3276
  -OEChem-05062423062D

 25 25  0     0  0  0  0  0  0999 V2000
    2.8660    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.7385    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5661    1.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.0694    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjuAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAUCAAAAADhggYtkBfcUgCpABE3dwAAgC0REqAJQICYMACCWAAACCAQAAAIFgKQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-hydroxyethyl)-2-(2-nitro-1-imidazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)

> <PUBCHEM_IUPAC_INCHIKEY>
WCDWBPCFGJXFJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
214.07020481

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
214.18

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.07020481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
5  12  8
5  13  8
7  12  8
7  15  8

$$$$