54679649
  -OEChem-04262408042D

 32 35  0     0  0  0  0  0  0999 V2000
    4.4638   -2.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   -1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719   -1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -2.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    2.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -3.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -2.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -3.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB/AAAHgAACAAADAyBngAywPMMEgCoA6VyVACCgCAhIiAImCEwbNgIJvrIkZGEcAhmxAHI2QeQwPAOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetyl-4-hydroxy-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>
3-acetyl-4-hydroxy-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>
3-acetyl-4-hydroxy-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>
3-acetyl-4-hydroxy-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>
3-ethanoyl-4-oxidanyl-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>
3-acetyl-4-hydroxy-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/C17H11NO3/c1-9(19)14-16(20)12-7-4-6-11-10-5-2-3-8-13(10)18(15(11)12)17(14)21/h2-8,20H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RFPLORGHQILCHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
277.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
277.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.07389321

> <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  12  8
11  12  8
13  17  8
14  17  8
15  18  8
16  19  8
18  19  8
4  10  8
4  5  8
4  7  8
5  6  8
5  9  8
6  13  8
6  8  8
7  15  8
7  8  8
8  16  8
9  11  8
9  14  8

$$$$