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          "smiles": "C1CCC(CC1)NS(=O)(=O)O",
          "formula": "C6H13NO3S",
          "atropisomerism": "No",
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      "version": "19",
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        "molfile": "\n  Marvin  01132103222D          \n\n 25 22  0  0  0  0            999 V2000\n    4.0692   -2.2997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3412   -1.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6665   -1.7247    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    3.5652   -2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6814   -2.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6058   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9077   -1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6058   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1797   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8666   -3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1797   -3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9587   -1.0304    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    7.1976   -2.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0692   -2.2997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3412   -1.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6665   -1.7247    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    3.5652   -2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6814   -2.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6058   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9077   -1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6058   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1797   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8666   -3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1797   -3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1976   -2.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  5  1  2  0  0  0  0\n  6  2  1  0  0  0  0\n  7  6  1  0  0  0  0\n  8  6  1  0  0  0  0\n  9  7  1  0  0  0  0\n 10  8  1  0  0  0  0\n 11  9  1  0  0  0  0\n 10 11  1  0  0  0  0\n  2  1  1  0  0  0  0\n  3  1  1  0  0  0  0\n  4  1  2  0  0  0  0\n 18 14  2  0  0  0  0\n 15 14  1  0  0  0  0\n 16 14  1  0  0  0  0\n 17 14  2  0  0  0  0\n 19 15  1  0  0  0  0\n 20 19  1  0  0  0  0\n 21 19  1  0  0  0  0\n 22 20  1  0  0  0  0\n 23 21  1  0  0  0  0\n 24 22  1  0  0  0  0\n 23 24  1  0  0  0  0\nM  CHG  3   3  -1  12   2  16  -1\nM  STY  2   1 MUL   2 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  14  15  16  17\nM  SAL   1  7  18  19  20  21  22  23  24\nM  SPA   1 11   1   2   3   4   5   6   7   8   9  10  11\nM  SDI   1  4    0.7597   -3.9366    0.7597   -1.3047\nM  SDI   1  4    5.1014   -1.3047    5.1014   -3.9366\nM  SMT   1 2\nM  SCN  1   2 HT \nM  SAL   2  2  13  25\nM  SPA   2  1  13\nM  SDI   2  4    6.7776   -3.3991    6.7776   -2.5591\nM  SDI   2  4    7.6176   -2.5591    7.6176   -3.3991\nM  SMT   2 2\nM  END",
        "smiles": "C1CCC(CC1)NS(=O)(=O)[O-].C1CCC(CC1)NS(=O)(=O)[O-].[Ca+2].O.O",
        "formula": "2C6H12NO3S.Ca.2H2O",
        "atropisomerism": "No",
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        "stereochemistry": "ACHIRAL",
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        "molecular_weight": "432.57",
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}