71300622
  -OEChem-04232402092D

 31 28  0     1  0  0  0  0  0999 V2000
    7.7331   -0.0950    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.2150    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
  7 18  2  0  0  0  0
  8 19  1  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  CHG  3   1   2   6  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71300622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;(3R)-3-amino-4-hydroxy-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;(3R)-3-amino-4-hydroxy-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;(3<I>R</I>)-3-amino-4-hydroxy-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME>
calcium;(3R)-3-amino-4-hydroxy-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(3R)-3-amino-4-hydroxy-4-keto-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C4H7NO4.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m11./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VAFAEQCKZBKRLZ-JCWNAWFTSA-L

> <PUBCHEM_EXACT_MASS>
304.0219562

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12CaN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
304.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](C(=O)O)N)C(=O)[O-].C([C@H](C(=O)O)N)C(=O)[O-].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.0219562

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  10  5
13  11  6

$$$$