ethane.json

{
  "Chemical JSON": 0,
  "name": "ethane",
  "inchi": "1/C2H6/c1-2/h1-2H3",
  "formula": {
    "concise": "C 2 H 6"
  },
  "atoms": {
    "elements": {
      "number": [  1,   6,   1,   1,   6,   1,   1,   1 ]
    },
    "coords": {
      "3d": [  1.185080, -0.003838,  0.987524,
               0.751621, -0.022441, -0.020839,
               1.166929,  0.833015, -0.569312,
               1.115519, -0.932892, -0.514525,
              -0.751587,  0.022496,  0.020891,
              -1.166882, -0.833372,  0.568699,
              -1.115691,  0.932608,  0.515082,
              -1.184988,  0.004424, -0.987522 ]
    }
  },
  "bonds": {
    "connections": {
      "index": [ 0, 1,
                 1, 2,
                 1, 3,
                 1, 4,
                 4, 5,
                 4, 6,
                 4, 7 ]
    },
    "order": [ 1, 1, 1, 1, 1, 1, 1 ]
  },
  "properties": {
    "molecular weight": 30.0690,
    "melting point": -172,
    "boiling point": -88
  }
}

ethane2.json

{"ChEBI ID": "CHEBI:42266",
 "ChEBI Name": "ethane",
 "Formulae": "C2H6",
 "InChI": "InChI=1S/C2H6/c1-2/h1-2H3",
 "InChIKey": "InChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N",
 "Molfile": "\n\n  Marvin  06270612352D          \n\n  2  1  0  0  0  0            999 V2000\n   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0  0  0  0\nM  END",
 "PubChem Database Links": ["26697260"],
 "SABIO-RK Database Links": ["7105"],
 "SMILES": "CC",
 "Secondary ChEBI ID": ["CHEBI:23975", "CHEBI:42260"],
 "Star": 3
}

ethane3.json

{
 "smiles": "CC", 
 "inchikey": "InChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N", 
 "chemical json": 0, 
 "star": 3, 
 "bonds": {
  "connections": [
   1, 
   0, 
   0, 
   2, 
   0, 
   3, 
   0, 
   4, 
   1, 
   5, 
   1, 
   6, 
   1, 
   7
  ], 
  "order": [
   1, 
   1, 
   1, 
   1, 
   1, 
   1, 
   1
  ]
 }, 
 "secondary chebi id": [
  "CHEBI:23975", 
  "CHEBI:42260"
 ], 
 "atoms": {
  "elements": [
   6, 
   6, 
   1, 
   1, 
   1, 
   1, 
   1, 
   1
  ], 
  "coords": {
   "3d": [
    -0.4125, 
    0, 
    0, 
    0.4125, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0, 
    0
   ]
  }
 }, 
 "pubchem database links": [
  "26697260"
 ], 
 "chebi name": "ethane", 
 "formulae": "C2H6", 
 "inchi": "InChI=1S/C2H6/c1-2/h1-2H3", 
 "chebi id": "CHEBI:42266", 
 "sabio-rk database links": [
  "7105"
 ]
}