56841881
 OpenBabel05082101102D

 37 34  0  0  1  0  0  0  0  0999 V2000
    6.3301    1.5600    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 10  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  6  0  0  0
 15 11  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  1  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  3   1   2   4  -1   6  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
56841881

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;(2S)-2-amino-5-hydroxy-5-oxo-pentanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;(2S)-2-amino-5-hydroxy-5-oxopentanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;(2<I>S</I>)-2-amino-5-hydroxy-5-oxopentanoate

>  <PUBCHEM_IUPAC_NAME>
calcium;(2S)-2-amino-5-hydroxy-5-oxopentanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(2S)-2-amino-5-hydroxy-5-keto-valerate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C5H9NO4.Ca/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+2/p-2/t2*3-;/m00./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
UMVAYAXXQSFULN-QHTZZOMLSA-L

>  <PUBCHEM_EXACT_MASS>
332.053256

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16CaN2O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
332.32

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

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

>  <PUBCHEM_CACTVS_TPSA>
207

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.053256

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
14  10  5
15  11  6

$$$$
