5666
  -OEChem-10051722053D

 36 37  0     1  0  0  0  0  0999 V2000
   -2.0199    0.4911    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.8797    0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    1.6037    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.9115   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -0.9128    0.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1746   -1.5552   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    0.5290   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -1.5165    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689    1.1322    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.7860    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.4596    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -1.9509    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.5416   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -1.8687   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.6226   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.5289   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    3.7178   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.0386    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -1.4599   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -2.6250   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    1.0056   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.7025   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -1.3650   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -2.5912    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    2.1952    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    1.0519    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.0660    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.9279    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    1.5015   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -2.7752   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -0.5591   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    2.8821   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.0412   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    4.4462   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    3.3971    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    4.2096    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09185

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=CC=C1OCC1CNCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3

> <INCHI_KEY>
YWPHCCPCQOJSGZ-UHFFFAOYSA-N

> <FORMULA>
C13H19NO3

> <MOLECULAR_WEIGHT>
237.299

> <EXACT_MASS>
237.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.31962681486784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-ethoxyphenoxy)methyl]morpholine

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.4915744426666662

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.19456910713374

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
65.2021

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viloxazine

> <JCHEM_VEBER_RULE>
1

$$$$