11499
  -OEChem-10061700293D

 31 30  0     0  0  0  0  0  0999 V2000
    3.3425   -1.5387   -0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -2.0999   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    3.6390   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -0.2709    0.7960 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6542   -3.9399    0.8232 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1522    4.2218    0.7739 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5529   -2.0647   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -3.7275   -0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    5.8158   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.0121    0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.2803    0.0952 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4657   -3.3644    0.0973 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2215    4.6574    0.0950 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.9612   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.4042   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    1.3413   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.5825    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.7677    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    2.3387    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -1.0309   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -1.9748   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -0.4070   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.2645   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.4070   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.6946   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.3872   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -0.5637    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -2.5441   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -1.7361    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    2.1355   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    2.3042    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  6   4  -1   5  -1   6  -1  11   1  12   1  13   1
M  END
> <DATABASE_ID>
DB13719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=N(=O)OCCN(CCON(=O)=O)CCON(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2

> <INCHI_KEY>
HWKQNAWCHQMZHK-UHFFFAOYSA-N

> <FORMULA>
C6H12N4O9

> <MOLECULAR_WEIGHT>
284.181

> <EXACT_MASS>
284.060427982

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.34014821631309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{bis[2-(nitrooxy)ethyl]amino}ethyl nitrate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.8947180946666662

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.29630699989507

> <JCHEM_POLAR_SURFACE_AREA>
168.38999999999996

> <JCHEM_REFRACTIVITY>
58.947

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bentonite

> <JCHEM_VEBER_RULE>
0

$$$$