31337
 OpenBabel05082101102D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.2690   -1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8845    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -0.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -0.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
31337

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
107

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAECAAADIihgAIAAAAQQgABAAAAAwAAAAAAAAAgAAAAAAACEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-2-nitro-propane-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-2-nitropropane-1,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)-2-nitropropane-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-2-nitropropane-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-2-nitro-propane-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylol-2-nitro-propane-1,3-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

>  <PUBCHEM_IUPAC_INCHIKEY>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.2

>  <PUBCHEM_EXACT_MASS>
151.048072

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
151.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CO)(CO)[N+](=O)[O-])O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CO)(CO)[N+](=O)[O-])O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.048072

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
