60576130
  -OEChem-06201307272D

 48 50  0     0  0  0  0  0  0999 V2000
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -3.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  2  0  0  0  0
 12 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 16 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60576130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAzhmAYyBoLABACIAiVSUACCCAAkIgAIiIGMDMgMZjKEtTuWOSjm1hGIqYeYyOCOgAACAAAYAAAAAAQAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2,6-dimethylphenoxy)propyl]-1-oxidanylidene-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2,6-dimethylphenoxy)propyl]-1-keto-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O3/c1-14-7-5-8-15(2)19(14)26-12-6-11-22-21(25)18-13-16-9-3-4-10-17(16)20(24)23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,25)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XKTCNDBUHHYCAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
350.163043

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
350.41098

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.163043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  12  8
11  16  8
11  20  8
12  17  8
12  21  8
13  18  8
14  19  8
18  24  8
19  24  8
20  25  8
21  26  8
25  26  8
5  10  8
5  17  8
9  13  8
9  14  8

$$$$