58382085
  -OEChem-05102423502D

 32 35  0     0  0  0  0  0  0999 V2000
    8.9809   -2.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9344    0.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6452   -0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2666    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2701   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    1.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    2.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3980   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768   -1.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1422   -0.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  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>
58382085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAAHgAQAAAADAzBnwQ/8L/NmACoA7Z3ZACCgC23EqAJ2aG4dNiIaPLA3fGUJQhokALIyacYiYCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-2-pyridyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-2-pyridinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodeca-2(6),3,7,9,11-pentaen-10-yl)pyridin-2-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)pyridin-2-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)pyridin-2-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-2-pyridyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11N5O/c1-9(21)11-6-10(2-4-16-11)14-13-7-18-15-12(3-5-17-15)20(13)8-19-14/h2-8,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MXCWLXZDTUCASD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
277.09635999

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
277.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=NC=CC(=C1)C2=C3C=NC4=C(N3C=N2)C=CN4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=NC=CC(=C1)C2=C3C=NC4=C(N3C=N2)C=CN4

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.09635999

> <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>
12  16  8
12  17  8
14  15  8
16  18  8
17  19  8
2  11  8
2  7  8
2  8  8
3  10  8
3  15  8
4  11  8
4  9  8
5  10  8
5  13  8
6  18  8
6  19  8
7  13  8
7  9  8
8  10  8
8  14  8

$$$$