102416
  -OEChem-09152317503D

 42 43  0     1  0  0  0  0  0999 V2000
    1.3203   -1.3488    0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    0.8897   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    0.5598    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -1.9162   -1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -4.0751    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.2253    1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020   -1.6337   -0.4410 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0337    0.5193   -0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    2.1127   -0.5376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -0.4482   -0.4480 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2603    0.8340    0.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4296    0.1531   -0.6396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6185   -1.2889   -0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2883   -2.0461   -0.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0132   -0.0567    0.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4112   -3.4523    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    3.1983    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    0.3123    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    4.4077   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.9948    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    1.3697    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -1.2471    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    1.1174   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1910   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.0339    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.1737   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -1.2816    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -2.1336   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.1596   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -3.4301    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   -4.0668   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    2.1932   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    0.8789    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -2.7586   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -3.5385    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    5.2158   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    4.7421   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    4.1622   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -1.8304    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    2.3902    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -2.2786    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    1.9651   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB18294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
OMRLTNCLYHKQCK-DHGKCCLASA-N

> <FORMULA>
C14H18N2O8

> <MOLECULAR_WEIGHT>
342.304

> <EXACT_MASS>
342.106315548

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9122833911830297

> <JCHEM_AVERAGE_POLARIZABILITY>
32.235138896743365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide

> <JCHEM_LOGP>
-0.9464386033333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.927239208690946

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.715852746078404

> <JCHEM_PKA_STRONGEST_BASIC>
1.0092481604121502

> <JCHEM_POLAR_SURFACE_AREA>
151.39000000000001

> <JCHEM_REFRACTIVITY>
77.60510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$