Mrv1718004241815552D          

 24 26  0  0  0  0            999 V2000
    4.2584    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.5318    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9727    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    1.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989    1.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    0.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6714    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1260   -1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3057   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4384    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    1.9443    0.0000 O   0  5  0  0  0  0  0  0  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  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
 18 23  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
M  CHG  2   2   1  24  -1
M  END
> <DATABASE_ID>
DBMET02061

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)([O-])CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O2/c1-22(2,23)13-8-14-24-19-17-11-6-7-12-18(17)21(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3

> <INCHI_KEY>
VHKKEFPZHPEYJK-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O2

> <MOLECULAR_WEIGHT>
325.412

> <EXACT_MASS>
325.179026993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.340704269222705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropanamine oxide

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.535472213666667

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.4508422728109895

> <JCHEM_POLAR_SURFACE_AREA>
50.11

> <JCHEM_REFRACTIVITY>
107.60780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-benzylindazol-3-yl)oxy]-N,N-dimethylpropanamine oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02061

> <NAME>
Benzydamine N-oxide

$$$$