54085713
  -OEChem-04122211353D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.4481    0.6224    1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -2.3566    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    0.1868    0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -0.7401    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -0.1121   -0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    2.6446    1.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    3.0663   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.7934   -2.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -1.8437   -1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -2.4762    0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    0.6952   -2.0933 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.3409    1.4157   -0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320    0.7453   -1.0759 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4114   -1.2041    0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4270   -0.0882   -0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4705   -0.6831    1.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7115   -0.8467   -0.3690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885    0.1355    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -2.0584    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.2703    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3091    1.6520    1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8287    1.8683   -0.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7306    0.7049   -0.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0741   -0.6412   -0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0709   -1.7502   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -1.4665   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.6311   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -1.4965    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -1.2385   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.4870    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.9909    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -1.8659    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -2.9254    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    0.1389    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.7471    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    2.0097   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    0.7824   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -0.8706   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    3.5123    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    2.9842    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    0.7291   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -2.5659   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 22  1  0  0  0  0
  7 40  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 25  1  0  0  0  0
  9 42  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <DATABASE_ID>
DBMET03447

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO12/c14-5-6(15)10(11(17)18)24-12(7(5)16)23-3-1-21-9-4(25-13(19)20)2-22-8(3)9/h3-10,12,14-16H,1-2H2,(H,17,18)/t3-,4+,5-,6-,7+,8+,9+,10-,12?/m0/s1

> <INCHI_KEY>
MQHSDQNPAIOBOQ-KUUDHLLYSA-N

> <FORMULA>
C12H17NO12

> <MOLECULAR_WEIGHT>
367.263

> <EXACT_MASS>
367.075074991

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000257647548077379

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54419757035463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,3aR,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.158658170333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22736385688168

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.244002108371643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865016336750815

> <JCHEM_POLAR_SURFACE_AREA>
187.27999999999997

> <JCHEM_REFRACTIVITY>
69.3539

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,3aR,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$