16682209
  -OEChem-04262405132D

 39 43  0     1  0  0  0  0  0999 V2000
    7.4289    1.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.3921    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0098   -1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    1.3405    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1284    0.3895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8194    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7060   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2952   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1112    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6947   -0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    1.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    1.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407    2.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    2.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   -0.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8836   -1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    0.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -2.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -0.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -2.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0440   -1.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7459    1.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567    1.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3112   -0.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAWLFgB9AAAHgAEAAAADSjhnwYx0LccEACgAyZiZACCgC0hEqAp2CA4dJiIaKLA2ZGUIAhugALIyCcwgAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene

> <PUBCHEM_IUPAC_CAS_NAME>
11-(phenylmethyl)-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene

> <PUBCHEM_IUPAC_NAME_MARKUP>
11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.0<SUP>2,7</SUP>.0<SUP>10,14</SUP>]pentadeca-2,4,6,8-tetraene

> <PUBCHEM_IUPAC_NAME>
11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-(phenylmethyl)-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O/c1-2-6-13(7-3-1)10-21-17-14(12-22-21)11-20-16-9-5-4-8-15(16)19-18(17)20/h1-9,14,17H,10-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
MZFSLSJXCHIAFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
291.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
291.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CON(C2C3=NC4=CC=CC=C4N31)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CON(C2C3=NC4=CC=CC=C4N31)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
30.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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
12  15  8
13  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  21  8
2  10  8
2  8  8
20  22  8
21  22  8
6  3  3
4  12  8
4  8  8
5  7  3

$$$$