60145890
  -OEChem-05132421102D

 33 30  0     1  0  0  0  0  0999 V2000
    7.7331    0.4050    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 12 10  1  1  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 13 11  1  6  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60145890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminobutanedioic acid;zinc

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminobutanedioic acid;zinc

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-aminobutanedioic acid;zinc

> <PUBCHEM_IUPAC_NAME>
(2S)-2-aminobutanedioic acid;zinc

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylbutanedioic acid;zinc

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminosuccinic acid;zinc

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C4H7NO4.Zn/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/t2*2-;/m00./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JDRWONLFZCDJKL-CEOVSRFSSA-N

> <PUBCHEM_EXACT_MASS>
330.004157

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N2O8Zn

> <PUBCHEM_MOLECULAR_WEIGHT>
331.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O.[Zn]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O.[Zn]

> <PUBCHEM_CACTVS_TPSA>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.004157

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  10  5
13  11  6

$$$$