Mrv0541 02241200332D          

 22 21  0  0  0  0            999 V2000
   17.6020  -16.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6020  -16.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3165  -15.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3165  -14.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6020  -14.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862  -13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6020  -13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006  -13.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1717  -13.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875  -13.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3151  -13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4572  -13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1730  -13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0296  -13.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427  -13.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4585  -13.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7441  -13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282  -13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4585  -12.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7441  -14.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282  -14.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138  -13.1160    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010221

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/CC(O)C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7-

> <INCHI_KEY>
QRHSEDZBZMZPOA-ZJSQCTGTSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.4443

> <EXACT_MASS>
312.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6467127600122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12Z,15Z)-9,10-dihydroxyoctadeca-12,15-dienoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
3.9602546603333324

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.874410270233149

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325350926157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148519701913454

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
91.54979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10-DiHODE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010221

> <GENERIC_NAME>
9,10-DiHODE

$$$$