Mrv1572004261606202D          

 34 33  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   11.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   11.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    5.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  4  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035858

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6+,10-9+,13-12+,16-15+

> <INCHI_KEY>
YLEARPUNMCCKMP-CGRWFSSPSA-N

> <FORMULA>
C22H35NO3

> <MOLECULAR_WEIGHT>
361.526

> <EXACT_MASS>
361.261693991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75666188212527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5E,8E,11E,14E)-1-hydroxyicosa-5,8,11,14-tetraen-1-ylidene]amino}acetic acid

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.301491698333333

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.060905603281304

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0300031142846375

> <JCHEM_PKA_STRONGEST_BASIC>
1.9833225637364986

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
113.27919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(5E,8E,11E,14E)-1-hydroxyicosa-5,8,11,14-tetraen-1-ylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Arachidonoyl glycine

$$$$