60575296
  -OEChem-05092420532D

 52 55  0     0  0  0  0  0  0999 V2000
    6.3981    2.5000    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
    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
    6.3981    1.5000    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    1.0000    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
    7.2641    0.0000    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
    7.2641    3.0000    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
    7.2641    4.0000    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
    8.1301    2.5000    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    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
    8.1301    4.5000    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
    8.9962    4.0000    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
    9.8622    2.5000    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
    6.9350    1.8100    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
    7.8747    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
    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
    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
    4.6660   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8800    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
    8.1301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.9631    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
    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
    9.5522    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    3.0369    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  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60575296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADBzhmAYyBoPABACIAiVSUACCCAAkIgAIiAGODMgMZjKEtTuWOSjmxhGIqYeYyLCOwAABAAAYAACAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(2,5-dimethylphenoxy)piperidine-1-carbonyl]-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(2,5-dimethylphenoxy)-1-piperidinyl]-oxomethyl]-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(2,5-dimethylphenoxy)piperidine-1-carbonyl]-2<I>H</I>-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
3-[4-(2,5-dimethylphenoxy)piperidine-1-carbonyl]-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]carbonyl-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(2,5-dimethylphenoxy)piperidine-1-carbonyl]isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O3/c1-15-7-8-16(2)21(13-15)28-18-9-11-25(12-10-18)23(27)20-14-17-5-3-4-6-19(17)22(26)24-20/h3-8,13-14,18H,9-12H2,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
NFSAPZMFCDTZCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
376.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)OC2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)OC2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  14  8
12  16  8
13  15  8
14  21  8
15  17  8
16  19  8
17  18  8
17  24  8
18  20  8
18  25  8
19  23  8
21  23  8
24  27  8
25  28  8
27  28  8
5  13  8
5  20  8

$$$$