Mrv1652304202019332D          

 26 25  0  0  0  0            999 V2000
10003.187410006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.471910006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.758510006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.043210006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.327710006.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.614310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.896810006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.183510006.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10001.043210005.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.902810006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.727510006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.440910006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.156310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.981610006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.696210006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10011.490710006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10012.920010006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.634710006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.351310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.066010006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  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
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112184

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/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-DOFZRALJSA-N

> <FORMULA>
C22H35NO3

> <MOLECULAR_WEIGHT>
361.5182

> <EXACT_MASS>
361.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.857996564144266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenamido]acetic acid

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
5.481887571333334

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.89504496242905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9841536053570614

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6855981479637538

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
112.75750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nagly

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112184

> <GENERIC_NAME>
N-Arachidonoylglycine

$$$$