Mrv0541 02251208062D          

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   16.6612  -18.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0737  -19.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8987  -19.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3112  -19.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1362  -19.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5487  -20.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1362  -21.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3737  -20.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6612  -19.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8362  -19.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4237  -19.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4112  -16.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987  -16.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112  -15.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040940

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,18,22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t18-/m0/s1

> <INCHI_KEY>
VLMCDTMNMDDMLC-NZXMSVEXSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68127231480402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenedioic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.2166454

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.901835489476183

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.294435224190563

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5452464844125013

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
103.753

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-Oxo-20-carboxy-leukotriene B4

$$$$