Mrv0541 02231219282D          

 27 26  0  0  1  0            999 V2000
   27.2724  -12.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6999  -12.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7014  -10.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8449   -7.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1304  -10.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7014  -12.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7014  -11.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8420  -15.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8420  -16.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9869  -12.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.4158  -11.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5566  -14.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1275  -16.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5566  -14.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4158  -10.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9869  -13.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9855  -14.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1275  -17.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2710  -13.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6999  -13.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.1304   -9.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2724  -14.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4145  -14.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5579  -13.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8449   -8.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1290  -13.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8434  -14.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
 20  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002304

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO4/c1-2-3-4-5-6-9-13-20(25)14-10-7-8-11-15-21(26)16-12-17-22(27)23-18-19-24/h6-11,14-15,20-21,24-26H,2-5,12-13,16-19H2,1H3,(H,23,27)/b8-7+,9-6-,14-10+,15-11-/t20-,21-/m1/s1

> <INCHI_KEY>
DQLVVNIINUTUIU-XLFGVTECSA-N

> <FORMULA>
C22H37NO4

> <MOLECULAR_WEIGHT>
379.5335

> <EXACT_MASS>
379.272258677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.08741932140663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-(2-hydroxyethyl)icosa-6,8,10,14-tetraenamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
2.8521801169999996

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.27296221649774

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.391616181556316

> <JCHEM_PKA_STRONGEST_BASIC>
-0.28368012078589977

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
115.99619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
LTB4 ethanol amide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002304

> <GENERIC_NAME>
Leukotriene B4 ethanolamide

> <SYNONYMS>
LTB4 ethanol amide; N-(2-hydroxyethyl)-5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraen-1-amide

$$$$