Structure #1
  Mrv1718004241814002D          

 27 29  0  0  0  0            999 V2000
    5.6694    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694    2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    2.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    3.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8116    4.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5260    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2405    4.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2405    3.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    5.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    3.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    3.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    5.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    5.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
 16 22  1  0  0  0  0
 12 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 21  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02059

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC3=C2N=CC=C3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO6/c17-7-10-12(18)13(19)14(20)15(22-10)21-9-5-1-3-8-4-2-6-16-11(8)9/h1-6,10,12-15,17-20H,7H2/t10-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
BWMXDESAZVPVGR-TVKJYDDYSA-N

> <FORMULA>
C15H17NO6

> <MOLECULAR_WEIGHT>
307.302

> <EXACT_MASS>
307.105587271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.018872034990558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(quinolin-8-yloxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.44073294366666665

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196052459068191

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20003811139048

> <JCHEM_PKA_STRONGEST_BASIC>
2.7835809234959927

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000002

> <JCHEM_REFRACTIVITY>
74.1046

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(quinolin-8-yloxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02059

> <NAME>
Glucuronide Conjugate (Oxyquinoline)

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