26105
  -OEChem-09272320472D

 25 25  0     1  0  0  0  0  0999 V2000
    2.5369    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722    2.1785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2370    0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    1.5094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
26105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
196

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAECAAACBThggYvkBccVgChABAnZwAAgC0REqAJQAAYMACDWAAACAAUAAAKAAKTACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-methoxy-3-(2-nitro-1-imidazolyl)-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol

> <PUBCHEM_IUPAC_NAME>
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OBBCSXFCDPPXOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
201.07495584

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
201.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC(CN1C=CN=C1[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC(CN1C=CN=C1[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.07495584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  13  8
5  11  8
5  12  8
6  11  8
6  13  8
9  17  3

$$$$