Mrv1909 02282018102D          

 14 14  0  0  0  0            999 V2000
   -1.7785   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03941

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03941

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
p-Heptylphenol

> <SYNONYMS>
4-Heptylphenol; 4-n-Heptylphenol; p-Hydroxyheptylbenzene

$$$$