168268659
  -OEChem-06192423312D

 31 32  0     1  0  0  0  0  0999 V2000
    3.8000   -1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAEAAAADCjBmAQywIMQQACJAiVSUwCCAAAhAgAoiACIZIgIYCLAkZGUIAhghgDIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-methyl-3,4-dihydro-2<I>H</I>-quinolin-1-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_NAME>
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2O3/c1-9-6-7-10-4-2-3-5-11(10)14(9)12(15)8-13(16)17/h2-5,9H,6-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OQYBICGSUWGVPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
234.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=CC=CC=C2N1C(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=CC=CC=C2N1C(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
66.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  14  8
13  16  8
14  17  8
16  17  8
6  11  3
9  10  8
9  13  8

$$$$
