146014678
  -OEChem-04292400312D

 45 49  0     0  0  0  0  0  0999 V2000
    7.9971    1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071    9.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7590    8.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7320    6.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    5.4604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4312    4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    4.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252    3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    6.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    5.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    6.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    6.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    8.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    6.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    8.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913    8.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    9.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    5.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    4.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    4.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    3.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    6.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    5.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061    3.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    1.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    8.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166    6.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    0.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    9.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083   10.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    4.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
146014678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASJAAAA8eIEAAAAAAEix9AAAHgAAAAAADAzBngc+jtMMFACoAzT3TACCiCAxIiAA2CA+7JgdJuLEsZukMCpkwBHO6Aew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene;acetate

> <PUBCHEM_IUPAC_CAS_NAME>
5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene;acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,23</SUP>.0<SUP>17,21</SUP>]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene;acetate

> <PUBCHEM_IUPAC_NAME>
5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene;acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene;ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene;acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14NO4.C2H4O2/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19;1-2(3)4/h3-8H,1-2,9-10H2;1H3,(H,3,4)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FRCAGGREKGATCY-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
379.10558726

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)[O-].C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[O-].C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.10558726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  17  8
12  18  8
13  15  8
14  16  8
15  16  8
15  21  8
16  22  8
17  19  8
18  20  8
19  20  8
21  23  8
22  24  8
23  24  8
7  13  8
7  9  8
9  14  8

$$$$
