446958
  -OEChem-12091916073D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.0191    0.9636    0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -0.8854   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -2.2604    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744    0.5009    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -2.4080    1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    2.8979   -1.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -1.6182   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    2.8809    0.8061 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7730    3.3382    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    2.5407    0.7579 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7561   -3.2321   -0.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -1.4800   -0.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0057   -0.1664   -0.6470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6134   -1.1961    1.1697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8139    0.7489   -0.9567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4842   -0.2396    0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2502    2.1195   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -0.4928   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -1.3994   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.8106    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.9987   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.2113    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.3068    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.9422   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -2.0720   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.3684   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.7657    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    0.2885   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    0.0179    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514    2.6587   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    2.0359   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -3.0687    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.8582    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.1823    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    2.9535   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -2.3967   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    1.5359    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    0.6083    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -3.5807   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -3.9113   -1.2245 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
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  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 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  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
 23 38  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <DATABASE_ID>
DB02802

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$