Mrv1652309042000052D          

 20 19  0  0  0  0            999 V2000
10009.534410005.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.249710005.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.963010005.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.678410005.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.963010004.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.819010005.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.105710005.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.390410005.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.675010005.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.961810005.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.246810005.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.532310005.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.817510005.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.103010005.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.388510005.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.674010005.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.959210005.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.242610005.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.528110005.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.242610006.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003049

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
QQHJDPROMQRDLA-UHFFFAOYSA-N

> <FORMULA>
C16H30O4

> <MOLECULAR_WEIGHT>
286.407

> <EXACT_MASS>
286.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.370636137216245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadecanedioic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.9363410126666665

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
78.74899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003049

> <GENERIC_NAME>
Hexadecanedioic acid

$$$$