54693395
  -OEChem-05082402482D

 36 39  0     0  0  0  0  0  0999 V2000
    2.5369    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -1.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496   -1.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -3.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -3.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483   -3.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -3.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -3.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACxQAAAHgAACAAADAzBmAQwwIMAAgCIAiVSUACCAAAhIAAIiAEITMgIJjLAlZGEcAhmxgHI2QeYyOCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-phenyl-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15NO2/c20-17-14-10-4-8-13-9-5-11-19(16(13)14)18(21)15(17)12-6-2-1-3-7-12/h1-4,6-8,10,20H,5,9,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
INBVAMUNWGDTRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
277.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
277.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
11  12  8
13  15  8
14  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  10  8
3  4  8
4  8  8
4  9  8
8  13  8
9  12  8
9  14  8

$$$$