443753
 OpenBabel05082101102D

 63 60  0  0  1  0  0  0  0  0999 V2000
   11.1972   -0.4050    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.0950    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
   19.8574   -0.4050    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
   16.3933   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0950    0.0000 O   0  5  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
   12.0632    0.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.0950    0.0000 N   0  0  0  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
   18.1254   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2594    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6254    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6254   -1.2710    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
   16.3933   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.0950    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
   12.9292   -0.4050    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
   16.7224    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1623    0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9354    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0885    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0885   -0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3154   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623   -1.5810    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
   17.7963    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
   15.5273    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 18  1  0  0  0  0
  4 54  1  0  0  0  0
  5 19  1  0  0  0  0
  5 55  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  1  0  0  0  0
 11 31  2  0  0  0  0
 12 24  1  0  0  0  0
 12 26  1  0  0  0  0
 12 52  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 53  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16  2  1  0  0  0  0
 16 24  1  0  0  0  0
 16 32  1  6  0  0  0
 17  3  1  0  0  0  0
 17 25  1  0  0  0  0
 17 33  1  1  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  CHG  3   1   2   8  -1  10  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
443753

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADhThgAYCCALAAgAIAAGQGAIAAAAAAAAAAIFIAAACEBgAgAAEQAAHFgCQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;3-[[(2<I>R</I>)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

>  <PUBCHEM_IUPAC_NAME>
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
FAPWYRCQGJNNSJ-UBKPKTQASA-L

>  <PUBCHEM_EXACT_MASS>
476.168286

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32CaN2O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
476.5

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

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

>  <PUBCHEM_CACTVS_TPSA>
219

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.168286

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <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>
16  2  5
17  3  6

$$$$
