[ { "identifier": { "cas": "67-56-1", "name": "methanol", "iupac_name": "methanol", "smiles": "CO", "inchi": "InChI=1/CH4O/c1-2/h2H,1H3", "formula": "CH4O" }, "segments": [ "CH3", "OH" ] }, { "identifier": { "cas": "64-17-5", "name": "ethanol", "iupac_name": "ethanol", "smiles": "CCO", "inchi": "InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3", "formula": "C2H6O" }, "segments": [ "CH3", "CH2", "OH" ] }, { "identifier": { "cas": "71-23-8", "name": "1-propanol", "iupac_name": "propan-1-ol", "smiles": "CCCO", "inchi": "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", "formula": "C3H8O" }, "segments": [ "CH3", "CH2", "CH2", "OH" ] }, { "identifier": { "cas": "71-36-3", "name": "1-butanol", "iupac_name": "butan-1-ol", "smiles": "CCCCO", "inchi": "InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", "formula": "C4H10O" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "OH" ] }, { "identifier": { "cas": "71-41-0", "name": "1-pentanol", "iupac_name": "pentan-1-ol", "smiles": "CCCCCO", "inchi": "InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3", "formula": "C5H12O" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "OH" ] }, { "identifier": { "cas": "111-27-3", "name": "1-hexanol", "iupac_name": "hexan-1-ol", "smiles": "CCCCCCO", "inchi": "InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", "formula": "C6H14O" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "OH" ] }, { "identifier": { "cas": "111-70-6", "name": "1-heptanol", "iupac_name": "heptan-1-ol", "smiles": "CCCCCCCO", "inchi": "InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3", "formula": "C7H16O" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "OH" ] }, { "identifier": { "cas": "111-87-5", "name": "1-octanol", "iupac_name": "octan-1-ol", "smiles": "CCCCCCCCO", "inchi": "InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "formula": "C8H18O" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "OH" ] }, { "identifier": { "cas": "143-08-8", "name": "1-nonanol", "iupac_name": "nonan-1-ol", "smiles": "CCCCCCCCCO", "inchi": "InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", "formula": "C9H20O" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "OH" ] }, { "identifier": { "cas": "67-63-0", "name": "2-propanol", "iupac_name": "propan-2-ol", "smiles": "CC(C)O", "inchi": "InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3", "formula": "C3H8O" }, "segments": [ "CH3", ">CH", "OH", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ] }, { "identifier": { "cas": "75-85-4", "name": "2-methyl-2-butanol", "iupac_name": "2-methylbutan-2-ol", "smiles": "CCC(C)(C)O", "inchi": "InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3", "formula": "C5H12O" }, "segments": [ "CH3", "CH2", ">C<", "CH3", "CH3", "OH" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ], [ 2, 5 ] ] }, { "identifier": { "cas": "74-89-5", "name": "methylamine", "iupac_name": "methanamine", "smiles": "CN", "inchi": "InChI=1/CH5N/c1-2/h2H2,1H3", "formula": "CH5N" }, "segments": [ "CH3", "NH2" ] }, { "identifier": { "cas": "75-04-7", "name": "ethylamine", "iupac_name": "ethanamine", "smiles": "CCN", "inchi": "InChI=1/C2H7N/c1-2-3/h2-3H2,1H3", "formula": "C2H7N" }, "segments": [ "CH3", "CH2", "NH2" ] }, { "identifier": { "cas": "107-10-8", "name": "1-propylamine", "iupac_name": "propan-1-amine", "smiles": "CCCN", "inchi": "InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3", "formula": "C3H9N" }, "segments": [ "CH3", "CH2", "CH2", "NH2" ] }, { "identifier": { "cas": "75-31-0", "name": "2-propylamine", "iupac_name": "propan-2-amine", "smiles": "CC(C)N", "inchi": "InChI=1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3", "formula": "C3H9N" }, "segments": [ "CH3", ">CH", "CH3", "NH2" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ] }, { "identifier": { "cas": "62-53-3", "name": "aniline", "iupac_name": "aniline", "smiles": "Nc1ccccc1", "inchi": "InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2", "formula": "C6H7N" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "NH2" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 0, 5 ], [ 5, 6 ] ] }, { "identifier": { "cas": "64-19-7", "name": "acetic acid", "iupac_name": "acetic acid", "smiles": "CC(O)=O", "inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H", "formula": "C2H4O2" }, "segments": [ "HCOO", "CH3" ] }, { "identifier": { "cas": "74-84-0", "name": "ethane", "iupac_name": "ethane", "smiles": "CC", "inchi": "InChI=1/C2H6/c1-2/h1-2H3", "formula": "C2H6" }, "segments": [ "CH3", "CH3" ] }, { "identifier": { "cas": "74-98-6", "name": "propane", "iupac_name": "propane", "smiles": "CCC", "inchi": "InChI=1/C3H8/c1-3-2/h3H2,1-2H3", "formula": "C3H8" }, "segments": [ "CH3", "CH2", "CH3" ] }, { "identifier": { "cas": "106-97-8", "name": "butane", "iupac_name": "butane", "smiles": "CCCC", "inchi": "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3", "formula": "C4H10" }, "segments": [ "CH3", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "109-66-0", "name": "pentane", "iupac_name": "pentane", "smiles": "CCCCC", "inchi": "InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3", "formula": "C5H12" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "110-54-3", "name": "hexane", "iupac_name": "hexane", "smiles": "CCCCCC", "inchi": "InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3", "formula": "C6H14" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "142-82-5", "name": "heptane", "iupac_name": "heptane", "smiles": "CCCCCCC", "inchi": "InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3", "formula": "C7H16" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "111-65-9", "name": "octane", "iupac_name": "octane", "smiles": "CCCCCCCC", "inchi": "InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3", "formula": "C8H18" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "111-84-2", "name": "nonane", "iupac_name": "nonane", "smiles": "CCCCCCCCC", "inchi": "InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3", "formula": "C9H20" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "124-18-5", "name": "decane", "iupac_name": "decane", "smiles": "CCCCCCCCCC", "inchi": "InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3", "formula": "C10H22" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "1120-21-4", "name": "undecane", "iupac_name": "undecane", "smiles": "CCCCCCCCCCC", "inchi": "InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3", "formula": "C11H24" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "112-40-3", "name": "dodecane", "iupac_name": "dodecane", "smiles": "CCCCCCCCCCCC", "inchi": "InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3", "formula": "C12H26" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "629-50-5", "name": "tridecane", "iupac_name": "tridecane", "smiles": "CCCCCCCCCCCCC", "inchi": "InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3", "formula": "C13H28" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "629-59-4", "name": "tetradecane", "iupac_name": "tetradecane", "smiles": "CCCCCCCCCCCCCC", "inchi": "InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3", "formula": "C14H30" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "629-62-9", "name": "pentadecane", "iupac_name": "pentadecane", "smiles": "CCCCCCCCCCCCCCC", "inchi": "InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3", "formula": "C15H32" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "544-76-3", "name": "hexadecane", "iupac_name": "hexadecane", "smiles": "CCCCCCCCCCCCCCCC", "inchi": "InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "formula": "C16H34" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "629-78-7", "name": "heptadecane", "iupac_name": "heptadecane", "smiles": "CCCCCCCCCCCCCCCCC", "inchi": "InChI=1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3", "formula": "C17H36" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "593-45-3", "name": "octadecane", "iupac_name": "octadecane", "smiles": "CCCCCCCCCCCCCCCCCC", "inchi": "InChI=1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3", "formula": "C18H38" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "629-92-5", "name": "nonadecane", "iupac_name": "nonadecane", "smiles": "CCCCCCCCCCCCCCCCCCC", "inchi": "InChI=1/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3", "formula": "C19H40" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "112-95-8", "name": "eicosane", "iupac_name": "icosane", "smiles": "CCCCCCCCCCCCCCCCCCCC", "inchi": "InChI=1/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3", "formula": "C20H42" }, "segments": [ "CH3", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "75-28-5", "name": "isobutane", "iupac_name": "2-methylpropane", "smiles": "CC(C)C", "inchi": "InChI=1/C4H10/c1-4(2)3/h4H,1-3H3", "formula": "C4H10" }, "segments": [ ">CH", "CH3", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ] ] }, { "identifier": { "cas": "78-78-4", "name": "isopentane", "iupac_name": "2-methylbutane", "smiles": "CCC(C)C", "inchi": "InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3", "formula": "C5H12" }, "segments": [ "CH3", ">CH", "CH2", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 1, 4 ] ] }, { "identifier": { "cas": "463-82-1", "name": "neopentane", "iupac_name": "2,2-dimethylpropane", "smiles": "CC(C)(C)C", "inchi": "InChI=1/C5H12/c1-5(2,3)4/h1-4H3", "formula": "C5H12" }, "segments": [ ">C<", "CH3", "CH3", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 0, 4 ] ] }, { "identifier": { "cas": "107-83-5", "name": "2-methylpentane", "iupac_name": "2-methylpentane", "smiles": "CCCC(C)C", "inchi": "InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3", "formula": "C6H14" }, "segments": [ "CH3", ">CH", "CH2", "CH2", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 1, 5 ] ] }, { "identifier": { "cas": "75-83-2", "name": "2,2-dimethylbutane", "iupac_name": "2,2-dimethylbutane", "smiles": "CCC(C)(C)C", "inchi": "InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3", "formula": "C6H14" }, "segments": [ "CH3", ">C<", "CH2", "CH3", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 1, 4 ], [ 1, 5 ] ] }, { "identifier": { "cas": "79-29-8", "name": "2,3-dimethylbutane", "iupac_name": "2,3-dimethylbutane", "smiles": "CC(C)C(C)C", "inchi": "InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3", "formula": "C6H14" }, "segments": [ "CH3", ">CH", ">CH", "CH3", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 1, 4 ], [ 2, 5 ] ] }, { "identifier": { "cas": "96-14-0", "name": "3-methylpentane", "iupac_name": "3-methylpentane", "smiles": "CCC(C)CC", "inchi": "InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3", "formula": "C6H14" }, "segments": [ "CH3", "CH2", ">CH", "CH2", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 2, 5 ] ] }, { "identifier": { "cas": "591-76-4", "name": "2-methylhexane", "iupac_name": "2-methylhexane", "smiles": "CCCCC(C)C", "inchi": "InChI=1/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3", "formula": "C7H16" }, "segments": [ "CH3", ">CH", "CH2", "CH2", "CH2", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 1, 6 ] ] }, { "identifier": { "cas": "287-92-3", "name": "cyclopentane", "iupac_name": "cyclopentane", "smiles": "C1CCCC1", "inchi": "InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2", "formula": "C5H10" }, "segments": [ "CH2_pent", "CH2_pent", "CH2_pent", "CH2_pent", "CH2_pent" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 0 ] ] }, { "identifier": { "cas": "110-82-7", "name": "cyclohexane", "iupac_name": "cyclohexane", "smiles": "C1CCCCC1", "inchi": "InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2", "formula": "C6H12" }, "segments": [ "CH2_hex", "CH2_hex", "CH2_hex", "CH2_hex", "CH2_hex", "CH2_hex" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ] ] }, { "identifier": { "cas": "96-37-7", "name": "methylcyclopentane", "iupac_name": "methylcyclopentane", "smiles": "CC1CCCC1", "inchi": "InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3", "formula": "C6H12" }, "segments": [ "CH2_pent", "CH2_pent", "CH2_pent", "CH2_pent", "CH_pent", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 0 ], [ 4, 5 ] ] }, { "identifier": { "cas": "108-87-2", "name": "methylcyclohexane", "iupac_name": "methylcyclohexane", "smiles": "CC1CCCCC1", "inchi": "InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3", "formula": "C7H14" }, "segments": [ "CH2_hex", "CH2_hex", "CH2_hex", "CH2_hex", "CH2_hex", "CH_hex", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 5, 6 ] ] }, { "identifier": { "cas": "1640-89-7", "name": "ethylcyclopentane", "iupac_name": "ethylcyclopentane", "smiles": "CCC1CCCC1", "inchi": "InChI=1/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3", "formula": "C7H14" }, "segments": [ "CH2_pent", "CH2_pent", "CH2_pent", "CH2_pent", "CH_pent", "CH2", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 0 ], [ 4, 5 ], [ 5, 6 ] ] }, { "identifier": { "cas": "1678-91-7", "name": "ethylcyclohexane", "iupac_name": "ethylcyclohexane", "smiles": "CCC1CCCCC1", "inchi": "InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3", "formula": "C8H16" }, "segments": [ "CH2_hex", "CH2_hex", "CH2_hex", "CH2_hex", "CH2_hex", "CH_hex", "CH2", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 5, 6 ], [ 6, 7 ] ] }, { "identifier": { "cas": "74-85-1", "name": "ethylene", "iupac_name": "ethene", "smiles": "C=C", "inchi": "InChI=1/C2H4/c1-2/h1-2H2", "formula": "C2H4" }, "segments": [ "=CH2", "=CH2" ] }, { "identifier": { "cas": "115-07-1", "name": "propylene", "iupac_name": "prop-1-ene", "smiles": "CC=C", "inchi": "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3", "formula": "C3H6" }, "segments": [ "=CH2", "=CH", "CH3" ] }, { "identifier": { "cas": "106-98-9", "name": "1-butene", "iupac_name": "but-1-ene", "smiles": "CCC=C", "inchi": "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3", "formula": "C4H8" }, "segments": [ "=CH2", "=CH", "CH2", "CH3" ] }, { "identifier": { "cas": "109-67-1", "name": "1-pentene", "iupac_name": "pent-1-ene", "smiles": "CCCC=C", "inchi": "InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3", "formula": "C5H10" }, "segments": [ "=CH2", "=CH", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "592-41-6", "name": "1-hexene", "iupac_name": "hex-1-ene", "smiles": "CCCCC=C", "inchi": "InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3", "formula": "C6H12" }, "segments": [ "=CH2", "=CH", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "111-66-0", "name": "1-octene", "iupac_name": "oct-1-ene", "smiles": "CCCCCCC=C", "inchi": "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3", "formula": "C8H16" }, "segments": [ "=CH2", "=CH", "CH2", "CH2", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "142-29-0", "name": "cyclopentene", "iupac_name": "cyclopentene", "smiles": "C1CC=CC1", "inchi": "InChI=1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2", "formula": "C5H8" }, "segments": [ "CH2_pent", "CH2_pent", "CH2_pent", "CH_pent", "CH_pent" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 0 ] ] }, { "identifier": { "cas": "71-43-2", "name": "benzene", "iupac_name": "benzene", "smiles": "c1ccccc1", "inchi": "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H", "formula": "C6H6" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ] ] }, { "identifier": { "cas": "108-88-3", "name": "toluene", "iupac_name": "methylbenzene", "smiles": "Cc1ccccc1", "inchi": "InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", "formula": "C7H8" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 5, 6 ] ] }, { "identifier": { "cas": "100-41-4", "name": "ethylbenzene", "iupac_name": "ethylbenzene", "smiles": "CCc1ccccc1", "inchi": "InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3", "formula": "C8H10" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "CH2", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 5, 6 ], [ 6, 7 ] ] }, { "identifier": { "cas": "108-38-3", "name": "m-xylene", "iupac_name": "1,3-xylene", "smiles": "CC1=CC(=CC=C1)C", "inchi": "InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3", "formula": "C8H10" }, "segments": [ "CH_arom", "C_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 1, 6 ], [ 5, 7 ] ] }, { "identifier": { "cas": "95-47-6", "name": "o-xylene", "iupac_name": "1,2-xylene", "smiles": "CC1=CC=CC=C1C", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3", "formula": "C8H10" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "C_arom", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 4, 6 ], [ 5, 7 ] ] }, { "identifier": { "cas": "106-42-3", "name": "p-xylene", "iupac_name": "1,4-xylene", "smiles": "CC1=CC=C(C=C1)C", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3", "formula": "C8H10" }, "segments": [ "C_arom", "CH_arom", "CH_arom", "C_arom", "CH_arom", "CH_arom", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 0, 6 ], [ 3, 7 ] ] }, { "identifier": { "cas": "103-65-1", "name": "n-propylbenzene", "iupac_name": "propylbenzene", "smiles": "CCCc1ccccc1", "inchi": "InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3", "formula": "C9H12" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "CH2", "CH2", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 5, 6 ], [ 6, 7 ], [ 7, 8 ] ] }, { "identifier": { "cas": "119-64-2", "name": "tetralin", "iupac_name": "1,2,3,4-tetrahydronaphthalene", "smiles": "C1CCc2ccccc2C1", "inchi": "InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2", "formula": "C10H12" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "C_arom", "CH2_hex", "CH2_hex", "CH2_hex", "CH2_hex" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 5, 6 ], [ 6, 7 ], [ 7, 8 ], [ 8, 9 ], [ 9, 4 ] ] }, { "identifier": { "cas": "104-51-8", "name": "n-butylbenzene", "iupac_name": "butylbenzene", "smiles": "CCCCc1ccccc1", "inchi": "InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3", "formula": "C10H14" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "CH2", "CH2", "CH2", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 5, 6 ], [ 6, 7 ], [ 7, 8 ], [ 8, 9 ] ] }, { "identifier": { "cas": "92-52-4", "name": "biphenyl", "iupac_name": "phenylbenzene", "smiles": "c1ccc(cc1)c2ccccc2", "inchi": "InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H", "formula": "C12H10" }, "segments": [ "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom", "C_arom", "C_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom", "CH_arom" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 4, 5 ], [ 5, 0 ], [ 5, 6 ], [ 6, 7 ], [ 7, 8 ], [ 8, 9 ], [ 9, 10 ], [ 10, 11 ], [ 11, 6 ] ] }, { "identifier": { "cas": "115-10-6", "name": "dimethyl ether", "iupac_name": "methoxymethane", "smiles": "COC", "inchi": "InChI=1/C2H6O/c1-3-2/h1-2H3", "formula": "C2H6O" }, "segments": [ "CH3", "OCH3" ] }, { "identifier": { "cas": "60-29-7", "name": "diethyl ether", "iupac_name": "ethoxyethane", "smiles": "CCOCC", "inchi": "InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", "formula": "C4H10O" }, "segments": [ "CH3", "OCH2", "CH2", "CH3" ] }, { "identifier": { "cas": "557-17-5", "name": "methyl n-propyl ether", "iupac_name": "1-methoxypropane", "smiles": "CCCOC", "inchi": "InChI=1/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3", "formula": "C4H10O" }, "segments": [ "OCH3", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "107-31-3", "name": "methyl methanoate", "iupac_name": "methyl formate", "smiles": "COC=O", "inchi": "InChI=1/C2H4O2/c1-4-2-3/h2H,1H3", "formula": "C2H4O2" }, "segments": [ "HCOO", "CH3" ] }, { "identifier": { "cas": "109-94-4", "name": "ethyl methanoate", "iupac_name": "ethyl formate", "smiles": "CCOC=O", "inchi": "InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3", "formula": "C3H6O2" }, "segments": [ "HCOO", "CH2", "CH3" ] }, { "identifier": { "cas": "110-74-7", "name": "propyl methanoate", "iupac_name": "propyl formate", "smiles": "CCCOC=O", "inchi": "InChI=1/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3", "formula": "C4H8O2" }, "segments": [ "HCOO", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "141-78-6", "name": "ethyl ethanoate", "iupac_name": "ethyl acetate", "smiles": "CCOC(C)=O", "inchi": "InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", "formula": "C4H8O2" }, "segments": [ "CH3", "COO", "CH2", "CH3" ] }, { "identifier": { "cas": "109-60-4", "name": "propyl ethanoate", "iupac_name": "propyl acetate", "smiles": "CCCOC(C)=O", "inchi": "InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3", "formula": "C5H10O2" }, "segments": [ "CH3", "COO", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "123-86-4", "name": "n-butyl ethanoate", "iupac_name": "butyl acetate", "smiles": "CCCCOC(C)=O", "inchi": "InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3", "formula": "C6H12O2" }, "segments": [ "CH3", "COO", "CH2", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "108-21-4", "name": "isopropyl ethanoate", "iupac_name": "isopropyl acetate", "smiles": "CC(C)OC(C)=O", "inchi": "InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3", "formula": "C5H10O2" }, "segments": [ "CH3", "CH2", "COO", "CH3", "CH3" ], "bonds": [ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 1, 4 ] ] }, { "identifier": { "cas": "554-12-1", "name": "methyl propanoate", "iupac_name": "methyl propanoate", "smiles": "CCC(=O)OC", "inchi": "InChI=1/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3", "formula": "C4H8O2" }, "segments": [ "CH3", "CH2", "COO", "CH3" ] }, { "identifier": { "cas": "105-37-3", "name": "ethyl propanoate", "iupac_name": "ethyl propanoate", "smiles": "CCOC(=O)CC", "inchi": "InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3", "formula": "C5H10O2" }, "segments": [ "CH3", "CH2", "COO", "CH2", "CH3" ] }, { "identifier": { "cas": "106-36-5", "name": "propyl propanoate", "iupac_name": "propyl propanoate", "smiles": "CCCOC(=O)CC", "inchi": "InChI=1/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3", "formula": "C6H12O2" }, "segments": [ "CH3", "CH2", "COO", "CH2", "CH2", "CH3" ] }, { "identifier": { "cas": "623-42-7", "name": "methyl butanoate", "iupac_name": "methyl butanoate", "smiles": "CCCC(=O)OC", "inchi": "InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3", "formula": "C5H10O2" }, "segments": [ "CH3", "CH2", "CH2", "COO", "CH3" ] }, { "identifier": { "cas": "67-64-1", "name": "acetone", "iupac_name": "propan-2-one", "smiles": "CC(C)=O", "inchi": "InChI=1/C3H6O/c1-3(2)4/h1-2H3", "formula": "C3H6O" }, "segments": [ "CH3", ">C=O", "CH3" ] }, { "identifier": { "cas": "78-93-3", "name": "butanone", "iupac_name": "butan-2-one", "smiles": "CCC(C)=O", "inchi": "InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3", "formula": "C4H8O" }, "segments": [ "CH3", ">C=O", "CH2", "CH3" ] }, { "identifier": { "cas": "107-87-9", "name": "2-pentanone", "iupac_name": "pentan-2-one", "smiles": "CCCC(C)=O", "inchi": "InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3", "formula": "C5H10O" }, "segments": [ "CH3", "CH2", "CH2", ">C=O", "CH3" ] }, { "identifier": { "cas": "96-22-0", "name": "3-pentanone", "iupac_name": "pentan-3-one", "smiles": "CCC(=O)CC", "inchi": "InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3", "formula": "C5H10O" }, "segments": [ "CH3", "CH2", ">C=O", "CH2", "CH3" ] }, { "identifier": { "cas": "123-38-6", "name": "propanal", "iupac_name": "propanal", "smiles": "CCC=O", "inchi": "InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3", "formula": "C3H6O" }, "segments": [ "CH3", "CH2", "CH=O" ] }, { "identifier": { "cas": "123-72-8", "name": "butanal", "iupac_name": "butanal", "smiles": "CCCC=O", "inchi": "InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3", "formula": "C4H8O" }, "segments": [ "CH3", "CH2", "CH2", "CH=O" ] }, { "identifier": { "cas": "540-67-0", "name": "methyl ethyl ether", "iupac_name": "methoxyethane", "smiles": "CCOC", "inchi": "InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3", "formula": "C3H8O" }, "segments": [ "CH3", "CH2", "OCH3" ] } ]