Mrv1572010191516142D          

 20 20  0  0  0  0            999 V2000
   -0.0207   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    1.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7  9  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1  2  2  0  0  0  0
  6 19  1  0  0  0  0
  1  3  1  0  0  0  0
  6 20  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09205

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

> <INCHI_KEY>
VRYMTAVOXVTQEF-UHFFFAOYSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38791635943949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.1999105869999993

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.794279254678047

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
80.90470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moxisylyte

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09205

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Moxisylyte

> <SYNONYMS>
Moxisylyte; Thymoxamine

> <SALTS>
Moxisylyte hydrochloride

$$$$