Mrv1652310011600492D          

 34 33  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    2.0329    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001976

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(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/h12-21H,2-11H2,1H3,(H,23,24)/b13-12+,15-14+,17-16+,19-18+,21-20+

> <INCHI_KEY>
YEKFYCQGYMVFKR-MBFZXKRTSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.512

> <EXACT_MASS>
330.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.773909069213495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid

> <ALOGPS_LOGP>
7.80

> <JCHEM_LOGP>
7.474131630666667

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884221256661808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.24929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosapentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001976

> <GENERIC_NAME>
Docosapentaenoic acid

> <SYNONYMS>
Docosapentaenoate; Docosapentaenoic acid

$$$$