Mrv1652309122213302D          

 21 20  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)\C=C\C(=O)CCCC\C=C\CCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,9-10,15-16H,1,3-8,11-14H2,(H,20,21)/b10-9+,16-15+

> <INCHI_KEY>
YUAMLBJTILMTGK-DSIBUQCCSA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.419

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58303526776237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,9E)-4-oxooctadeca-2,9,17-trienoic acid

> <JCHEM_LOGP>
5.658161375333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.926508469670747

> <JCHEM_PKA_STRONGEST_BASIC>
-7.000534952493106

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
89.15769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,9E)-4-oxooctadeca-2,9,17-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0328223

> <GENERIC_NAME>
(2e,9e)-4-oxooctadeca-2,9,17-trienoic acid

$$$$