60578716
  -OEChem-04262416422D

 46 48  0     0  0  0  0  0  0999 V2000
    8.1301    2.0000    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
   11.5942    4.0000    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
    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
    5.5321   -2.5000    0.0000 C   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
    8.1301    1.0000    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
    4.6660   -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
    4.6660   -4.0000    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
    2.9061   -4.0347    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
    8.9962    2.5000    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
    9.8622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.3923    0.0000 H   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
    8.3422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.1077    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
    4.6660   -1.3800    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
    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
    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
    8.4592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2142    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60578716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAzhmAYyBoLABACIAiVSUACCCAAkIgAIiIGODMgMZjKEtTuWOSjm1hGIqYfYyICOgQAAAAAQAAACAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(4-methoxyphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-methoxyphenoxy)propyl]-1-oxo-2<I>H</I>-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-methoxyphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(4-methoxyphenoxy)propyl]-1-oxidanylidene-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-keto-N-[3-(4-methoxyphenoxy)propyl]-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O4/c1-25-15-7-9-16(10-8-15)26-12-4-11-21-20(24)18-13-14-5-2-3-6-17(14)19(23)22-18/h2-3,5-10,13H,4,11-12H2,1H3,(H,21,24)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDRVCIJPAOJSGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
352.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.14230712

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
10  16  8
12  15  8
12  17  8
16  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  15  8
6  9  8
9  13  8

$$$$