Mrv1718001191813032D          

 17 17  0  0  0  0            999 V2000
   -1.4955    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    1.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    1.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    3.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 13 14  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01914

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2/c1-10(2)12-7-6-11(3)13(16)14(12)17-9-8-15(4)5/h6-7,10,16H,8-9H2,1-5H3

> <INCHI_KEY>
UZOMBHOFSZKLPJ-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2

> <MOLECULAR_WEIGHT>
237.343

> <EXACT_MASS>
237.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11127443435484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(dimethylamino)ethoxy]-6-methyl-3-(propan-2-yl)phenol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.129338521615849

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.437153142935182

> <JCHEM_PKA_STRONGEST_BASIC>
8.727063291180277

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
71.75319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(dimethylamino)ethoxy]-3-isopropyl-6-methylphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01914

> <NAME>
Deacetyl-thymoxamine

$$$$