Mrv0541 04191212182D          

 20 19  0  0  1  0            999 V2000
    8.9041  -16.8418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1939  -17.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9041  -16.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939  -18.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836  -16.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466  -17.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568  -16.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734  -17.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308  -16.8418    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3394  -17.2581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0241  -16.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836  -18.5205    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7734  -18.1008    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4836  -19.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466  -15.6150    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3568  -16.0347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6466  -14.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671  -17.2615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.8023  -16.8565    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0421  -18.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 15  3  1  0  0  0  0
 12  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
 18  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
M  CHG  8   9   1  10  -1  12   1  13  -1  15   1  16  -1  18   1  19  -1
M  END
> <DATABASE_ID>
DB01613

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+

> <INCHI_KEY>
SNFOERUNNSHUGP-ZXZARUISSA-N

> <FORMULA>
C4H6N4O12

> <MOLECULAR_WEIGHT>
302.11

> <EXACT_MASS>
301.998221676

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.547034950743022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-1,3,4-tris(nitrooxy)butan-2-yl nitrate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.324709600666666

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.492337082867939

> <JCHEM_POLAR_SURFACE_AREA>
209.48

> <JCHEM_REFRACTIVITY>
49.237800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01613

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Erythrityl tetranitrate

> <SYNONYMS>
(2R*,3S)-rel-1,2,3,4-butanetetroltetranitrate; 1,2,3,4-Butanetetralyl tetranitrate; Eritrityl tetranitrate; Eritrityli tetranitras; Erythritol tetranitrate; Erythrityl tetranitrate; Erythrol tetranitrate; ETN; Meso-erythritol tetranitrate; Tetranitrate d'eritrityle; Tetranitrato de eritritilo; Tetranitrin; Tetranitrol

> <INTERNATIONAL_BRANDS>
Cardilate

$$$$