12624440
  -OEChem-06192423182D

 24 24  0     0  0  0  0  0  0999 V2000
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    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
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  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   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
12624440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
182

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAEAAAACADBgAQAAAMQQAAJAAEQEwAAAAAAAAAgAACIAAAAQAIAgAAUAAAABgCAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nitro-1-(1-piperidyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitro-1-(1-piperidinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nitro-1-piperidin-1-ylethanone

> <PUBCHEM_IUPAC_NAME>
2-nitro-1-piperidin-1-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-1-piperidin-1-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nitro-1-piperidino-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N2O3/c10-7(6-9(11)12)8-4-2-1-3-5-8/h1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
MCNDVTWIGDQNLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
172.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
172.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
66.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$
