9-dJ1-phytoprostane
  Mrv2104 06072104202D          

 21 21  0  0  1  0            999 V2000
    6.4206   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136   -0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213   -2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358   -3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3648   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2227   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9371   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6516   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3661   -3.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6516   -4.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -2.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 18 20  1  0  0  0  0
 10 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000213

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC1C=CC(=O)\C1=C/C=C\CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O3/c1-2-15-13-14-17(19)16(15)11-9-7-5-3-4-6-8-10-12-18(20)21/h7,9,11,13-15H,2-6,8,10,12H2,1H3,(H,20,21)/b9-7-,16-11-

> <INCHI_KEY>
WRLHJNCNGIFTDZ-PUNCNYEPSA-N

> <FORMULA>
C18H26O3

> <MOLECULAR_WEIGHT>
290.403

> <EXACT_MASS>
290.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9903625642186175

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75637636508111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-11-[(1Z)-2-ethyl-5-oxocyclopent-3-en-1-ylidene]undec-9-enoic acid

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.929934057999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.275970519162158

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283954664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.941360652672635

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
88.1317

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-11-[(1Z)-2-ethyl-5-oxocyclopent-3-en-1-ylidene]undec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$