Mrv1652309122214502D          

 20 19  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   -2.9684    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   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    0.3316    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  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC#C\C=C/CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-8,13-17H2,1H3,(H,19,20)/b12-11-

> <INCHI_KEY>
BWSIKEZDJMZITO-QXMHVHEDSA-N

> <FORMULA>
C18H30O2

> <MOLECULAR_WEIGHT>
278.436

> <EXACT_MASS>
278.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.35172147256495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-octadec-7-en-9-ynoic acid

> <JCHEM_LOGP>
6.368505115666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.585988590367422

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.7636

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-octadec-7-en-9-ynoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0328935

> <GENERIC_NAME>
(7z)-octadec-7-en-9-ynoic acid

$$$$