Mrv1572004261605222D          

 32 31  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3342    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  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
 12  9  1  0  0  0  0
 14 13  2  0  0  0  0
 16  2  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  6  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  1  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 18 23  1  1  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 27  8  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 17 30  1  1  0  0  0
 18 31  1  6  0  0  0
 19 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035424

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5+,14-13+/t17-,18-,19+/m0/s1

> <INCHI_KEY>
WJWAORNTZNRHBP-UBHVMIGRSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11847358488621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8S,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.3629953593333335

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.916561690871166

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352560214739624

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973966128193924

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
100.53879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8S,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Levuglandin E2

> <CAS>
91712-41-3

$$$$