70569976
  -OEChem-05032420092D

 61 60  0     1  0  0  0  0  0999 V2000
    7.9047    8.7372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    6.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    5.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.6200    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
    7.9409    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490    4.5597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4050    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1818    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  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
    8.8070    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    5.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054    7.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2467    9.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    4.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0950    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6567    2.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5803    3.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7069    3.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    3.6200    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
   10.2414    4.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7444    4.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0261    5.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685    7.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    6.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0844    7.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9460    8.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8293    9.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4587   10.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641    9.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 61  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  1  0  0  0  0
 15  6  1  6  0  0  0
  6 30  1  0  0  0  0
  7 26  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70569976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSjl2AayyILABgiIAiTSSACCAAAhABAIiIGIRIgKICLAkbGHIAhgkADYyAcQgMAOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2,6-diisopropylanilino)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;(2S)-2-[2,6-di(propan-2-yl)anilino]propanoic acid 2-(methylthio)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;2-methylsulfanylethyl (2<I>S</I>)-2-[2,6-di(propan-2-yl)anilino]propanoate

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;2-methylsulfanylethyl (2S)-2-[[2,6-di(propan-2-yl)phenyl]amino]propanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29NO2S.C2H5NO2/c1-12(2)15-8-7-9-16(13(3)4)17(15)19-14(5)18(20)21-10-11-22-6;3-1-2(4)5/h7-9,12-14,19H,10-11H2,1-6H3;1,3H2,(H,4,5)/t14-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
STEDTDUHDDKEMV-UQKRIMTDSA-N

> <PUBCHEM_EXACT_MASS>
398.22392874

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)OCCSC)NC1=C(C=CC=C1C(C)C)C(C)C.C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.22392874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
13  20  8
14  20  8
15  6  6
8  10  8
8  9  8
9  13  8

$$$$