4HD
  Mrv0541 02241213122D          

 26 25  0  0  0  0            999 V2000
   -3.9422   -1.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -1.6735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3699   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  1  0  0  0
  6 26  1  1  0  0  0
  7  8  2  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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07111

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1

> <INCHI_KEY>
IFRKCNPQVIJFAQ-HBUOOPIGSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9956044563944998

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57114102606967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.521653760666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.894902143828041

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644927011205074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8574501277221938

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
112.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

$$$$