Mrv0541 02231219382D          
 
 25 25  0  0  0  0            999 V2000
    8.9877   -7.9454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9845   -8.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2137   -7.6599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826   -7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -8.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689   -9.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976   -8.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866   -6.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4188   -7.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8627   -9.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -8.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2411   -7.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965   -9.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531   -7.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -8.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931  -10.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688   -7.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5277   -9.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3774   -7.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930   -7.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8051   -6.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1000   -8.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566   -9.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1064   -8.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283   -9.0803    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  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5  7  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003034

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=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/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <INCHI_KEY>
ANOICLBSJIMQTA-WXGBOJPQSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66980751404435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.8633484803333324

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.980513975690979

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.404553463335216

> <JCHEM_PKA_STRONGEST_BASIC>
-1.635846608129408

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
100.5517

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin D3

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003034

> <GENERIC_NAME>
Prostaglandin D3

> <SYNONYMS>
(5Z,13E,15S,17Z)-9alpha,15-dihydroxy-11-oxoprosta-5,13,17-trien-1-oate; (5Z,13E,15S,17Z)-9alpha,15-dihydroxy-11-oxoprosta-5,13,17-trien-1-oic acid; 9S,15S-dihydroxy-11-oxo-5Z,13E,17Z-prostatrienoate; 9S,15S-dihydroxy-11-oxo-5Z,13E,17Z-prostatrienoic acid; PGD3

$$$$