Mrv2304 10032322042D          

 29 28  0  0  0  0            999 V2000
   -1.0385   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.8562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7050    1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2  23   1  24  -1
M  END
> <DATABASE_ID>
DBSALT003473

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC(O)=O.CC[N+](CC)(C\C([O-])=N\C1=C(C)C=CC=C1C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O.C2H4O2.H2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;1-2(3)4;/h7-14H,5-6,15-16H2,1-4H3;1H3,(H,3,4);1H2

> <INCHI_KEY>
GNXLNAUMSDPCGP-UHFFFAOYSA-N

> <FORMULA>
C23H34N2O4

> <MOLECULAR_WEIGHT>
402.535

> <EXACT_MASS>
402.251857583

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999854195957023

> <JCHEM_AVERAGE_POLARIZABILITY>
38.09453482514539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acetic acid (Z)-2-(benzyldiethylazaniumyl)-N-(2,6-dimethylphenyl)ethanimidate hydrate

> <JCHEM_LOGP>
1.1325065308615887

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.865960564451864

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.83622410116286

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6375696177115462

> <JCHEM_POLAR_SURFACE_AREA>
35.42

> <JCHEM_REFRACTIVITY>
125.7612

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid (Z)-2-(benzyldiethylammonio)-N-(2,6-dimethylphenyl)ethanimidate hydrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003473

> <NAME>
Denatonium acetate monohydrate

> <DRUG_DRUGBANK_ID>
DB18588

> <DRUG_NAME>
Denatonium

> <UNII>
YE84H43CRF

$$$$