Mrv0541 02271200292D          

 30 30  0  0  1  0            999 V2000
    7.5129   -9.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   -8.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7672   -9.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -9.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5923   -9.9485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1816   -7.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6327   -8.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -9.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302   -9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024   -8.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9872   -8.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594   -7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442   -7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1164   -6.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5568   -7.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9012   -6.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0735   -5.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8583   -4.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0305   -4.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4608   -4.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818  -10.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0767  -10.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405  -11.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249  -12.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8888  -12.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731  -13.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0370  -14.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5213  -14.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1851  -15.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454  -11.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  2  0  0  0  0
  5 22  1  1  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 24 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM041409

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19-,20-,21+/m1/s1

> <INCHI_KEY>
AWSHXGOINMVSGP-CDCWMRKJSA-N

> <FORMULA>
C23H38O7

> <MOLECULAR_WEIGHT>
426.5436

> <EXACT_MASS>
426.26175357

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71584973615388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl (5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.050727238999999

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.11698057891612

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.463053368729145

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973959065529568

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
116.459

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl (5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prostaglandin D2-1-glyceryl ester

$$$$