LMFA01030060
  Mrv1652303312018262D          

 19 18  0  0  0  0            999 V2000
   11.5406    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2551    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9696    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3986    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1131    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5421    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2566    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5421    6.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0011    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5722    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8578    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109641

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCC\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8-

> <INCHI_KEY>
QSBYPNXLFMSGKH-HJWRWDBZSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.441

> <EXACT_MASS>
268.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.93843073031773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-heptadec-9-enoic acid

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
6.339229786

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
82.8012

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-9-heptadecenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109641

> <GENERIC_NAME>
Margaroleic acid

$$$$