47323
  -OEChem-05231320202D

 85 87  0     0  0  0  0  0  0999 V2000
    3.1350    6.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    6.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    4.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294   14.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   15.1860    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2954   16.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   13.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294   16.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294   15.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294   13.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.7849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    6.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    8.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    5.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   10.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    3.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    3.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8610    5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294   15.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   14.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   16.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   15.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   16.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   13.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    6.7883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    7.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    8.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    7.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    8.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    9.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    5.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    5.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   10.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   11.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   10.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    9.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   10.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   10.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    2.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    4.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    2.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219    4.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219    5.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   16.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217   16.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   15.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   14.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   13.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   13.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   17.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  2  0  0  0  0
  5 34  1  0  0  0  0
  5 41  1  0  0  0  0
  6 33  1  0  0  0  0
  6 40  1  0  0  0  0
  7 36  1  0  0  0  0
  7 41  1  0  0  0  0
  8 35  1  0  0  0  0
  8 40  1  0  0  0  0
  9 42  1  0  0  0  0
  9 83  1  0  0  0  0
 10 45  1  0  0  0  0
 11 45  2  0  0  0  0
 12 47  1  0  0  0  0
 12 84  1  0  0  0  0
 13 46  1  0  0  0  0
 13 85  1  0  0  0  0
 14 46  2  0  0  0  0
 15 47  2  0  0  0  0
 16 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 54  1  0  0  0  0
 17 26  1  0  0  0  0
 17 39  1  0  0  0  0
 17 65  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 66  1  0  0  0  0
 30 33  1  0  0  0  0
 30 67  1  0  0  0  0
 31 37  2  0  0  0  0
 31 68  1  0  0  0  0
 32 38  2  0  0  0  0
 32 69  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 47  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 46  1  0  0  0  0
 44 79  1  0  0  0  0
 44 80  1  0  0  0  0
M  CHG  2  10  -1  16   1
M  END
> <PUBCHEM_COMPOUND_CID>
47323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAASJAAAAwYAAAAAAAAEgBQAAAHgAQCAAADEThkAcyDoPABgCIACDSGAICCAAgIAAIiIFOiIkdJzaEsRqueCKl8hUPqAf7dg4OAQAACAAAQAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(1,3-benzodioxol-5-yloxy)-4-(1,3-benzodioxol-5-yloxymethyl)-4-(methylcarbamoyloxy)pentyl]-dimethyl-ammonium;2-(carboxymethyl)-2,4-dihydroxy-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(1,3-benzodioxol-5-yloxy)-4-(1,3-benzodioxol-5-yloxymethyl)-4-(methylcarbamoyloxy)pentyl]-dimethylammonium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME>
[5-(1,3-benzodioxol-5-yloxy)-4-(1,3-benzodioxol-5-yloxymethyl)-4-(methylcarbamoyloxy)pentyl]-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(1,3-benzodioxol-5-yloxy)-4-(1,3-benzodioxol-5-yloxymethyl)-4-(methylcarbamoyloxy)pentyl]-dimethyl-azanium;2-(2-hydroxy-2-oxoethyl)-2,4-bis(oxidanyl)-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(1,3-benzodioxol-5-yloxy)-4-(1,3-benzodioxol-5-yloxymethyl)-4-(methylcarbamoyloxy)pentyl]-dimethyl-ammonium;2-(carboxymethyl)-2,4-dihydroxy-4-keto-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N2O8.C6H8O7/c1-25-23(27)34-24(9-4-10-26(2)3,13-28-17-5-7-19-21(11-17)32-15-30-19)14-29-18-6-8-20-22(12-18)33-16-31-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,11-12H,4,9-10,13-16H2,1-3H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
DEUJMXDTFVLZKP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
666.227219

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38N2O15

> <PUBCHEM_MOLECULAR_WEIGHT>
666.62712

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)OC(CCC[NH+](C)C)(COC1=CC2=C(C=C1)OCO2)COC3=CC4=C(C=C3)OCO4.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)OC(CCC[NH+](C)C)(COC1=CC2=C(C=C1)OCO2)COC3=CC4=C(C=C3)OCO4.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
233

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
666.227219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  29  8
27  31  8
28  30  8
28  32  8
29  34  8
30  33  8
31  37  8
32  38  8
33  35  8
34  36  8
35  38  8
36  37  8

$$$$