60575692
  -OEChem-05042401412D

 56 59  0     0  0  0  0  0  0999 V2000
    6.2641    3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    1.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    2.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    3.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    3.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    2.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467    3.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    4.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703    0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60575692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAHgAQAAAADgzhmAYyBoLABACIAiVSUACCCAAkIgAIiIGODMgMZjKEtTuWOSjkxhGIqYe4yPCPoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-oxidanylidene-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-keto-N-[(4-p-phenetyltetrahydropyran-4-yl)methyl]-2H-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O4/c1-2-30-19-9-7-18(8-10-19)24(11-13-29-14-12-24)16-25-23(28)21-15-17-5-3-4-6-20(17)22(27)26-21/h3-10,15H,2,11-14,16H2,1H3,(H,25,28)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AXDJENKIHFNYOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
406.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  14  8
11  15  8
14  16  8
15  17  8
16  19  8
17  19  8
20  21  8
21  22  8
22  23  8
22  26  8
23  24  8
23  27  8
26  29  8
27  30  8
29  30  8
6  20  8
6  24  8

$$$$