Mrv1718010261720022D          

 55 55  0  0  0  0            999 V2000
   -9.1263   11.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   11.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5552    9.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    9.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3027    9.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6730   10.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9499    8.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5796    8.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5882    8.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9585    9.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    7.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6126    8.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3531    8.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8518    6.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434    7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    6.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    5.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0323    5.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0323    4.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    4.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    4.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    4.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278    4.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    4.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    4.0954    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
  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  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01604

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C1([H])OC1([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])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-

> <INCHI_KEY>
DBWQSCSXHFNTMO-TYAUOURKSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54958923105651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460725440501144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091544372091

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9-epoxyeicosatrienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01604

> <NAME>
8,9-EET

$$$$