Mrv0541 02241218212D          

 24 23  0  0  0  0            999 V2000
   -5.8897   -3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8897   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    3.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.8027    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  3  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  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  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  2  3  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  2  3  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  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032466

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC=CCCC=CCC=CCCC=CCCC=CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)

> <INCHI_KEY>
PIFPCDRPHCQLSJ-UHFFFAOYSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55127486440741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosa-4,8,12,15,19-pentaenoic acid

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
7.114386484333333

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815639765409114

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosa-4,8,12,15,19-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,8,12,15,19-Docosapentaenoic acid

> <CAS>
2548-85-8

$$$$