13230105
  -OEChem-04262422052D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13230105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAAAAAADAjBmAQyAIMAAACIAiVSUACCAAAkAAAIiAGIBMgIYDKAlTGUIQhghgCIiYcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethyl-3-(piperidine-1-carbonyl)isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethyl-3-[oxo(1-piperidinyl)methyl]-1-isoquinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethyl-3-(piperidine-1-carbonyl)isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
2,4-dimethyl-3-(piperidine-1-carbonyl)isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethyl-3-piperidin-1-ylcarbonyl-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethyl-3-(piperidine-1-carbonyl)isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O2/c1-12-13-8-4-5-9-14(13)16(20)18(2)15(12)17(21)19-10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BUYXBBNUOHDYBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
284.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N(C(=O)C2=CC=CC=C12)C)C(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N(C(=O)C2=CC=CC=C12)C)C(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
12  13  8
13  14  8
13  18  8
14  15  8
14  19  8
18  20  8
19  21  8
20  21  8
4  11  8
4  15  8

$$$$