5268
  -OEChem-05102412562D

 53 57  0     1  0  0  0  0  0999 V2000
    8.8480   -1.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -2.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570    0.7360    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5693   -0.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1081   -0.5730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0693   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1081    0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -0.9391    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5693   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8699    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5172    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300    3.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -3.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -3.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    1.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616    1.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616   -1.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -1.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    1.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    1.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    0.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    1.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    0.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6097   -0.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -0.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -2.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -1.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    1.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    2.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544    2.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230    3.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384    4.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -1.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -4.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -4.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8aIEAAAAAAACRQAAAHgAQAAAADJzhkAYxxoPABACIACVSUACCCAAhIgAIiIGO7IiPZjLE8buXOCruwxPa6CeUQAAKAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_NAME>
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JVGBTTIJPBFLTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
379.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.18959167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  14  3
15  18  8
15  19  8
18  21  8
19  22  8
20  23  8
20  25  8
21  24  8
22  24  8
23  26  8
25  27  8
26  28  8
27  28  8

$$$$