168268644
  -OEChem-06192423312D

 36 37  0     0  0  0  0  0  0999 V2000
    2.0000    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9904   -2.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.0154    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334   -0.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAEAAAADATBmAYyBoMQRACJAiFSEwCCCAAgIAAgiACOjIgNZiKEsRuUMCpkxhGKqAew0LIOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6,7-dimethoxy-3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O5/c1-19-11-5-9-3-4-14(13(16)8-15(17)18)7-10(9)6-12(11)20-2/h5-6H,3-4,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WCRMWKKLHLVGBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
280.10592162

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
280.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2CN(CCC2=C1)C(=O)C[N+](=O)[O-])OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2CN(CCC2=C1)C(=O)C[N+](=O)[O-])OC

> <PUBCHEM_CACTVS_TPSA>
84.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.10592162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
11  13  8
12  14  8
13  16  8
14  17  8
16  17  8

$$$$
