Mrv1572004261605142D          

 35 35  0  0  1  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    8.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    7.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    9.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   10.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7501   10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    4.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   11.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   11.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    8.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    7.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    4.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    5.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    5.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    6.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    6.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    5.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  1  0  0  0
 17 12  1  6  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 14 21  1  6  0  0  0
 15 22  1  1  0  0  0
 23 18  2  0  0  0  0
 19 24  1  1  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27  2  1  0  0  0  0
 28  4  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 14 31  1  6  0  0  0
 15 32  1  1  0  0  0
 16 33  1  6  0  0  0
 17 34  1  1  0  0  0
 19 35  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035278

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/b4-2+,12-11+/t14-,15+,16-,17-,19-/m1/s1

> <INCHI_KEY>
WTJYDBMHYPQFNJ-HNGBHZAESA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.47

> <EXACT_MASS>
368.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.7888974049293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.7605978799999995

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678908140256741

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3033600374959535

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3247694788304085

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
101.18159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-[(1R,2R,3R)-2-[(1E,3S,7R)-3,7-dihydroxyoct-1-en-1-yl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
19-Hydroxy-PGE2

> <CAS>
55123-68-7

$$$$