70569924
  -OEChem-04262405002D

 42 41  0     1  0  0  0  0  0999 V2000
    9.6730    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    7.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0390    7.9860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    6.2540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9409    2.6200    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
    9.6730    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.1200    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
    7.0749    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.1200    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    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    0.8100    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
    9.4609    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  2  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  8 24  2  0  0  0  0
 11  9  1  6  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 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
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70569924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAHAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADCrhmKYyyILABgCIAiTSSACCAAAhBQAIiIGIR4gKICLBk7HHIAhgkADYyAcQgAAOAAAAIAACABAAAABAAAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-chloro-6-methyl-anilino)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;(2S)-2-(2-chloro-6-methylanilino)propanoic acid 2,2,2-trichloroethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;2,2,2-trichloroethyl (2<I>S</I>)-2-(2-chloro-6-methylanilino)propanoate

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-chloro-6-methylanilino)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;2,2,2-tris(chloranyl)ethyl (2S)-2-[(2-chloranyl-6-methyl-phenyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;(2S)-2-(2-chloro-6-methyl-anilino)propionic acid 2,2,2-trichloroethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13Cl4NO2.C2H5NO2/c1-7-4-3-5-9(13)10(7)17-8(2)11(18)19-6-12(14,15)16;3-1-2(4)5/h3-5,8,17H,6H2,1-2H3;1,3H2,(H,4,5)/t8-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WZVGKBYBJGIEAL-QRPNPIFTSA-N

> <PUBCHEM_EXACT_MASS>
419.999118

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18Cl4N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
420.1

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.002068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  13  8
12  16  8
13  17  8
16  19  8
17  20  8
19  20  8
11  9  6

$$$$