160800
  -OEChem-09292123572D

 50 51  0     0  0  0  0  0  0999 V2000
    7.6485    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   12.5046    4.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0527    3.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    8.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    7.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069   12.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0868    7.3801    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9528    7.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0868    6.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188    6.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9528    5.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928    7.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    7.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    6.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7288    5.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7369    4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    5.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    6.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    7.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513    8.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543    8.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4294    7.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    7.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000    8.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000    5.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    6.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963    4.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    5.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9539    2.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722    2.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    6.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232   10.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    9.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    8.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719    7.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    7.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    6.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    6.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4439   12.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   12.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  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 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
160800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAASAAAAA8eIEAAAAAAEix9AAAHgAACAAADAzBngc+jtMMFACgAzRnRACCiCAxIiAI2CA+7JgdJuLEsZukMCpmwBnO6Aew0PMOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,20</SUP>]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;dihydrate

> <PUBCHEM_IUPAC_NAME>
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18NO4.ClH.2H2O/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;;;/h3-4,7-10H,5-6,11H2,1-2H3;1H;2*1H2/q+1;;;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NWMNHQUPWGJEKI-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
407.1135651

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
407.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
42.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.1135651

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  13  8
12  18  8
13  19  8
14  16  8
15  17  8
16  17  8
16  22  8
17  23  8
18  20  8
19  21  8
20  21  8
22  24  8
23  26  8
24  26  8
8  11  8
8  14  8

$$$$
