54677759
  -OEChem-05142404182D

 44 48  0     0  0  0  0  0  0999 V2000
    3.3616    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -2.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    1.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    3.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    2.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4353    2.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    3.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    4.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    3.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353    3.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    4.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721   -1.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -0.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -2.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   -2.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -1.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220   -3.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -3.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -4.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMEAAAAAAFiB9AAAHgAACAAADAyBngAwwPMMEgCoAyVyVACCgCAhICAImCEwTNgIJvLAkZGEcAhmxAHI2QeYyPCOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19NO2/c24-21-17-11-6-10-16-15-9-4-5-12-19(15)23(20(16)17)22(25)18(21)13-14-7-2-1-3-8-14/h1-3,6-8,10-11,24H,4-5,9,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZYDLDXGCTFGYOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
329.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  16  8
12  17  8
13  14  8
14  16  8
15  18  8
17  18  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  13  8
3  4  8
3  8  8
4  5  8
5  9  8
8  12  8
8  9  8
9  15  8

$$$$