164486
  -OEChem-09272320492D

 30 30  0     1  0  0  0  0  0999 V2000
    4.2690    0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.7385    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1030    1.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    2.0694    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
164486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAECAAACBThggYtkBccVgChABAnZwAAgC0REqAJQAAYMACBWAAACAAYQAANAAIDACBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-3-[(2-nitro-1-imidazolyl)methoxy]butane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FIITXXIVUIXYMI-RQJHMYQMSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
247.08043514

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
247.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=N1)[N+](=O)[O-])COC(CO)C(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=N1)[N+](=O)[O-])CO[C@@H](CO)[C@@H](CO)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.08043514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
16  17  8
11  2  5
7  15  8
7  16  8
8  15  8
8  17  8

$$$$