Mrv1718001191813152D          

 26 27  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
    2.6221   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -0.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -1.4239    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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01917

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCOC1=C(C=CC(C)=C1OC1OC(O)C(O)C(O)C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO7/c1-9(2)11-6-5-10(3)15(16(11)24-8-7-19-4)25-18-14(22)12(20)13(21)17(23)26-18/h5-6,9,12-14,17-23H,7-8H2,1-4H3

> <INCHI_KEY>
NJHMKXGTXAYPQC-UHFFFAOYSA-N

> <FORMULA>
C18H29NO7

> <MOLECULAR_WEIGHT>
371.43

> <EXACT_MASS>
371.194402278

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93147124315721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{6-methyl-2-[2-(methylamino)ethoxy]-3-(propan-2-yl)phenoxy}oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.76326040641368

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.285981796518916

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.22712217732778

> <JCHEM_PKA_STRONGEST_BASIC>
9.475790463304516

> <JCHEM_POLAR_SURFACE_AREA>
120.64000000000001

> <JCHEM_REFRACTIVITY>
93.67029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{3-isopropyl-6-methyl-2-[2-(methylamino)ethoxy]phenoxy}oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01917

> <NAME>
glucuronide of deacetyl-demethyl-thymoxamine

$$$$