935
  Mrv1909 01132120442D          

 31 33  0  0  0  0            999 V2000
    2.0930    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -2.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0504    2.4378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7648    2.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7649    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    0.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 23  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 23 29  1  6  0  0  0
 25 30  1  6  0  0  0
 26 31  1  0  0  0  0
 24 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03228

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=C(OC(=O)C2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)=C1CC1=NCCN1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O7/c1-10-8-13(22(3,4)5)18(11(2)12(10)9-14-23-6-7-24-14)30-21(29)19-16(26)15(25)17(27)20(28)31-19/h8,15-17,19-20,25-28H,6-7,9H2,1-5H3,(H,23,24)/t15-,16-,17+,19?,20?/m0/s1

> <INCHI_KEY>
OLVDNEHJIDAZGZ-SNCRXVCESA-N

> <FORMULA>
C22H32N2O7

> <MOLECULAR_WEIGHT>
436.505

> <EXACT_MASS>
436.220951378

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993383130269374

> <JCHEM_AVERAGE_POLARIZABILITY>
45.28917991373487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-tert-butyl-3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,4-dimethylphenyl (3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <JCHEM_LOGP>
0.7397035709028325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.605756646307263

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320235182922355

> <JCHEM_PKA_STRONGEST_BASIC>
10.217076525693836

> <JCHEM_POLAR_SURFACE_AREA>
140.84

> <JCHEM_REFRACTIVITY>
112.09709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03228

> <NAME>
Oxymetazoline O-glucuronide

$$$$