Mrv1652305171817272D          

 25 26  0  0  0  0            999 V2000
10011.108510013.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.823710013.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.647810013.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.361710013.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.075810013.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.789810013.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.503810013.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.217810013.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.503810012.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.108510012.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.823710012.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.536810012.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.251210012.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.965310012.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.679310012.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.393310012.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.107310012.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.536810011.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10009.680810013.8203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10008.965410013.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.965410012.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10010.396210012.5812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10010.396210013.4073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 24 25  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 10  1  1  0  0  0
 25  1  1  6  0  0  0
 20 19  1  1  0  0  0
 23 19  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0092281

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
YIBNHAJFJUQSRA-YNNPMVKQSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.904322068518134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.956927585999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.680578207201535

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294049144599

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6260430885771613

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
98.0419

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin H2

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0092281

> <GENERIC_NAME>
prostaglandin-H2

$$$$