4896132
  -OEChem-08082410242D

 34 35  0     0  0  0  0  0  0999 V2000
    8.9942   -1.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.5981    0.5121    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   -0.4879    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
    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 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4896132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgIAAAAADAfBmEYyBoMABACIAiFSEACCCAAgIAAAiAAOjIhNJiKEsRvEMCpkxhGKqAew0LIOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16ClNO3/c1-17-11-5-9-3-4-15(13(16)7-14)8-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KHDGBPOMQWRELV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
269.0818711

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
269.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2CN(CCC2=C1)C(=O)CCl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2CN(CCC2=C1)C(=O)CCl)OC

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.0818711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
8  10  8
8  11  8

$$$$
