Mrv0541 02251208072D          

 25 24  0  0  1  0            999 V2000
   12.8753  -14.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878  -13.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1128  -13.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253  -13.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503  -13.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -12.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5878  -12.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503  -11.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253  -11.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1128  -10.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878  -10.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753  -11.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0503  -11.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6378  -12.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127  -12.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002  -13.0339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8127  -13.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752  -13.0339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1627  -13.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627  -12.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752  -11.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627  -10.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752  -10.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002  -10.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627   -9.4615    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040960

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t18-,19-/m1/s1

> <INCHI_KEY>
KMQGFEBCBYXSPZ-LGJFVLQCSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.931335095623254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6R,7E,9E,11Z,13E)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4619835579999987

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658863250841502

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339032631559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.170315174088265

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
103.4491

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,7E,9E,11Z,13E)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Oxo-lipoxin A4

$$$$