Mrv1652309092219562D          

 25 24  0  0  0  0            999 V2000
    0.6632    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288296

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO2/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/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-

> <INCHI_KEY>
MWQCBVWCBTUPDQ-HZJYTTRNSA-N

> <FORMULA>
C22H41NO2

> <MOLECULAR_WEIGHT>
351.575

> <EXACT_MASS>
351.313729564

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.399088616617036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z,14Z)-N-(2-hydroxyethyl)icosa-11,14-dienimidic acid

> <JCHEM_LOGP>
6.857249691333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.573452419364664

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.469408883552032

> <JCHEM_PKA_STRONGEST_BASIC>
4.435914962905695

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
111.25369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11Z,14Z)-N-(2-hydroxyethyl)icosa-11,14-dienimidic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0288296

> <GENERIC_NAME>
(11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid

$$$$