Mrv1652310011601022D          

 12 11  0  0  0  0            999 V2000
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002893

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(CON(=O)=O)CON(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2

> <INCHI_KEY>
ASIGVDLTBLZXNC-UHFFFAOYSA-N

> <FORMULA>
C3H6N2O7

> <MOLECULAR_WEIGHT>
182.088

> <EXACT_MASS>
182.017500541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.353361225698588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(nitrooxy)propyl nitrate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.010889087333333339

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476393953294398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.46522528482903

> <JCHEM_POLAR_SURFACE_AREA>
130.33

> <JCHEM_REFRACTIVITY>
33.9041

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(nitrooxy)propyl nitrate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002893

> <GENERIC_NAME>
1,3-Glyceryl dinitrate

> <SYNONYMS>
1,2,3-Propanetriol, 1,3-dinitrate; 1,2,3-Propanetriol, 1,3-dinitrate (9CI); 1,3-Dinitroglycerin; 1,3-Glyceryl dinitric acid; Glycerol, 1,3-dinitrate; Glycerol-1,3-dinitrate [Forbidden]; Glyceryl-1,3-dinitrate

$$$$