148140
  -OEChem-10101305022D

 23 24  0     0  0  0  0  0  0999 V2000
    3.4030   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    2.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    2.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   -0.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
148140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQAAAADADBmAQyAILAAACIAiFSEACCAAAkAAAIiIEIBMgIIDKAlRGEIQhglgCIiYcYicCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-3,4-dihydro-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-3,4-dihydro-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
5-methyl-3,4-dihydro-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-3,4-dihydro-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-3,4-dihydroisocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
RLLZPXDJYADIEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
161.084064

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO

> <PUBCHEM_MOLECULAR_WEIGHT>
161.20044

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC2=C1CCNC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC2=C1CCNC2=O

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.084064

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
3  6  8
3  7  8
6  9  8
7  10  8
9  12  8

$$$$