40671437
  -OEChem-05102416482D

 44 47  0     0  0  0  0  0  0999 V2000
    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
    6.3981    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    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    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
    5.5321    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
    4.6660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    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
    6.3981    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
    7.8747    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    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
    4.9951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    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 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40671437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADAjBmAQwwIPAAACIAiVSUACCAAAlAgAIiAGIZMgIYDLAlbGUIQhghgDIyYcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[oxo-(4-phenyl-1-piperazinyl)methyl]-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-phenylpiperazine-1-carbonyl)-2<I>H</I>-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
3-(4-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-phenylpiperazin-1-yl)carbonyl-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-phenylpiperazine-1-carbonyl)isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O2/c24-19-17-9-5-4-6-15(17)14-18(21-19)20(25)23-12-10-22(11-13-23)16-7-2-1-3-8-16/h1-9,14H,10-13H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WDXGDLDOECUUFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
333.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
10  14  8
12  15  8
13  19  8
14  20  8
15  16  8
16  17  8
16  22  8
17  18  8
17  23  8
19  21  8
20  21  8
22  24  8
23  25  8
24  25  8
5  12  8
5  18  8

$$$$