883
  Mrv0541 02231215042D          

 18 19  0  0  1  0            999 V2000
    4.8295   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -1.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    2.4054    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4441    1.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.4054    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.6212    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.6208    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0488    0.4154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0488   -0.4096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8295    0.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2641   -0.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3109    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
 13  3  1  1  0  0  0
  4 10  1  0  0  0  0
 14  4  1  6  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  4   5  -1   7  -1   9   1  10   1
M  END
> <DATABASE_ID>
DB00883

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
18.072878323946657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
236.028065242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8N2O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,6S,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.44329140599999994

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
236.1363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8961390622848167

> <JCHEM_POLAR_SURFACE_AREA>
128.56

> <JCHEM_REFRACTIVITY>
44.77140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isosorbide dinitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00883

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isosorbide Dinitrate

> <SYNONYMS>
D-Isosorbide dinitrate; Dianhydrosorbitol 2,5-dinitrate; ISDN; Isosorbide 2,5-dinitrate; Sorbide nitrate; Sorbidnitrate

> <BRANDS>
Carvasin; Dilatrate-SR; Flindix; Isoket; Isorbid; Isordil; Nitrosorbide; Sorbidilat

$$$$