Mrv1652309072219482D          

 21 21  0  0  1  0            999 V2000
   -8.9052    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    5.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9204    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    5.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7934    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.8579    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1

> <INCHI_KEY>
CCPPLLJZDQAOHD-GJGKEFFFSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21716220858793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

> <JCHEM_LOGP>
5.483879889333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881672841822855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825765268619

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
86.92309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(+)-vernolic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0253820

> <GENERIC_NAME>
(+)-vernolic acid

$$$$