168268665
  -OEChem-06192423312D

 49 51  0     0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAEAAAADCjBmAQwwIMQQACJAiVSUwCCAAAhAgAoiACIZIgIYCLA0ZGUIAhghgDIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-benzyl-4-piperidyl)-2-nitro-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitro-N-phenyl-N-[1-(phenylmethyl)-4-piperidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-benzylpiperidin-4-yl)-2-nitro-<I>N</I>-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(1-benzylpiperidin-4-yl)-2-nitro-N-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-N-phenyl-N-[1-(phenylmethyl)piperidin-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-benzyl-4-piperidyl)-2-nitro-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O3/c24-20(16-22(25)26)23(18-9-5-2-6-10-18)19-11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10,19H,11-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
RGBMBTHXCQAEEZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
353.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1N(C2=CC=CC=C2)C(=O)C[N+](=O)[O-])CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1N(C2=CC=CC=C2)C(=O)C[N+](=O)[O-])CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  17  8
13  18  8
15  19  8
15  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  25  8
23  26  8
24  26  8

$$$$
