Mrv1909 09232016302D          

 37 37  0  0  0  0            999 V2000
   -4.6467    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    1.4414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0668    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0668    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.6178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4971   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.6178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7823    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  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  1  0  0  0  0
  7  8  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 21 30  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  6  0  0  0
M  CHG  2  17   1  36  -1
M  END
> <DATABASE_ID>
DB15877

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=CC=C(C=C2C=C1)[C@H](C)C([O-])=O.CCCCCCCCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H42N.C14H14O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h5-19H2,1-4H3;3-9H,1-2H3,(H,15,16)/q+1;/p-1/t;9-/m.0/s1

> <INCHI_KEY>
RNQBLUNNAYFBIW-NPULLEENSA-M

> <FORMULA>
C33H55NO3

> <MOLECULAR_WEIGHT>
513.807

> <EXACT_MASS>
513.418194635

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.102663880970496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyltrimethylazanium (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
2.686555843861588

> <ALOGPS_LOGS>
-8.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
104.98729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cetyltrimethylammonium naproxenate

> <SYNONYMS>
Cetyl trimethylammonium naproxenate; Cetyltrimethylammonium naproxenate

> <INTERNATIONAL_BRANDS>
Nitens

$$$$