173788
  -OEChem-04282423382D

 39 42  0     0  0  0  0  0  0999 V2000
    1.6195    0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    3.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   11.0121    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2598   11.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    5.2954    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5854    4.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    6.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    6.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    4.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    3.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    3.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    9.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   10.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    6.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    6.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    6.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    5.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212    5.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    2.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    1.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    3.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    9.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    8.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    9.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
173788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFix/AAAHgAACAAADAzBngc+zvMMFgCoAzT3TACCiCAxICAA2CAuzJgdJuLGsZukcCpkwBHO+Aew0PMOoEADAAASQABAgAYAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol;acetate

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol;acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dioxa-12-azoniapentacyclo[10.6.1.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,19</SUP>]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol;acetate

> <PUBCHEM_IUPAC_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol;acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol;ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol;acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO3.C2H4O2/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17;1-2(3)4/h3-7H,1-2,8H2;1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
HKIJKEFVQKXWGW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
325.09502258

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
325.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)[O-].C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[O-].C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4

> <PUBCHEM_CACTVS_TPSA>
82.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.09502258

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  12  8
11  16  8
12  13  8
12  17  8
13  14  8
13  19  8
15  18  8
16  18  8
17  20  8
19  21  8
20  21  8
6  14  8
6  7  8
7  10  8
7  11  8

$$$$
