Mrv1718004201811182D          

 21 20  0  0  0  0            999 V2000
   -2.1434    1.1740    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1740    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7615    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7615    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -1.2021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7395   -1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.9886    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3697   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -1.2021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7395   -1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.9886    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  8   1   1   2   1   4  -1   5  -1  15   1  17  -1  19   1  21  -1
M  END
> <DATABASE_ID>
DB06154

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

> <INCHI_KEY>
TZRXHJWUDPFEEY-UHFFFAOYSA-N

> <FORMULA>
C5H8N4O12

> <MOLECULAR_WEIGHT>
316.1366

> <EXACT_MASS>
316.01387174

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.79319562386984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.055472052666666105

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.468304688773904

> <JCHEM_POLAR_SURFACE_AREA>
209.48

> <JCHEM_REFRACTIVITY>
54.48690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentaerythritol tetranitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06154

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentaerythritol tetranitrate

> <SYNONYMS>
Corpent; PENT; PENTA; Pentaerithrityl tetranitrate; pentaerithrityli tetranitras; Pentaerythritol tetranitrate; Penthrite; TEN; Tetranitrate de pentaerithrityle; Tetranitrato de pentaeritritilo

> <PRODUCTS>
Peritrate Sa 80mg Tab; Peritrate Tab 10mg; Peritrate Tab 20mg

$$$$