Mrv1718001191813242D          

 21 21  0  0  0  0            999 V2000
    0.3572   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    1.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.0315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4440    0.0000 O   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
  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
  6 11  1  0  0  0  0
 11 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01918

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO5S/c1-10(2)12-7-6-11(3)13(20-21(16,17)18)14(12)19-9-8-15(4)5/h6-7,10,16-18H,8-9H2,1-5H3

> <INCHI_KEY>
JQXNSQSDEFSJIB-UHFFFAOYSA-N

> <FORMULA>
C14H25NO5S

> <MOLECULAR_WEIGHT>
319.42

> <EXACT_MASS>
319.145344083

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.96827733656142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[2-(dimethylamino)ethoxy]-6-methyl-3-(propan-2-yl)phenoxy}-lambda4-sulfanetriol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.643800260666667

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.56816478580306

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.56816478580306

> <JCHEM_PKA_STRONGEST_BASIC>
8.684417366918538

> <JCHEM_POLAR_SURFACE_AREA>
82.39000000000001

> <JCHEM_REFRACTIVITY>
83.9884

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(dimethylamino)ethoxy]-3-isopropyl-6-methylphenoxy-lambda4-sulfanetriol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01918

> <NAME>
sulfate of deacetyl-thymoxamine

$$$$