72322
  -OEChem-05112401092D

 38 43  0     0  0  0  0  0  0999 V2000
    5.5740   -3.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -4.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    3.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    4.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.3368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    0.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    0.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -5.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   -4.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    5.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    4.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
72322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAASJAAAA8eIEAAAAAAEix9AAAHgAAAAAADAzBngc8jtMMFACgAzRnRACCiCAxIiAI2CA+7JgdJuLEsZukMCpmwBnO6Aew0PMOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

> <PUBCHEM_IUPAC_CAS_NAME>
5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,23</SUP>.0<SUP>16,20</SUP>]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

> <PUBCHEM_IUPAC_NAME>
5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
XYHOBCMEDLZUMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
320.09228293

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
320.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6

> <PUBCHEM_CACTVS_TPSA>
40.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.09228293

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
10  16  8
11  12  8
11  14  8
11  17  8
13  14  8
14  20  8
15  18  8
16  19  8
17  21  8
18  19  8
20  22  8
21  22  8
5  12  8
5  7  8
7  13  8
9  10  8
9  15  8

$$$$