Mrv0541 02251208062D          

 24 23  0  0  1  0            999 V2000
   15.5082   -9.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2227  -10.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2227  -10.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9372  -11.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9372  -12.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6516  -12.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6516  -13.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9372  -13.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9372  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6516  -15.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2227  -15.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5082  -14.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7937  -15.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792  -14.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3647  -15.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503  -14.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503  -13.7648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9358  -13.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3647  -13.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3647  -12.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792  -12.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792  -11.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7937  -10.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3647  -10.8773    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 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
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040929

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,18-19,21-22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,15-11-/t18-,19-/m0/s1

> <INCHI_KEY>
NKUPFHTVILUPKF-RNEQFKNCSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.4816

> <EXACT_MASS>
338.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.21032378935661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienoic acid

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
4.331562873666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.865306559197933

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584102239638748

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0842007383674774

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
102.02239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
10,11-Dihydro-leukotriene B4

$$$$