54683810
  -OEChem-05062404242D

 40 43  0     0  0  0  0  0  0999 V2000
    3.5827   -0.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0402   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6518   -2.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492   -1.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783   -3.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622   -3.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -4.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205   -4.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -4.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -2.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -3.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    4.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54683810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAACxwAAAHgAQCAAADAzhmAYwxIPABkCIAq1S0ACCCAAlIAAIiIGOTMgOJjrM9buHeSjmxhHY+YeY0eIOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O4/c21-16-13-7-1-4-11-5-2-8-20(15(11)13)18(23)14(16)17(22)19-10-12-6-3-9-24-12/h1,3-4,6-7,9,21H,2,5,8,10H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XDCAKOZUCQKAIB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
324.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
324.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CC=CO4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CC=CO4)O

> <PUBCHEM_CACTVS_TPSA>
82.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
12  17  8
13  14  8
14  15  8
16  18  8
17  18  8
21  22  8
22  23  8
23  24  8
4  21  8
4  24  8
5  13  8
5  7  8
7  11  8
7  12  8

$$$$