727
  Mrv1909 07051919442D          

 15 14  0  0  0  0            999 V2000
    5.2224    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  6   4  -1   6  -1   7  -1  10   1  11   1  12   1
M  END
> <DATABASE_ID>
DB00727

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

> <INCHI_KEY>
SNIOPGDIGTZGOP-UHFFFAOYSA-N

> <FORMULA>
C3H5N3O9

> <MOLECULAR_WEIGHT>
227.0865

> <EXACT_MASS>
227.002578773

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.684488750788198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(nitrooxy)propan-2-yl nitrate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.2565299013333335

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.611967667251652

> <JCHEM_POLAR_SURFACE_AREA>
157.10999999999996

> <JCHEM_REFRACTIVITY>
37.5855

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroglycerin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00727

> <SECONDARY_ACCESSION_NUMBERS>
APRD00153

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nitroglycerin

> <SYNONYMS>
1,2,3-propanetrioltrinitrate; 1,2,3-propanetriyl nitrate; Glycerin trinitrate; Glycerol trinitrate; Glycerol, nitric acid triester; Glyceroli trinitratis; Glyceroltrinitrat; Glyceryl trinitrate; NG; Nitroglicerina; Nitroglycerin; Nitroglycerine; Nitroglycerol; Nitromed; Propane-1,2,3-triyl trinitrate; Trinitrine; Trinitroglycerin; Trinitroglycerol

> <PRODUCTS>
Apo-nitroglycerin; Basic Dental Emergency Kit; Deluxe Dental Emergency Kit; Gonitro; Minitran; Minitran - Patch Trd 72mg/26.6 Sq Cm; Mylan-nitro Patch 0.2; Mylan-nitro Patch 0.4; Mylan-nitro Patch 0.6; Mylan-nitro Patch 0.8; Mylan-nitro Sublingual Spray; Nitro-Time; Nitro-bid; Nitro-dur; Nitro-dur 0.2; Nitro-dur 0.3 - 60mg/15 Sq Cm, 0.3mg/hr; Nitro-dur 0.4; Nitro-dur 0.6; Nitro-dur 0.8; Nitro-time; NitroMist; Nitrogard-SR Tab 1mg; Nitroglycerin; Nitroglycerin ER; Nitroglycerin In 5% Dextrose Inj.-100mcg/ml; Nitroglycerin In 5% Dextrose Inj.-200mcg/ml; Nitroglycerin In 5% Dextrose Inj.-400mcg/ml; Nitroglycerin In Dextrose; Nitroglycerin Inj 5mg/ml; Nitroglycerin Injection USP; Nitroglycerin Lingual; Nitroglycerin SR; Nitroglycerin Slocaps; Nitroglycerin Transdermal Delivery System; Nitroglycerin Transdermal Infusion System; Nitroglycerin Transdermal System; Nitroglycerin in Dextrose; Nitroject; Nitroject Inj 1mg/ml; Nitrol; Nitrolingual; Nitrolingual Pumpspray; Nitrolingual Spray 0.4mg/eam; Nitronal; Nitrong SR Srt 2.6mg; Nitrostat; Rectiv; Rho-nitro Pumpspray; Transderm Nitro; Transderm-nitro 0.2; Transderm-nitro 0.4; Transderm-nitro 0.6; Transderm-nitro 0.8; Tridil Injection 5mg/ml; Trinipatch 0.2; Trinipatch 0.4; Trinipatch 0.6

> <INTERNATIONAL_BRANDS>
Deponit; Dermatrans; Gen-Nitro; Glytrin; Glytrin Spray; Natispray; Nitrocap; Nitroderm TTS; Nitrolingual Pump Spray; Rectogesic; Stangyl; Transderm-Nitro; Tridil; Trimonit; Trinipatch; Triniplas; Trinispray; Trinitrin Simplex Laleuf; Trinitron; Trinitrosan; Trintek; Trocer; Trocer SR; Vasolator; Vasovin; Venitrin; Vernies; Willlong

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