3032552
 OpenBabel05082101102D

  3  2  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
M  RAD  1   1   2
M  END
>  <PUBCHEM_COMPOUND_CID>
3032552

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
7.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAQAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/NO2/c2-1-3

>  <PUBCHEM_IUPAC_INCHIKEY>
JCXJVPUVTGWSNB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
45.992903

>  <PUBCHEM_MOLECULAR_FORMULA>
NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
46.006

>  <PUBCHEM_OPENEYE_CAN_SMILES>
N(=O)[O]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
N(=O)[O]

>  <PUBCHEM_CACTVS_TPSA>
30.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
45.992903

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
3

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
