Mrv1652305221921022D          

 40 39  0  0  1  0            999 V2000
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    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
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  3  2  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  1  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27  3  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
  7 30  1  4  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 10 33  1  4  0  0  0
 11 34  1  4  0  0  0
 35 12  1  0  0  0  0
 36 13  1  0  0  0  0
 17 37  1  4  0  0  0
 38 18  1  0  0  0  0
 20 39  1  6  0  0  0
 21 40  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023215

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(CC)=C([H])C[C@]([H])(O)C([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(O)CC([H])=C([H])CC([H])=C([H])CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5?,9-8+,10-3?,11-6?,17-12?,18-13+/t20-,21+/m0/s1

> <INCHI_KEY>
CRDZYJSQHCXHEG-DTDCIGLFSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.97698860531031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,11E,13E,17S)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.290842693666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720813880416213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815640074612506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3076848340144305

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
114.42019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11E,13E,17S)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023215

> <GENERIC_NAME>
Neuroprotectin D1

$$$$