5777
  -OEChem-05052416112D

 86 87  0     1  0  0  0  0  0999 V2000
    9.7942    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    8.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -8.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3722   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    8.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    9.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    9.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -8.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -9.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -9.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
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  6 38  1  0  0  0  0
  7 33  1  0  0  0  0
  7 39  1  0  0  0  0
  8 34  1  0  0  0  0
  8 40  1  0  0  0  0
  9 35  1  0  0  0  0
  9 41  1  0  0  0  0
 10 36  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 44  1  0  0  0  0
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 16 18  1  0  0  0  0
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 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
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 22 64  1  0  0  0  0
 23 25  1  0  0  0  0
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 37 70  1  0  0  0  0
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 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADAThmAYyDoMABACIAiDSCAACCAAkIAAAiAEOiMgNZzKENRqWMSInwBWKqYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trimethoxybenzoic acid 3-[methyl-[2-[methyl-[3-[oxo-(3,4,5-trimethoxyphenyl)methoxy]propyl]amino]ethyl]amino]propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate

> <PUBCHEM_IUPAC_NAME>
3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxyphenyl)carbonyloxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trimethoxybenzoic acid 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
KRQAMFQCSAJCRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
592.29959560

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44N2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
592.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCN(C)CCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCN(C)CCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
592.29959560

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  27  8
25  29  8
26  28  8
26  30  8
27  33  8
28  34  8
29  31  8
30  32  8
31  35  8
32  36  8
33  35  8
34  36  8

$$$$