Mrv0541 02231220212D          

 26 25  0  0  1  0            999 V2000
   21.5407   -8.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -6.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9682   -9.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3987   -6.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -8.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -7.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1103  -11.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1103  -12.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2552   -9.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6841   -7.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8249  -11.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3958  -12.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6841   -6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8249  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2552  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2538  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3958  -13.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5393  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9682  -10.0550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5407  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6828  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3987   -5.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1132   -6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8262  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3973  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1117  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 13  2  0  0  0  0
 19  3  1  1  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005085

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8-,16-12+,17-13-/t20-,21-/m1/s1

> <INCHI_KEY>
BBJRTSLPWQUASB-UKODYPNASA-N

> <FORMULA>
C22H37NO3

> <MOLECULAR_WEIGHT>
363.5341

> <EXACT_MASS>
363.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72277593431036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
3.7659581946666663

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.86532369902022

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.720820347637158

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17888590993252718

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
114.60060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
LTB4-dimethylamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005085

> <GENERIC_NAME>
Leukotriene B4 dimethylamide

> <SYNONYMS>
LTB4 dimethyl amide; LTB4-dimethylamide; N,N-dimethyl-5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraen-1-amide; [S-[R*,S*-(E,Z,E,Z)]]-5,12-dihydroxy-N,N-dimethyl-6,8,10,14-Eicosatetraenamide

$$$$