948
  -OEChem-01032017503D

  3  2  0     0  0  0  0  0  0999 V2000
    1.3063    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB06690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[N-]=[N+]=O

> <INCHI_IDENTIFIER>
InChI=1S/N2O/c1-2-3

> <INCHI_KEY>
GQPLMRYTRLFLPF-UHFFFAOYSA-N

> <FORMULA>
N2O

> <MOLECULAR_WEIGHT>
44.0128

> <EXACT_MASS>
44.001062632

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004418276959077594

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5456779617080834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diazooxidane

> <JCHEM_LOGP>
-0.44677419147174574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.647176020876811

> <JCHEM_PKA_STRONGEST_BASIC>
-7.327125208468482

> <JCHEM_POLAR_SURFACE_AREA>
51.209999999999994

> <JCHEM_REFRACTIVITY>
27.6727

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$