Mrv1572004261605262D          

 35 36  0  0  1  0            999 V2000
   -5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2507    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9868    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3757   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.8579    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  2  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  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  6  0  0  0
 17 13  1  1  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
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 15 24  1  6  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27  4  1  0  0  0  0
 28  7  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 15 31  1  6  0  0  0
 16 32  1  1  0  0  0
 17 33  1  6  0  0  0
 18 34  1  1  0  0  0
 19 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM035502

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@]([H])(CCCCC)OO

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4+,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
SGUKUZOVHSFKPH-UAAPODJFSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.47

> <EXACT_MASS>
368.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.301941423611964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.406262963333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712417615263744

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355293577134534

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23678854343082

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
99.3921

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prostaglandin G2

> <CAS>
51982-36-6

$$$$