Created
June 13, 2012 14:36
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{ | |
"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 | |
} | |
} |
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{"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 | |
} |
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{ | |
"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" | |
] | |
} |
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