65465
  -OEChem-04241815553D

 47 49  0     0  0  0  0  0  0999 V2000
    1.5179   -1.0574    0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -0.3655   -0.5926 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0641    0.7381    0.1084 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6014   -0.3258   -0.9364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.0062   -0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.0248   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -0.1406    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    0.0857   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    0.4579    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    1.9125   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.5414   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -2.0523    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.0590   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    0.6014   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -2.2219   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -3.3100    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    1.5679   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -3.4724    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -4.0092    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    2.7675   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    1.2473   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    3.6637    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    2.1435    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    3.3516    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.2233   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.9349    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.0727   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.3291    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    0.9841    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    0.2142   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    0.4240    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    1.2658    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.5185    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    2.0940   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128    2.7719    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    1.6404   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    0.0323   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    1.1322   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -1.8215   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -3.7378    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -4.0376    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -4.9839    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    3.0204   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    0.3188   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    4.6043    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    1.9022    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    4.0496    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <DATABASE_ID>
DBMET02061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHKKEFPZHPEYJK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$