16143
  -OEChem-02282013103D

 34 34  0     0  0  0  0  0  0999 V2000
   -5.5383   -0.0059   -0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.0463    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.0079   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.0277    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -0.0320    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    0.0074    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    0.0563   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    0.0034    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.0164   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    1.2097    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -1.2060    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    1.2065   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -1.2093   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -0.0031   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.9732    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    0.7878    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.8360   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.9263   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.9406   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.8145   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    0.7996    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -0.9602    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    0.8714    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.8737    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    0.9951   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -0.7621   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.9600    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    0.8068    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909    0.0494   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    2.1566    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.1504    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    2.1530   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157   -2.1546   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.9136   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03941

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

> <INCHI_KEY>
KNDDEFBFJLKPFE-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004930751499314469

> <JCHEM_AVERAGE_POLARIZABILITY>
24.332651722574987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-heptylphenol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.850513873666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.306872691922123

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4407841004502995

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.68610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

$$$$