PTG
  Mrv0541 02241214052D          

 24 24  0  0  0  0            999 V2000
   -3.9683   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3244    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.6869    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  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08435

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C\C=C\CCCC(O)=O)C=CC(=O)\C1=C/C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1

> <INCHI_KEY>
VHRUMKCAEVRUBK-XOVNXQNQSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954655306066433

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87152288302251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(1S,5Z)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.457149731333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.237349040210486

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.658500253952181

> <JCHEM_PKA_STRONGEST_BASIC>
-5.001707861342161

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
98.4503

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid

$$$$