168268648
  -OEChem-06192423312D

 37 38  0     0  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAEAAAACCjBkAQwwIMQQACJACVSUwCCAAAhAgAoiACIZIgIYCLAkZGUIAhghgDIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-2-nitro-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-2-nitro-N-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-2-nitro-<I>N</I>-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-2-nitro-N-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-2-nitro-N-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-2-nitro-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O3/c17-14(11-15(18)19)16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
HGSYNOCROBTNOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
262.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
262.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N(C2=CC=CC=C2)C(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N(C2=CC=CC=C2)C(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
66.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.13174244

> <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>
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$
