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materials.smi-ted-nvidia-FlagOS / models /str_bamba /data /formulation /specific_capacity /train.csv
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Unnamed: 0,FORMULATION,Specific Capacity,FORMULATION_CANONICAL_SMILES,FORMULATION_MOLECULAR_FORMULA,FORMULATION_IUPAC_NAME,FORMULATION_INCHI,FORMULATION_SELFIES
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30,<formulation_start>COCCC#N<sep>47.0<sep>COCCOC<sep>41.0<sep>C(COCCOCCC#N)C#N<sep>10.0<sep>[Li+].[N+](=O)([O-])[O-]<sep>2.0<formulation_end>,74.05938,<formulation_start><smiles>COCCC#N<sep>47.0<sep><smiles>COCCOC<sep>41.0<sep><smiles>N#CCCOCCOCCC#N<sep>10.0<sep><smiles>O=[N+]([O-])[O-].[Li+]<sep>2.0<formulation_end>,<formulation_start><formula>C4H7NO<sep>47.0<sep><formula>C4H10O2<sep>41.0<sep><formula>C8H12N2O2<sep>10.0<sep><formula>LiNO3<sep>2.0<formulation_end>,"<formulation_start><iupac>3-methoxypropanenitrile<sep>47.0<sep><iupac>1,2-dimethoxyethane<sep>41.0<sep><iupac>3-[2-(2-cyanoethoxy)ethoxy]propanenitrile<sep>10.0<sep><iupac>lithium;nitrate<sep>2.0<formulation_end>","<formulation_start><inchi>InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3<sep>47.0<sep><inchi>InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3<sep>41.0<sep><inchi>InChI=1S/C8H12N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2<sep>10.0<sep><inchi>InChI=1S/Li.NO3/c;2-1(3)4/q+1;-1<sep>2.0<formulation_end>",<formulation_start><selfies>[C][O][C][C][C][#N]<sep>47.0<sep><selfies>[C][O][C][C][O][C]<sep>41.0<sep><selfies>[N][#C][C][C][O][C][C][O][C][C][C][#N]<sep>10.0<sep><selfies>[O][=N+1][Branch1][C][O-1][O-1].[Li+1]<sep>2.0<formulation_end>
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105,<formulation_start>COCCOCCOCCOCCOC<sep>30.41<sep>CCC(O)C<sep>54.16<sep>[Li]N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F<sep>6.97<sep>[Li+].O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2<sep>5.55<sep>[Li+].[N+](=O)([O-])[O-]<sep>2.91<formulation_end>,0,<formulation_start><smiles>COCCOCCOCCOCCOC<sep>30.41<sep><smiles>CCC(C)O<sep>54.16<sep><smiles>[Li]N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F<sep>6.97<sep><smiles>O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2.[Li+]<sep>5.55<sep><smiles>O=[N+]([O-])[O-].[Li+]<sep>2.91<formulation_end>,<formulation_start><formula>C10H22O5<sep>30.41<sep><formula>C4H10O<sep>54.16<sep><formula>C2F6LiNO4S2<sep>6.97<sep><formula>C4BLiO8<sep>5.55<sep><formula>LiNO3<sep>2.91<formulation_end>,"<formulation_start><iupac>1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane<sep>30.41<sep><iupac>butan-2-ol<sep>54.16<sep><iupac>lithium;bis(trifluoromethylsulfonyl)azanide<sep>6.97<sep><iupac>lithium;1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-2,3,7,8-tetrone<sep>5.55<sep><iupac>lithium;nitrate<sep>2.91<formulation_end>","<formulation_start><inchi>InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3<sep>30.41<sep><inchi>InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3<sep>54.16<sep><inchi>InChI=1S/C2F6NO4S2.Li/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/q-1;+1<sep>6.97<sep><inchi>InChI=1S/C4BO8.Li/c6-1-2(7)11-5(10-1)12-3(8)4(9)13-5;/q-1;+1<sep>5.55<sep><inchi>InChI=1S/Li.NO3/c;2-1(3)4/q+1;-1<sep>2.91<formulation_end>",<formulation_start><selfies>[C][O][C][C][O][C][C][O][C][C][O][C][C][O][C]<sep>30.41<sep><selfies>[C][C][C][Branch1][C][C][O]<sep>54.16<sep><selfies>[Li][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F]<sep>6.97<sep><selfies>[O][=C][O][B-1][Branch1][=Branch1][O][C][Ring1][Branch1][=O][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][Ring1][#Branch2].[Li+1]<sep>5.55<sep><selfies>[O][=N+1][Branch1][C][O-1][O-1].[Li+1]<sep>2.91<formulation_end>
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