Mrv1652309272007412D          

 19 18  0  0  0  0            999 V2000
   21.3322    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6177    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9035    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4745    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7600    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0458    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3312    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6168    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4734    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7590    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    4.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    6.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 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
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB004676

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

> <INCHI_KEY>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.485590462915404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecanoic acid

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
6.701151442666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.68459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004676

> <GENERIC_NAME>
Heptadecanoic acid

$$$$