47528
  -OEChem-10051722053D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8870   -0.2995    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    2.0834   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.0870   -1.1440 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2412   -2.0355   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.7895    0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -0.0128   -0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -0.8691   -0.2988 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4769    1.5580    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    1.0459    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.1047   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    0.2484   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -1.0802    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    0.7296   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.8758    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -1.2996   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    1.4631    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    2.6114    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.6810    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.1040   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    0.0120    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.5399    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    1.7577   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -2.9159    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785   -1.8779   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB09220

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LBHIOVVIQHSOQN-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$