5PP
  Mrv0541 02241213152D          

 19 20  0  0  0  0            999 V2000
    0.1320   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07178

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=CC(O)=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3

> <INCHI_KEY>
OJLYTHOKCYLPMA-UHFFFAOYSA-N

> <FORMULA>
C17H20O2

> <MOLECULAR_WEIGHT>
256.3395

> <EXACT_MASS>
256.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02858619373932665

> <JCHEM_AVERAGE_POLARIZABILITY>
29.824865304410555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-pentyl-2-phenoxyphenol

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.461663726666668

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.531247938563455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.723445380780585

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
77.7249

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-PENTYL-2-PHENOXYPHENOL

$$$$