53476071
  -OEChem-05022217263D

 37 38  0     1  0  0  0  0  0999 V2000
    2.3248    0.3726   -0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -0.6736   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    1.9271   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -2.3394    0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -1.3391    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.0188   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2009   -1.8229    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.0931    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -1.4551   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.8605   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.4373   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    0.8667   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -1.5146   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    1.0934    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.2879    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    0.0161    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.7793    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    3.8799    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.1340   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -2.8862    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -1.7347    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.2541    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.4527    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -1.3110    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -2.5135   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    1.9208   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.7896   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -1.4917   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -2.5312   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    2.1018    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178    0.1990    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    2.1954    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    3.2344    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    4.5499    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    4.4658   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    3.4567   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -3.1660    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(O)C=C1OCC1CNCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO4/c1-2-16-12-4-3-10(15)7-13(12)18-9-11-8-14-5-6-17-11/h3-4,7,11,14-15H,2,5-6,8-9H2,1H3

> <INCHI_KEY>
FEYUBZHHEOUPRV-UHFFFAOYSA-N

> <FORMULA>
C13H19NO4

> <MOLECULAR_WEIGHT>
253.298

> <EXACT_MASS>
253.131408096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9376695675827647

> <JCHEM_AVERAGE_POLARIZABILITY>
27.327093926006896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethoxy-3-[(morpholin-2-yl)methoxy]phenol

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.0761101442832648

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.925287338181226

> <JCHEM_PKA_STRONGEST_BASIC>
8.186414133192722

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
67.183

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethoxy-3-(morpholin-2-ylmethoxy)phenol

> <JCHEM_VEBER_RULE>
0

$$$$