70582155
  -OEChem-04192422292D

 56 55  0     1  0  0  0  0  0999 V2000
   10.5390    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5910    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
   11.4050    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5910    0.0000 N   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
    7.9409    2.1200    0.0000 C   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    4.1200    0.0000 C   0  0  1  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
    7.9409    1.1200    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
    9.6730    5.1200    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
    9.6730    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5910    0.0000 C   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
    9.6730    3.5000    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
    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
    7.4040    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    4.1569    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
   10.2099    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6171    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0156    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5811    8.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290    8.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 56  1  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
 11  5  1  6  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  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
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70582155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYyyIPABgCIAiTSSACCAAAhAgAIiIGIZIgKICLAkbGHIAhgkADYyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;2-(dimethylamino)ethyl (2S)-2-(2-isopropylanilino)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;(2S)-2-(2-propan-2-ylanilino)propanoic acid 2-(dimethylamino)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;2-(dimethylamino)ethyl (2<I>S</I>)-2-(2-propan-2-ylanilino)propanoate

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;2-(dimethylamino)ethyl (2S)-2-(2-propan-2-ylanilino)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;2-(dimethylamino)ethyl (2S)-2-[(2-propan-2-ylphenyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;(2S)-2-(2-isopropylanilino)propionic acid 2-(dimethylamino)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N2O2.C2H5NO2/c1-12(2)14-8-6-7-9-15(14)17-13(3)16(19)20-11-10-18(4)5;3-1-2(4)5/h6-9,12-13,17H,10-11H2,1-5H3;1,3H2,(H,4,5)/t13-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XDWQVDYSVUUHLR-ZOWNYOTGSA-N

> <PUBCHEM_EXACT_MASS>
353.23145648

> <PUBCHEM_MOLECULAR_FORMULA>
C18H31N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC=C1NC(C)C(=O)OCCN(C)C.C(C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.23145648

> <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
14  18  8
15  19  8
18  19  8
11  5  6
9  10  8
9  14  8

$$$$