9HO
  Mrv0541 02241213202D          

 22 21  0  0  0  0            999 V2000
   -6.7013   -0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869    0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.5390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4434   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.1230    0.0000 H   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
  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  1  0  0  0
 11 22  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07302

> <DATABASE_NAME>
drugbank

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

> <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+/t17-/m1/s1

> <INCHI_KEY>
InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81001760257372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
296.23514489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
296.4449

> <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>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9(S)-hode

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07302

> <DRUG_GROUPS>
experimental

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

$$$$