Mrv0541 02241201442D          

 26 25  0  0  1  0            999 V2000
   23.4628   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7878   -5.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1126   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1380   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4375   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   -5.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3055   -5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0427   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7572   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1861   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6150   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3295   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0440   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7585   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4730   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1874   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9019   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -7.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-

> <INCHI_KEY>
IEPGNWMPIFDNSD-HZJYTTRNSA-N

> <FORMULA>
C21H38O4

> <MOLECULAR_WEIGHT>
354.524

> <EXACT_MASS>
354.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45484864319167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.247333896333334

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
105.54269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0201518

> <GENERIC_NAME>
glyceryl 2-linoleate

$$$$