Mrv1718001191813122D          

 27 28  0  0  0  0            999 V2000
   -1.5179   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -1.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -1.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -0.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -0.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048   -0.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    2.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    1.4594    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 12 13  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 26  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01916

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC(OC2OC(O)C(O)C(O)C2O)=C(C)C=C1OCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO7/c1-10(2)12-9-13(11(3)8-14(12)25-7-6-20(4)5)26-19-17(23)15(21)16(22)18(24)27-19/h8-10,15-19,21-24H,6-7H2,1-5H3

> <INCHI_KEY>
LNFUHPOMPFLCIX-UHFFFAOYSA-N

> <FORMULA>
C19H31NO7

> <MOLECULAR_WEIGHT>
385.457

> <EXACT_MASS>
385.210052342

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.378399713576925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.2871271980000003

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.285612001722862

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.221468604942164

> <JCHEM_PKA_STRONGEST_BASIC>
8.809905402421643

> <JCHEM_POLAR_SURFACE_AREA>
111.85000000000001

> <JCHEM_REFRACTIVITY>
98.96499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01916

> <NAME>
glucuronide of deacetyl-thymoxamine

$$$$