68869142
  -OEChem-04262418512D

 57 59  0     1  0  0  0  0  0999 V2000
    4.7494    0.0000    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    8.5194    3.5586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    3.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    7.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    7.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    7.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    7.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    3.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    5.1363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9338    4.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738    4.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6938    4.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7998    6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    5.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    5.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    6.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    5.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    4.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    4.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    4.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    4.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    4.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    4.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    3.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    3.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    7.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    3.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    2.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    3.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    7.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    7.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    4.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    6.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    5.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0528    8.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 28  1  0  0  0  0
 16  3  1  6  0  0  0
  3 43  1  0  0  0  0
 18  4  1  1  0  0  0
  4 44  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 51  1  0  0  0  0
  7 24  1  0  0  0  0
  7 52  1  0  0  0  0
  8 23  2  0  0  0  0
  9 31  1  0  0  0  0
  9 57  1  0  0  0  0
 10 32  2  0  0  0  0
 17 11  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 28  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  2  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 33  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68869142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAgAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgIQCAAADW7BmCQyBoNAAgCIAqFSEAKCAAAgJQAIiAHOCsgJJz6LkjKEcAAn4BEJmQf+/veugCABIAAZAADAQAZAADIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23ClN2O8.Ca/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);/t7-,8-,15-,21-,22-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGCNEZXUQUSMBG-MRFRVZCGSA-N

> <PUBCHEM_EXACT_MASS>
518.0768842

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23CaClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
519.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.[Ca]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.[Ca]

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.0768842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  11  6
13  35  6
14  36  6
22  26  8
22  28  8
26  31  8
28  33  8
16  3  6
31  34  8
33  34  8
18  4  5

$$$$