Mrv1718001191813252D          

 20 20  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
    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
  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
 11 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01919

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCOC1=C(C=CC(C)=C1OS(O)(O)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO5S/c1-9(2)11-6-5-10(3)12(19-20(15,16)17)13(11)18-8-7-14-4/h5-6,9,14-17H,7-8H2,1-4H3

> <INCHI_KEY>
RPDHOOHMGTWHHU-UHFFFAOYSA-N

> <FORMULA>
C13H23NO5S

> <MOLECULAR_WEIGHT>
305.39

> <EXACT_MASS>
305.129694019

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.14235068296074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.2607523233333335

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.56816616197663

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.56816616197663

> <JCHEM_PKA_STRONGEST_BASIC>
9.45909513038834

> <JCHEM_POLAR_SURFACE_AREA>
91.18

> <JCHEM_REFRACTIVITY>
78.69369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-6-methyl-2-[2-(methylamino)ethoxy]phenoxy-lambda4-sulfanetriol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01919

> <NAME>
sulfate of deacetyl-demethyl-thymoxamine

$$$$