2326
  -OEChem-08112011073D

 50 52  0     1  0  0  0  0  0999 V2000
    0.0504    1.3459    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.4572    0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    0.6848   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.1321    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    1.7068    0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0836   -0.6214   -2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.4652    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.3089   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    2.2657    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    1.4695    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    1.6857    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.8683   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.3951   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    2.8608    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    1.2295   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -1.6102   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    3.2221    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    2.4065   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -2.3651   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -1.9367    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -3.4838    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -3.0554    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -3.8289    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    1.4156   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    1.0530   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.3711    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.5542    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    2.4561    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.4200   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -1.2963   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -2.1984    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293   -1.8621    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -2.2891   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -0.7127   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    3.1972    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.5537   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.3703    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.5849    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.3262    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -0.2846   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -0.5819   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    3.4997    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    0.6049   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    4.1361    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    2.6873   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.1053   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.3489    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -4.0862   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -3.3254    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -4.7003    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  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
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13309

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(COC1=CC=CC=C1CC1=CC=CC=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3

> <INCHI_KEY>
JTUQXGZRVLWBCR-UHFFFAOYSA-N

> <FORMULA>
C21H27NO

> <MOLECULAR_WEIGHT>
309.453

> <EXACT_MASS>
309.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.991247703248284

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74553751110135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(2-benzylphenoxy)propan-2-yl]piperidine

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.192954256

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.054060159806562

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
96.8383

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

$$$$