9885653
  -OEChem-04192404272D

 57 57  0     1  0  0  0  0  0999 V2000
    4.5981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  8  7  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9885653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADCzhmAYyDoMABACIAiDSCAACCAAgIAAAiAGOiIgPJzKEMTqHOiKlwBWaqAeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,6-dimethoxy-4-methyl-phenyl) (2R)-2-[bis(2-methoxyethyl)amino]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[bis(2-methoxyethyl)amino]butanoic acid (2,6-dimethoxy-4-methylphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,6-dimethoxy-4-methylphenyl) (2<I>R</I>)-2-[bis(2-methoxyethyl)amino]butanoate

> <PUBCHEM_IUPAC_NAME>
(2,6-dimethoxy-4-methylphenyl) (2R)-2-[bis(2-methoxyethyl)amino]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,6-dimethoxy-4-methyl-phenyl) (2R)-2-[bis(2-methoxyethyl)amino]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[bis(2-methoxyethyl)amino]butyric acid (2,6-dimethoxy-4-methyl-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GKRFHHRXDUACIN-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
369.21513771

> <PUBCHEM_MOLECULAR_FORMULA>
C19H31NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)OC1=C(C=C(C=C1OC)C)OC)N(CCOC)CCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C(=O)OC1=C(C=C(C=C1OC)C)OC)N(CCOC)CCOC

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.21513771

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
16  17  8
16  18  8
17  22  8
18  23  8
21  22  8
21  23  8
8  7  5

$$$$