70569290
  -OEChem-05052407102D

 55 54  0     1  0  0  0  0  0999 V2000
   11.4050    9.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0749    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    5.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    2.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6171    7.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0156    8.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5811    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
 11  6  1  6  0  0  0
  6 27  1  0  0  0  0
  7 24  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70569290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADCjl2AayyILABgiIAiTSSACCAAAhABAAiIGIRIgKICLAkbGHIAhgkADYyAcQgMAOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2-ethyl-4,6-dimethyl-anilino)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;(2S)-2-(2-ethyl-4,6-dimethylanilino)propanoic acid 2-(methylthio)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;2-methylsulfanylethyl (2<I>S</I>)-2-(2-ethyl-4,6-dimethylanilino)propanoate

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;2-methylsulfanylethyl (2S)-2-[(2-ethyl-4,6-dimethyl-phenyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;(2S)-2-(2-ethyl-4,6-dimethyl-anilino)propionic acid 2-(methylthio)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25NO2S.C2H5NO2/c1-6-14-10-11(2)9-12(3)15(14)17-13(4)16(18)19-7-8-20-5;3-1-2(4)5/h9-10,13,17H,6-8H2,1-5H3;1,3H2,(H,4,5)/t13-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
USMCWRVXTHOWBB-ZOWNYOTGSA-N

> <PUBCHEM_EXACT_MASS>
370.19262862

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=CC(=C1NC(C)C(=O)OCCSC)C)C.C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=CC(=C1N[C@@H](C)C(=O)OCCSC)C)C.C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.19262862

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
13  14  8
14  15  8
11  6  6
8  10  8
8  9  8
9  13  8

$$$$