71587019
  -OEChem-05082403042D

 25 23  0     0  0  0  0  0  0999 V2000
    2.5005    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    1.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    5.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    6.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgIQCAAAAALxgIcCCALAAgAIAAGQGAAAAAAAAAAAAICIAQACEAAAACAAAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_NAME>
2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamidoethanoic acid;2,2,2-tris(chloranyl)ethane-1,1-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO3.C2H3Cl3O2/c1-3(6)5-2-4(7)8;3-2(4,5)1(6)7/h2H2,1H3,(H,5,6)(H,7,8);1,6-7H

> <PUBCHEM_IUPAC_INCHIKEY>
SULCNWZLMZPENK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
280.962456

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10Cl3NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
282.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCC(=O)O.C(C(Cl)(Cl)Cl)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCC(=O)O.C(C(Cl)(Cl)Cl)(O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.962456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$