Mrv1652303262018252D          

 25 24  0  0  0  0            999 V2000
 9995.8523 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5668 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1377 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2816 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4231 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1067 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7084 9999.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.423110000.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8213 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9938 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5381 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2792 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3636 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5646 9999.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0769 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7923 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6170 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.3324 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.0477 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8724 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.5857 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3011 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.0165 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7299 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.4453 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
LGEQQWMQCRIYKG-DOFZRALJSA-N

> <FORMULA>
C22H37NO2

> <MOLECULAR_WEIGHT>
347.5347

> <EXACT_MASS>
347.282429433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92950925412751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
5.313802251

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.375825066096787

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.435299736387627

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3152897074754692

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
112.96520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anandamide

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0271747

> <GENERIC_NAME>
(5z,8z,11z,14z)-n-(2-hydroxyethyl)icosa-5,8,11,14-tetraenimidic acid

$$$$