Mrv0541 02231219292D          

 25 25  0  0  1  0            999 V2000
   16.4312  -15.1639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0986  -14.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7660  -15.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5112  -15.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862  -15.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2011  -16.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5507  -14.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6466  -14.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0986  -13.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8132  -13.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8132  -12.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5276  -12.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0986  -12.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5276  -11.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420  -10.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420  -10.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9565   -9.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0335  -15.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2488  -15.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0773  -14.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2927  -14.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1211  -13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7235  -13.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651  -12.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  1  8  1  1  0  0  0
  2  9  1  1  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002341

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19?/m0/s1

> <INCHI_KEY>
YRTJDWROBKPZNV-LSAJIUQUSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98810330259776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,2R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.636608624999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678218203398721

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359015207499

> <JCHEM_PKA_STRONGEST_BASIC>
-2.93524020776586

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
98.53769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-iso-15-keto-PGE2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002341

> <GENERIC_NAME>
8-iso-15-keto-PGE2

> <SYNONYMS>
(5Z,8b,11a,13E)-11-hydroxy-9,15-dioxo-Prosta-5,13-dien-1-oate; (5Z,8b,11a,13E)-11-hydroxy-9,15-dioxo-Prosta-5,13-dien-1-oic acid; 8-Iso-15-keto-Prostaglandine E2

$$$$