PG2
  Mrv0541 02231215562D          

 29 29  0  0  0  0            999 V2000
   -3.5770   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    1.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7726    2.2989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5976    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1851    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -1.0332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1851   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    2.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    2.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    0.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 23  1  1  0  0  0
  9 27  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  6  0  0  0
 12 28  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  1  0  0  0
 15 29  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02056

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <INCHI_KEY>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974680869950127

> <JCHEM_AVERAGE_POLARIZABILITY>
40.78026836323468

> <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)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.2252701369999994

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.677904116939441

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.404553500058355

> <JCHEM_PKA_STRONGEST_BASIC>
-1.597397911002534

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
99.43509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02056

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02562; DB08863

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Prostaglandin D2

> <SYNONYMS>
(5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate; (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate; 11-Dehydroprostaglandin F2-alpha; PGD2

$$$$