70569248
  -OEChem-05102407122D

 42 41  0     1  0  0  0  0  0999 V2000
    9.6730    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9409    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    5.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  7  5  1  6  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70569248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAYyyILABgCIAiTSSACCAAAhAgAIiIGIZIgKICLAkbGFIAhgkADYyAcQgEAOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;methyl (2S)-2-(2,4-dimethylanilino)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;(2S)-2-(2,4-dimethylanilino)propanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;methyl (2<I>S</I>)-2-(2,4-dimethylanilino)propanoate

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;methyl (2S)-2-(2,4-dimethylanilino)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;methyl (2S)-2-[(2,4-dimethylphenyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;(2S)-2-(2,4-dimethylanilino)propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO2.C2H5NO2/c1-8-5-6-11(9(2)7-8)13-10(3)12(14)15-4;3-1-2(4)5/h5-7,10,13H,1-4H3;1,3H2,(H,4,5)/t10-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
NMFNHVZRDBSKHD-PPHPATTJSA-N

> <PUBCHEM_EXACT_MASS>
282.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
282.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC(C)C(=O)OC)C.C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N[C@@H](C)C(=O)OC)C.C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.15795719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  12  8
12  14  8
7  5  6
8  10  8
8  9  8
9  11  8

$$$$