Mrv0541 02251208052D          

 25 25  0  0  1  0            999 V2000
   18.9225   -7.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1155   -7.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8606   -8.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0537   -8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7987   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9917   -9.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397   -8.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7368  -10.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9298  -10.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749  -11.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1598  -11.7449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9848  -11.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8902  -12.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2228  -12.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7993   -9.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856   -8.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -9.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
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M  END
> <DATABASE_ID>
CHEM040915

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(=O)CC[C@@H]1[C@@H](O)CC(=O)[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(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m0/s1

> <INCHI_KEY>
CUJMXIQZWPZMNQ-PRDMLAEISA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44408291304569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,2S,3S)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.6387851353333343

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.737781846335068

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2544321735983655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9110631066810013

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
97.44439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1S,2S,3S)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate

$$$$