5HE
  Mrv0541 02241213152D          

 24 23  0  0  0  0            999 V2000
    0.0043   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.6940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7102   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.1100    0.0000 H   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  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  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
 16 23  1  6  0  0  0
 16 24  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07172

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1

> <INCHI_KEY>
FTAGQROYQYQRHF-CBVHGRPESA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9961767036497391

> <JCHEM_AVERAGE_POLARIZABILITY>
37.203040553213796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.865306513915215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584101629727195

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5455153026731738

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.5861

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

$$$$