70569242
  -OEChem-05142420572D

 48 47  0     1  0  0  0  0  0999 V2000
    6.5991    7.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    7.9860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    6.2540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   11.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    9.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   10.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   11.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   11.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   11.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   11.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   10.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   11.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 25  1  0  0  0  0
  6 48  1  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
 13  8  1  6  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70569242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADSrhmIYyyILABgCIAiTSSACCAAAhAgAIiIGIZYgKICLAkbGHIAhgkADYyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-isopropylanilino)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;(2S)-2-(2-propan-2-ylanilino)propanoic acid 2,2,2-trichloroethyl ester

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

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-propan-2-ylanilino)propanoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;(2S)-2-(2-isopropylanilino)propionic acid 2,2,2-trichloroethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18Cl3NO2.C2H5NO2/c1-9(2)11-6-4-5-7-12(11)18-10(3)13(19)20-8-14(15,16)17;3-1-2(4)5/h4-7,9-10,18H,8H2,1-3H3;1,3H2,(H,4,5)/t10-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
OVARXSVYJMRSFS-PPHPATTJSA-N

> <PUBCHEM_EXACT_MASS>
412.072340

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23Cl3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
413.7

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.072340

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

$$$$