24711
 OpenBabel05082101102D

 57 57  0  0  1  0  0  0  0  0999 V2000
    4.5981    5.2990    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8301   -5.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -3.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    4.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    5.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  2  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 32  1  0  0  0  0
  6 25  1  0  0  0  0
  6 51  1  0  0  0  0
 10 29  1  0  0  0  0
 10 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 25  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  CHG  3   1   2   7  -1  11  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24711

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
732

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PABgAAgAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQACAAADBSk2AKyBoAABgKAAiBCAHBCCAAgIAAIiAAGiIgNJiKGMRqCeCOkwBELuAfA4LwOIAABAAAIQABAAAIAABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;3-(2-hydroxy-3-methoxy-phenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]-1-propanesulfonate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

>  <PUBCHEM_IUPAC_NAME>
calcium;3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;3-(3-methoxy-2-oxidanyl-phenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;3-(2-hydroxy-3-methoxy-phenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
RYAGRZNBULDMBW-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
528.04368

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H24CaO10S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
528.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
179

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.04368

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
14  15  3
17  25  8
17  28  8
19  23  8
19  26  8
20  22  8
20  27  8
22  23  8
25  29  8
26  27  8
28  30  8
29  31  8
30  31  8

$$$$
