Mrv1652303102016502D          

 26 25  0  0  0  0            999 V2000
    8.7836  -10.4990    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2126  -12.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981  -10.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691  -10.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -9.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711  -11.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981  -11.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678  -14.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678  -15.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823  -15.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823  -16.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968  -17.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968  -17.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113  -18.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257  -17.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402  -18.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547  -17.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547  -17.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691  -16.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691  -15.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836  -15.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836  -14.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981  -14.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981  -13.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126  -12.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270  -13.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  2  0  0  0  0
 14 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  1  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
 25 26  2  0  0  0  0
  2 25  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
BMDB0096040

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h9-10,12-13H,5-8,11,14-22H2,1-4H3/q+1/b10-9-,13-12-

> <INCHI_KEY>
FDCFEKFQGUEBOI-UTJQPWESSA-N

> <FORMULA>
C23H44NO2

> <MOLECULAR_WEIGHT>
366.601

> <EXACT_MASS>
366.337204657

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53684211469949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethyl({2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]ethyl})azanium

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.4240787561949215

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.047174497735996

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
127.22059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl({2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]ethyl})azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096040

> <GENERIC_NAME>
Alpha-Linoleoylcholine

$$$$