5883
  -OEChem-05241307512D

 52 53  0     0  0  0  0  0  0999 V2000
    9.0016    4.0919    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    4.0678    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6546    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    5.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    5.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    5.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164    6.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    7.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    8.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    7.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    7.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    6.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    6.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    5.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    5.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    5.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    5.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    6.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    7.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    8.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    8.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    2.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 52  1  0  0  0  0
 26 51  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
5883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAEAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgAAAAAADQThmAYyDoMABACIAiDSCAACCAAgIAAIiAEOCIgOJjKENRqDOCCkwBGYqAfKyOCOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]ammonium;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
diethyl-methyl-[2-[oxo(9H-xanthen-9-yl)methoxy]ethyl]ammonium;bromide

> <PUBCHEM_IUPAC_NAME>
diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl-methyl-[2-(9H-xanthen-9-ylcarbonyloxy)ethyl]azanium;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]ammonium;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
PQMWYJDJHJQZDE-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
419.109606

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.34004

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.[Br-]

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.109606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  17  8
15  19  8
16  18  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  25  8
24  26  8

$$$$