54697918
  -OEChem-05132403362D

 37 41  0     0  0  0  0  0  0999 V2000
    5.4293   -2.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    0.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803    0.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0563   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305   -1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -2.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    2.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439    2.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   -1.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    3.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    3.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -2.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -1.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -2.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54697918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMEAAAAAAFiB/AAAHgAACAAADAyBngAwwPMMEgCoAyVyVACCgCAhIiAImCEwbNgIJvLAlZGEcAhmxAHI2QeYyPCOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H13NO2/c23-20-16-11-6-10-15-14-9-4-5-12-17(14)22(19(15)16)21(24)18(20)13-7-2-1-3-8-13/h1-12,23H

> <PUBCHEM_IUPAC_INCHIKEY>
AWYXUZHAOIWLOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
311.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C21H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
311.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
12  16  8
13  16  8
14  18  8
15  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
3  4  8
3  6  8
3  9  8
4  5  8
4  8  8
5  12  8
5  7  8
6  14  8
6  7  8
7  15  8
8  11  8
8  13  8
9  10  8

$$$$