19667
  -OEChem-10061700233D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.9116    0.1708    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    1.7805    0.0424 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3833    0.8037    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.5518    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.5603   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    3.2063    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.0561    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.1650    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.8394    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -0.1037   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -2.1288    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.3931   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -0.1978    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.4056   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    0.6774   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.4430    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.3024   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -1.8179    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -0.9451   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.2230    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    0.9328    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    1.7639    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    2.2992   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    1.9983   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    2.0841   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.4903   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    3.8787    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    3.4641   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    3.2983    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    2.0679    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    0.8883   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.6369    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.6759   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -2.9164    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -1.6082   -2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -3.4092   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.6690   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -2.1254    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    0.9844   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -2.7892    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -1.2365   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB13462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(CCOC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1

> <INCHI_KEY>
AVWWVJUMXRXPNF-UHFFFAOYSA-N

> <FORMULA>
C17H22NO

> <MOLECULAR_WEIGHT>
256.368

> <EXACT_MASS>
256.169590753

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.188637928228417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyldimethyl(2-phenoxyethyl)azanium

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.6036444264717462

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.33349269759196

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871517052192668

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
91.06650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bephenium hydroxynaphthoate

> <JCHEM_VEBER_RULE>
1

$$$$