Mrv1718010261720022D          

 54 53  0  0  0  0            999 V2000
    8.1908    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176    7.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    7.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031    5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    4.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    5.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    3.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    4.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 H   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
    2.1047    0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    0.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    0.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    2.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01597

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])=C([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-

> <INCHI_KEY>
NNDIXBJHNLFJJP-DTLRTWKJSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44345502523711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.150492194333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843936486031673

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771907472209

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922622479596956

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hete

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01597

> <NAME>
20-HETE

$$$$