17175122
  -OEChem-04241814003D

 39 41  0     1  0  0  0  0  0999 V2000
    1.0832   -0.5999    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.4066    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    1.3221    1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -1.3603   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    2.8288   -0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -3.2434   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.4042    1.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.7914    0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4755   -0.7099    0.3950 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2573    1.4992    0.3562 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2737   -1.2989   -0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1168    0.7742   -0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0661   -2.7714   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    0.8948   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.3900    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    0.8958   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -0.1275   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.3841   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -0.1268   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -0.6353    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.6221    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -0.0959    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.9821   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -0.8888    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    1.5862    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -1.2175   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.8574   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.9001    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -3.3747   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    1.1832    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -1.2192   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    2.7739   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -4.1797   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    1.3119   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.3875   -3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378   -0.5236   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -1.0444    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404   -1.0109    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.0591    3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02059

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BWMXDESAZVPVGR-TVKJYDDYSA-N/SDF?record_type=3d

> <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

$$$$