2000
    0.2475   -0.1361    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -1.8608    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -2.1560   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.1377   -0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4872   -0.6267    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.5548    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891    0.0854   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -0.7280    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -0.6728   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.6060    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2070    0.0415   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.8091    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.0895    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -0.7982   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    1.2867   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -0.1033   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    1.9816   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    1.2867   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883    0.2778   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.6157   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.8083    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    2.1751   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.0398    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    0.2322   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.0795   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -1.7186   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.8640    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206   -1.6669   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1854   -0.8269    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.0765    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    2.6470    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    1.1791    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1175   -0.5435   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465    1.0247   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787    0.1818   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.8553    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216   -0.6315   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    3.0642   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.8280   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -2.4584   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(CC)COC(=O)C1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3

> <INCHI_KEY>
FMRHJJZUHUTGKE-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019043473161390544

> <JCHEM_AVERAGE_POLARIZABILITY>
28.804847774838237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
5.345735294333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719426004605916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287631969569434

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
72.2124

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$