60314118
  -OEChem-05102407332D

 46 49  0     1  0  0  0  0  0999 V2000
    6.3981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60314118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADCjBmAQwwIPAAACIAiVSUACCAAAlAgAIiIGIZMgIYDLAlbGUIQhglgDIyYcYiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-oxo-N-(2-oxo-1-phenyl-3-piperidyl)-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-oxo-N-(2-oxo-1-phenyl-3-piperidinyl)-2H-isoquinoline-3-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
1-oxo-N-(2-oxo-1-phenylpiperidin-3-yl)-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxidanylidene-N-(2-oxidanylidene-1-phenyl-piperidin-3-yl)-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-keto-N-(2-keto-1-phenyl-3-piperidyl)-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3/c25-19-16-10-5-4-7-14(16)13-18(23-19)20(26)22-17-11-6-12-24(21(17)27)15-8-2-1-3-9-15/h1-5,7-10,13,17H,6,11-12H2,(H,22,26)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
KGHWKHGRYPOXEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
361.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C(=O)N(C1)C2=CC=CC=C2)NC(=O)C3=CC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C(=O)N(C1)C2=CC=CC=C2)NC(=O)C3=CC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  15  8
12  16  8
14  17  8
15  20  8
16  21  8
17  18  8
18  19  8
18  24  8
19  22  8
19  25  8
20  23  8
21  23  8
24  26  8
25  27  8
26  27  8
7  5  3
6  14  8
6  22  8

$$$$