Mrv1572010211520442D          

 15 15  0  0  0  0            999 V2000
   -3.2128   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.0104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2128    0.3987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  2  0  0  0  0
  4  7  1  0  0  0  0
 12 15  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
DB09220

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)

> <INCHI_KEY>
LBHIOVVIQHSOQN-UHFFFAOYSA-N

> <FORMULA>
C8H9N3O4

> <MOLECULAR_WEIGHT>
211.177

> <EXACT_MASS>
211.059305782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.344643637725675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(pyridin-3-yl)formamido]ethyl nitrate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.1616976216666668

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.813037917207435

> <JCHEM_PKA_STRONGEST_BASIC>
3.620047547147446

> <JCHEM_POLAR_SURFACE_AREA>
94.35999999999999

> <JCHEM_REFRACTIVITY>
49.85830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nicotinamidoethyl nitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09220

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nicorandil

> <SYNONYMS>
2-Nicotinamidoethyl nitrate; N-(2-Hydroxyethyl)nicotinamide nitrate; N-(2-Hydroxyethyl)nicotinamide nitrate (ester); Nicorandil; Nicorandilum

> <INTERNATIONAL_BRANDS>
Adancor; Angedil; Angicor; Aprior; Av-Cor; Corangi; Cordinik; Corflo; Dancor; Ikorel; Ikotril; K-Cor; Nicodil; Nicoduce; Nicolan; Nicoline; Nicor; Nicoral; Nicostar; Nidil; Nikoran; Nikoranmart; Nirandil; Randil; Sigmart; Silvinol; Zynicor

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