54704915
  -OEChem-05132406212D

 42 45  0     0  0  0  0  0  0999 V2000
    3.7320   -0.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   -3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -3.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012   -2.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985   -1.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277   -4.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -3.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751   -4.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -4.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   -4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -2.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -3.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  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 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54704915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACxwAAAHgAQCAAADAzBmgQ8wJPIEgCoAjV3VACCgCAxIiAI2KE4bNgIJurI0ZGEcAhmxgHI2QeQwOAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-2-oxo-N-(3-pyridylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-oxo-N-(3-pyridinylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-2-oxo-<I>N</I>-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-3,5,7,9(13)-tetraene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-N-(3-pyridylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O3/c23-17-14-7-1-5-13-6-3-9-22(16(13)14)19(25)15(17)18(24)21-11-12-4-2-8-20-10-12/h1-2,4-5,7-8,10,23H,3,6,9,11H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XTSVHDLYQSVKLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
335.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CN=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CN=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.12699141

> <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>
11  16  8
12  14  8
12  17  8
13  15  8
14  15  8
16  18  8
17  18  8
21  22  8
21  23  8
22  24  8
24  25  8
4  13  8
4  7  8
6  23  8
6  25  8
7  11  8
7  12  8

$$$$