927586
  -OEChem-04292400092D

 33 35  0     1  0  0  0  0  0999 V2000
    2.0000    0.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893   -1.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    0.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    1.1764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8157    0.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3379    2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    1.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -0.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    2.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    2.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140    1.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    1.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    0.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284   -1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -2.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -1.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992    0.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
927586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsWIAAAAAWAACAAAAAHgAAAAAADQjBgAQCAAMAAACIACVSUACAAAAgAgAICAAIAEgIAAIAwQAEAAAAhgCIgYIQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9S)-11-acetyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9S)-11-acetyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>S</I>)-11-acetyl-7,11-diazatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2,4-dien-6-one

> <PUBCHEM_IUPAC_NAME>
(1R,9S)-11-acetyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9S)-11-ethanoyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9S)-11-acetyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3/t10-,11+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCRIKJOQMRFVPX-WDEREUQCSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
232.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
232.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CC2CC(C1)C3=CC=CC(=O)N3C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  12  8
12  15  8
13  16  8
15  16  8
4  11  8
4  13  8
5  18  6
6  19  5

$$$$
