70630984
  -OEChem-04262403092D

 30 29  0     0  0  0  0  0  0999 V2000
    8.8070    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1325    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    4.1200    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
    6.2089    2.1200    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
    6.2089    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
173

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAjBkAQwyILAAgCIACTSSACCAAAhAgAIiICIZIgKICLAkbGEIAhgkADYyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;2-anilinoacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;2-anilinoacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;2-anilinoacetic acid

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;2-anilinoacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;2-phenylazanylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;2-anilinoacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO2.C2H5NO2/c10-8(11)6-9-7-4-2-1-3-5-7;3-1-2(4)5/h1-5,9H,6H2,(H,10,11);1,3H2,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
QDOJZVKKQIMHQP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
226.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
226.23

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NCC(=O)O.C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$