70125870
  -OEChem-04262419472D

 35 35  0     0  0  0  0  0  0999 V2000
    3.7320   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70125870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAUAAAADASgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgNJjKENRqCOSCkwBEKqYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
amino 3-[2-(2-methoxyethoxy)ethoxy]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(2-methoxyethoxy)ethoxy]benzoic acid amino ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
amino 3-[2-(2-methoxyethoxy)ethoxy]benzoate

> <PUBCHEM_IUPAC_NAME>
amino 3-[2-(2-methoxyethoxy)ethoxy]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanyl 3-[2-(2-methoxyethoxy)ethoxy]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(2-methoxyethoxy)ethoxy]benzoic acid amino ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO5/c1-15-5-6-16-7-8-17-11-4-2-3-10(9-11)12(14)18-13/h2-4,9H,5-8,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IFUDCQFQUPFHBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
255.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
255.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOCCOC1=CC=CC(=C1)C(=O)ON

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOCCOC1=CC=CC(=C1)C(=O)ON

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.11067264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  12  8
10  14  8
12  13  8
13  15  8
14  16  8
15  16  8

$$$$