Mrv1572004221603242D          

 19 18  0  0  0  0            999 V2000
    2.2539   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  2  0  0  0  0
 17  4  1  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 18  9  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13719

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trolnitrate

> <SYNONYMS>
Trolnitrate

$$$$