60430334
  -OEChem-05122414412D

 45 47  0     0  0  0  0  0  0999 V2000
    7.2641    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    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
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    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
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    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
    2.9061   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60430334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADBzhmAYyBoLABACIAiVSUACCCAAkIgAIiIGODMgMZjKEtTuWOSjkxhGIqYeY2IKOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-isopropoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-oxo-<I>N</I>-[(4-propan-2-yloxyphenyl)methyl]-2<I>H</I>-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxidanylidene-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-isopropoxybenzyl)-1-keto-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O3/c1-13(2)25-16-9-7-14(8-10-16)12-21-20(24)18-11-15-5-3-4-6-17(15)19(23)22-18/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UPOIYAHZKZBWLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
336.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.14739250

> <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  11  8
14  19  8
14  20  8
16  19  8
17  20  8
18  24  8
21  25  8
24  25  8
5  10  8
5  15  8
6  11  8
6  18  8
6  9  8
8  16  8
8  17  8
9  15  8
9  21  8

$$$$