Mrv0541 02231219222D          

 25 25  0  0  1  0            999 V2000
   17.7088  -10.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0584   -8.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062   -5.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6727   -5.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2310   -7.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9388   -8.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6062   -8.3129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1938   -9.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2737   -8.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0188   -9.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1542   -8.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062   -7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5412   -9.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3207   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3207   -6.2504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7565   -8.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0352   -5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0352   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5850   -8.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7497   -4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8003   -7.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7497   -3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6288   -6.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4641   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8443   -6.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002115

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18+,19+/m0/s1

> <INCHI_KEY>
PXGPLTODNUVGFL-HMALSPAFSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07769855728773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
100.47070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-iso-PGF2β

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002115

> <GENERIC_NAME>
8-isoprostaglandin PGF2b

> <SYNONYMS>
8-iso-PGF2b; 8-iso-PGF2beta; 8-isoprostaglandin PGF2beta; 9R,11R,15S-trihydroxy-5Z,13E-prostadienoate; 9R,11R,15S-trihydroxy-5Z,13E-prostadienoic acid; 9R,11R,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]

$$$$