100605
  -OEChem-04232402352D

 29 33  0     0  0  0  0  0  0999 V2000
    3.4519   -2.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -1.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -0.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    3.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -3.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -3.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFix9AAAHgAAAAAADAzBngc8zvMMFACoAzV3VACCiCA1IiAI2CE+7NgdJvLEtZukMSpkxhHO6Ye63fPeoAADAAASQABAAAYAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaen-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaen-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dioxa-12-azapentacyclo[10.6.1.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,19</SUP>]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaen-11-one

> <PUBCHEM_IUPAC_NAME>
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaen-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaen-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaen-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
DONUVZIVKLIMJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
263.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
263.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C3C(=C2)C4=CC=CC5=C4N(C3=O)C=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C3C(=C2)C4=CC=CC5=C4N(C3=O)C=C5

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

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

$$$$
