10107147
  -OEChem-06012017303D

 33 33  0     1  0  0  0  0  0999 V2000
   -0.9276    0.3945    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -2.4483   -1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169    1.2980   -1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713    0.8740   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.5195   -0.2064 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2042    1.5428   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.3055    0.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.4179   -0.3580 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5970   -0.1763   -0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6192   -0.4626    0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8329   -0.2286    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.0737   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.2590    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.0109    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061    0.4491   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -1.0435    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.2262   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    0.1991   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165    0.1044    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.8654   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.4898    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.8253   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -0.9386   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -1.0318    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.2309    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    1.8265    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    0.2543    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.8668    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    2.2077   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -2.9537   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -0.9538    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    0.2913    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    1.8034    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DBMET03161

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](NC(=O)CO)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O6/c14-5-9(12-10(16)6-15)11(17)7-1-3-8(4-2-7)13(18)19/h1-4,9,11,14-15,17H,5-6H2,(H,12,16)/t9-,11-/m1/s1

> <INCHI_KEY>
BZEQYQTWTWMDNK-MWLCHTKSSA-N

> <FORMULA>
C11H14N2O6

> <MOLECULAR_WEIGHT>
270.241

> <EXACT_MASS>
270.085186179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4194319859181063e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.097480890653962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.2200728856666663

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.489154645900744

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.8598935566476

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794843380159242

> <JCHEM_POLAR_SURFACE_AREA>
132.92999999999998

> <JCHEM_REFRACTIVITY>
63.9229

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$