Mrv1909 12091921072D          

 26 27  0  0  0  0            999 V2000
   -1.0716   -0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.7596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5007    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.9346    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -1.7779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -1.7779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.9528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5007   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    3.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    3.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <DATABASE_ID>
DB02802

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)C1=CC(=CC(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9+,10+,11-,13+/m1/s1

> <INCHI_KEY>
BYSXBFJVGIOFBO-LNSPPBFMSA-N

> <FORMULA>
C13H16N2O9

> <MOLECULAR_WEIGHT>
344.2741

> <EXACT_MASS>
344.08558012

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.943622450848608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.8077631153333331

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.736306949688757

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.096190510202746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7956803194676128

> <JCHEM_POLAR_SURFACE_AREA>
185.61

> <JCHEM_REFRACTIVITY>
75.58220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02802

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(alpha-D-Galactopyranosyloxy)-5-nitrobenzamide

> <SYNONYMS>
3-(α-D-Galactopyranosyloxy)-5-nitrobenzamide; 5-aminocarbonyl-3-nitrophenyl-alpha-D-galactopyranose

$$$$