148140
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 23 24  0     0  0  0  0  0  0999 V2000
    1.0954    3.3836    0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.4561    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.1272   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -0.5325   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    1.4556   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -0.5591   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    2.1697    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    2.0828    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    0.0688   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -1.9920   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    1.3836    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -0.3158   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.6107   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -0.3655    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -0.3728   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.9209    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    3.1095    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363   -0.4718   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -2.0204   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -2.5192   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -2.4730   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    1.8649    0.4595 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

$$$$