108770
  -OEChem-04282423372D

 36 39  0     1  0  0  0  0  0999 V2000
    4.6381    0.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    0.8903    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9878   -0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922    1.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    2.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205    0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    2.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    1.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774    2.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    2.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -1.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7212   -1.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163   -1.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACxAAAAHgAACAAADAzBmAQwzoMABgCIAiTSSACCCAAhIAAAiAEMTMgMJibMsZuGeijn4BnI+YeQ0OMOKAACAgAKAABQAAQEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-oxo-3-oxa-13-azatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KCDCNGXPPGQERR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
285.10010796

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
285.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.10010796

> <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>
1  15  8
1  20  8
10  16  8
15  17  8
16  17  8
17  18  8
18  19  8
19  20  8
6  10  8
6  8  8
8  15  8

$$$$
