31593
  -OEChem-04262420352D

 31 32  0     0  0  0  0  0  0999 V2000
    2.8660    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    3.1785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5661    1.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.5094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
31593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAUAAAADADBmgQ9kJfcUACpAjF3dwCCgC0xEqAJyICYNIiIaCKAmTGUIAholgKIiCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
CULUWZNBISUWAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
260.09094026

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
260.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.09094026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  14  8
11  15  8
13  16  8
14  17  8
15  18  8
17  19  8
18  19  8
4  12  8
4  13  8
6  12  8
6  16  8

$$$$