Mrv1652304202019572D          
 
 23 23  0  0  1  0            999 V2000
   13.8036  -15.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -14.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9670  -15.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5147  -15.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507  -14.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5147  -13.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5069  -14.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6742  -16.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2258  -15.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2676  -14.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042  -14.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8153  -13.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -14.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2375  -13.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9486  -14.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015  -13.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -14.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9787  -15.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6898  -15.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -15.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1539  -15.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8650  -15.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760  -15.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  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
 15 17  2  0  0  0  0
  5  7  2  0  0  0  0
  9 18  2  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  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021700

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O

> <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-GODQJPCRSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49321802157428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,5E)-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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.786482545828832

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.658500253952263

> <JCHEM_PKA_STRONGEST_BASIC>
-5.001707861342161

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.45029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta12,14-PGJ2

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Deoxy-d-12,14-PGJ2

> <CAS>
87893-55-8

> <SYNONYMS>
15-Deoxy-delta-12,14-prostaglandin J2

$$$$