4890644
  -OEChem-06192423172D

 35 36  0     0  0  0  0  0  0999 V2000
    2.0000    1.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -0.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334   -0.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4890644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAAAAAADATBmAYyBoMABACYBiFSEACCCAAgIAAAiAEOjIgNpiKEsRuEMCpkxhGKqAew0LIOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ULPHKIOVWKTWFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
260.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
260.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2CN(CCC2=C1)C(=O)CC#N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2CN(CCC2=C1)C(=O)CC#N)OC

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.11609238

> <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>
10  12  8
11  14  8
12  15  8
14  15  8
9  10  8
9  11  8

$$$$
