Mrv1652305221920542D          

 29 29  0  0  1  0            999 V2000
    9.1283   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568   -3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699   -2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3983   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8399   -0.5881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0553   -0.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335    3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    0.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8515    2.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244    1.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1824    0.5103    0.0000 H   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
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  3  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  1  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 15 21  1  1  0  0  0
 22 18  2  0  0  0  0
 19 23  1  1  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 15 26  1  1  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 19 29  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022625

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](O)(CCCCC)C=C[C@@]1([H])[C@]([H])(O)CC(=O)[C@]1([H])CCCCCCC(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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
GMVPRGQOIOIIMI-DODZYUBVSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.34648423950887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.5871917936666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.680474481265463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353232088584439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175145935014

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.31849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alprostadil

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022625

> <GENERIC_NAME>
Prostaglandin E1

$$$$