Mrv0541 02231219342D          

 24 24  0  0  1  0            999 V2000
   20.5874  -13.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1352  -10.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015  -10.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599  -12.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4678  -13.6713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1352  -13.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6831  -13.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7227  -14.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027  -13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1352  -12.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5477  -14.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8497  -11.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5642  -10.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8497  -11.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5642   -9.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0701  -13.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2787   -9.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2787   -8.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2854  -13.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1139  -12.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3292  -12.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9932   -8.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1577  -11.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3731  -11.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
 12  2  1  1  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002710

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1

> <INCHI_KEY>
UQOQENZZLBSFKO-POPPZSFYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.62729638841884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.375950963666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.998309190507722

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6842788055026645

> <JCHEM_PKA_STRONGEST_BASIC>
-1.59725889520801

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.08989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin J2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002710

> <GENERIC_NAME>
Prostaglandin J2

> <SYNONYMS>
11-oxo-15S-hydroxy-5Z,8Z,13E-prostatrienoate; 11-oxo-15S-hydroxy-5Z,8Z,13E-prostatrienoic acid; 9-Deoxy-delta-9-pgd2; 9-Deoxy-delta-9-prostaglandin D2; PGJ2

$$$$