Mrv1718001191813022D          

 16 16  0  0  0  0            999 V2000
   -0.3795    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -0.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.4790    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01915

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCOC1=CC(C)=C(O)C=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO2/c1-9(2)11-8-12(15)10(3)7-13(11)16-6-5-14-4/h7-9,14-15H,5-6H2,1-4H3

> <INCHI_KEY>
GOHVWKGLNUZCRK-UHFFFAOYSA-N

> <FORMULA>
C13H21NO2

> <MOLECULAR_WEIGHT>
223.316

> <EXACT_MASS>
223.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.424540585268275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-[2-(methylamino)ethoxy]-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.620966744255568

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.422528205705865

> <JCHEM_PKA_STRONGEST_BASIC>
9.481100461369481

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
66.4585

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methyl-4-[2-(methylamino)ethoxy]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01915

> <NAME>
deacetyl-demethyl-thymoxamine

$$$$