65115
  -OEChem-03072012153D

 36 37  0     1  0  0  0  0  0999 V2000
    1.2871   -0.6395    0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.4522    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    1.0728   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -1.0932    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    2.6920   -0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -3.2579   -0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -0.2722   -1.2886 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5855   -0.6706    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473   -0.2822   -0.1418 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8019    0.5585   -0.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6777   -0.9222   -0.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6640    1.3713    0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2752   -1.4268   -0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3091    0.7352   -0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0594   -2.8787   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    1.0264    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    1.0299   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.5922    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    0.5955   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.1578    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.1594    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.6733   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -1.5026   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    1.4729    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -1.3354   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.8238   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -3.0190    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -3.5438   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    2.0168   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -0.7137    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    3.1765   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.6510   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    1.3830   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.5887    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    0.6143   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -0.1750    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
DB02632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
IFBHRQDFSNCLOZ-YBXAARCKSA-N

> <FORMULA>
C12H15NO8

> <MOLECULAR_WEIGHT>
301.2494

> <EXACT_MASS>
301.079766461

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.232811437166567e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.596309780918617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.6584034096666662

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091436992164

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014173032358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686681

> <JCHEM_POLAR_SURFACE_AREA>
142.52

> <JCHEM_REFRACTIVITY>
66.50380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

$$$$