60430807
  -OEChem-05102405182D

 44 46  0     0  0  0  0  0  0999 V2000
    7.2641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  2  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 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60430807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQyAIPAAACIAiVSUACCAAAkAgAIiAGIBMgIYDKAlTGUIQhghgCIiYcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-1-oxo-N-(2-phenylethyl)-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-1-oxo-N-(2-phenylethyl)-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-1-oxo-<I>N</I>-(2-phenylethyl)-2<I>H</I>-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-1-oxo-N-(2-phenylethyl)-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-1-oxidanylidene-N-(2-phenylethyl)-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-1-keto-N-phenethyl-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O2/c1-2-22(13-12-15-8-4-3-5-9-15)20(24)18-14-16-10-6-7-11-17(16)19(23)21-18/h3-11,14H,2,12-13H2,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BZRODPVHTDOVQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
320.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCC1=CC=CC=C1)C(=O)C2=CC3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCC1=CC=CC=C1)C(=O)C2=CC3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  16  8
10  17  8
11  12  8
11  13  8
11  18  8
13  15  8
13  19  8
16  21  8
17  22  8
18  20  8
19  23  8
20  23  8
21  24  8
22  24  8
4  15  8
4  9  8
9  12  8

$$$$