26001
  -OEChem-10061700253D

 13 12  0     0  0  0  0  0  0999 V2000
    0.3409    0.6295    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.2642    0.0017 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6143    0.6603   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.3000   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -0.0373   -0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0502    0.5671    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.2555    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.8877   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -0.8862    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    1.2121    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    1.2338   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.8740   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    0.2696   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB13585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2

> <INCHI_KEY>
KZTZJUQNSSLNAG-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O3

> <MOLECULAR_WEIGHT>
106.081

> <EXACT_MASS>
106.037842061

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.882558070303155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethyl nitrate

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-0.617046236

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.2905653349722

> <JCHEM_POLAR_SURFACE_AREA>
78.39

> <JCHEM_REFRACTIVITY>
21.900900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
氨乙硝酸

> <JCHEM_VEBER_RULE>
0

$$$$