Mrv1652311101716532D          

 25 24  0  0  0  0            999 V2000
    2.8065    5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    4.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    2.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657    2.0328    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
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0234854

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+

> <INCHI_KEY>
NPDSHTNEKLQQIJ-ZJHFMPGASA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42721081023866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677864657474

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745528848431

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759708475080179

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.03429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0234854

> <GENERIC_NAME>
(10e,12z)-9-hydroxyoctadeca-10,12-dienoic acid

$$$$