models/str_bamba/data/formulation/lce/valid.csv

Unnamed: 0,FORMULATION,LCE,compounds,FORMULATION_CANONICAL_SMILES,FORMULATION_MOLECULAR_FORMULA,FORMULATION_IUPAC_NAME,FORMULATION_INCHI,FORMULATION_SELFIES
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104,<formulation_start>C1C(OC(=O)O1)F<sep>69.56<sep>FS([N-]S(F)(=O)=O)(=O)=O.[Li+]<sep>30.44<formulation_end>,1.633,2,<formulation_start><smiles>O=C1OCC(F)O1<sep>69.56<sep><smiles>O=S(=O)(F)[N-]S(=O)(=O)F.[Li+]<sep>30.44<formulation_end>,<formulation_start><formula>C3H3FO3<sep>69.56<sep><formula>F2LiNO4S2<sep>30.44<formulation_end>,"<formulation_start><iupac>4-fluoro-1,3-dioxolan-2-one<sep>69.56<sep><iupac>lithium;bis(fluorosulfonyl)azanide<sep>30.44<formulation_end>","<formulation_start><inchi>InChI=1S/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2<sep>69.56<sep><inchi>InChI=1S/F2NO4S2.Li/c1-8(4,5)3-9(2,6)7;/q-1;+1<sep>30.44<formulation_end>",<formulation_start><selfies>[O][=C][O][C][C][Branch1][C][F][O][Ring1][=Branch1]<sep>69.56<sep><selfies>[O][=S][=Branch1][C][=O][Branch1][C][F][N-1][S][=Branch1][C][=O][=Branch1][C][=O][F].[Li+1]<sep>30.44<formulation_end>
12,<formulation_start>C1C(OC(=O)O1)F<sep>10.6<sep>C1COC(=O)O1<sep>52.17<sep>O=C(OCC)OCC<sep>28.72<sep>[Li+].F[P-](F)(F)(F)(F)F<sep>7.73<sep>[Rb+].[O-][N+]([O-])=O<sep>0.39<sep>O1CCOCCOCCOCCOCCOCC1<sep>0.39<formulation_end>,1.252,6,<formulation_start><smiles>O=C1OCC(F)O1<sep>10.6<sep><smiles>O=C1OCCO1<sep>52.17<sep><smiles>CCOC(=O)OCC<sep>28.72<sep><smiles>F[P-](F)(F)(F)(F)F.[Li+]<sep>7.73<sep><smiles>O=[N+]([O-])[O-].[Rb+]<sep>0.39<sep><smiles>C1COCCOCCOCCOCCOCCO1<sep>0.39<formulation_end>,<formulation_start><formula>C3H3FO3<sep>10.6<sep><formula>C3H4O3<sep>52.17<sep><formula>C5H10O3<sep>28.72<sep><formula>F6LiP<sep>7.73<sep><formula>NO3Rb<sep>0.39<sep><formula>C12H24O6<sep>0.39<formulation_end>,"<formulation_start><iupac>4-fluoro-1,3-dioxolan-2-one<sep>10.6<sep><iupac>1,3-dioxolan-2-one<sep>52.17<sep><iupac>diethyl carbonate<sep>28.72<sep><iupac>lithium;hexafluorophosphate<sep>7.73<sep><iupac>rubidium(1+);nitrate<sep>0.39<sep><iupac>1,4,7,10,13,16-hexaoxacyclooctadecane<sep>0.39<formulation_end>","<formulation_start><inchi>InChI=1S/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2<sep>10.6<sep><inchi>InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2<sep>52.17<sep><inchi>InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3<sep>28.72<sep><inchi>InChI=1S/F6P.Li/c1-7(2,3,4,5)6;/q-1;+1<sep>7.73<sep><inchi>InChI=1S/NO3.Rb/c2-1(3)4;/q-1;+1<sep>0.39<sep><inchi>InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2<sep>0.39<formulation_end>",<formulation_start><selfies>[O][=C][O][C][C][Branch1][C][F][O][Ring1][=Branch1]<sep>10.6<sep><selfies>[O][=C][O][C][C][O][Ring1][Branch1]<sep>52.17<sep><selfies>[C][C][O][C][=Branch1][C][=O][O][C][C]<sep>28.72<sep><selfies>[F][P-1][Branch1][C][F][Branch1][C][F][Branch1][C][F][Branch1][C][F][F].[Li+1]<sep>7.73<sep><selfies>[O][=N+1][Branch1][C][O-1][O-1].[Rb+1]<sep>0.39<sep><selfies>[C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][Ring2][Ring1][C]<sep>0.39<formulation_end>
76,<formulation_start>C1CCOC1<sep>92.49<sep>FS([N-]S(F)(=O)=O)(=O)=O.[Li+]<sep>7.51<formulation_end>,1.377,2,<formulation_start><smiles>C1CCOC1<sep>92.49<sep><smiles>O=S(=O)(F)[N-]S(=O)(=O)F.[Li+]<sep>7.51<formulation_end>,<formulation_start><formula>C4H8O<sep>92.49<sep><formula>F2LiNO4S2<sep>7.51<formulation_end>,<formulation_start><iupac>oxolane<sep>92.49<sep><iupac>lithium;bis(fluorosulfonyl)azanide<sep>7.51<formulation_end>,"<formulation_start><inchi>InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2<sep>92.49<sep><inchi>InChI=1S/F2NO4S2.Li/c1-8(4,5)3-9(2,6)7;/q-1;+1<sep>7.51<formulation_end>",<formulation_start><selfies>[C][C][C][O][C][Ring1][Branch1]<sep>92.49<sep><selfies>[O][=S][=Branch1][C][=O][Branch1][C][F][N-1][S][=Branch1][C][=O][=Branch1][C][=O][F].[Li+1]<sep>7.51<formulation_end>
31,<formulation_start>O=S1(=O)CCCC1<sep>35.95<sep>C(C(F)(F)F)OC(C(F)F)(F)F<sep>50.38<sep>[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F<sep>13.26<sep>[Li+].[N+](=O)([O-])[O-]<sep>0.41<formulation_end>,2.0,4,<formulation_start><smiles>O=S1(=O)CCCC1<sep>35.95<sep><smiles>FC(F)C(F)(F)OCC(F)(F)F<sep>50.38<sep><smiles>O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]<sep>13.26<sep><smiles>O=[N+]([O-])[O-].[Li+]<sep>0.41<formulation_end>,<formulation_start><formula>C4H8O2S<sep>35.95<sep><formula>C4H3F7O<sep>50.38<sep><formula>C2F6LiNO4S2<sep>13.26<sep><formula>LiNO3<sep>0.41<formulation_end>,"<formulation_start><iupac>thiolane 1,1-dioxide<sep>35.95<sep><iupac>1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane<sep>50.38<sep><iupac>lithium;bis(trifluoromethylsulfonyl)azanide<sep>13.26<sep><iupac>lithium;nitrate<sep>0.41<formulation_end>","<formulation_start><inchi>InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2<sep>35.95<sep><inchi>InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2<sep>50.38<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>13.26<sep><inchi>InChI=1S/Li.NO3/c;2-1(3)4/q+1;-1<sep>0.41<formulation_end>",<formulation_start><selfies>[O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1]<sep>35.95<sep><selfies>[F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][O][C][C][Branch1][C][F][Branch1][C][F][F]<sep>50.38<sep><selfies>[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F].[Li+1]<sep>13.26<sep><selfies>[O][=N+1][Branch1][C][O-1][O-1].[Li+1]<sep>0.41<formulation_end>
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96,<formulation_start>C1C(OC(=O)O1)F<sep>77.41<sep>FS([N-]S(F)(=O)=O)(=O)=O.[Li+]<sep>22.59<formulation_end>,1.587,2,<formulation_start><smiles>O=C1OCC(F)O1<sep>77.41<sep><smiles>O=S(=O)(F)[N-]S(=O)(=O)F.[Li+]<sep>22.59<formulation_end>,<formulation_start><formula>C3H3FO3<sep>77.41<sep><formula>F2LiNO4S2<sep>22.59<formulation_end>,"<formulation_start><iupac>4-fluoro-1,3-dioxolan-2-one<sep>77.41<sep><iupac>lithium;bis(fluorosulfonyl)azanide<sep>22.59<formulation_end>","<formulation_start><inchi>InChI=1S/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2<sep>77.41<sep><inchi>InChI=1S/F2NO4S2.Li/c1-8(4,5)3-9(2,6)7;/q-1;+1<sep>22.59<formulation_end>",<formulation_start><selfies>[O][=C][O][C][C][Branch1][C][F][O][Ring1][=Branch1]<sep>77.41<sep><selfies>[O][=S][=Branch1][C][=O][Branch1][C][F][N-1][S][=Branch1][C][=O][=Branch1][C][=O][F].[Li+1]<sep>22.59<formulation_end>
143,<formulation_start>COCCOC<sep>73.12<sep>[Li+].[O-]P(=O)(F)F<sep>6.38<sep>[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F<sep>20.5<formulation_end>,1.215,3,<formulation_start><smiles>COCCOC<sep>73.12<sep><smiles>O=P([O-])(F)F.[Li+]<sep>6.38<sep><smiles>O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]<sep>20.5<formulation_end>,<formulation_start><formula>C4H10O2<sep>73.12<sep><formula>F2LiO2P<sep>6.38<sep><formula>C2F6LiNO4S2<sep>20.5<formulation_end>,"<formulation_start><iupac>1,2-dimethoxyethane<sep>73.12<sep><iupac>lithium;difluorophosphinate<sep>6.38<sep><iupac>lithium;bis(trifluoromethylsulfonyl)azanide<sep>20.5<formulation_end>","<formulation_start><inchi>InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3<sep>73.12<sep><inchi>InChI=1S/F2HO2P.Li/c1-5(2,3)4;/h(H,3,4);/q;+1/p-1<sep>6.38<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>20.5<formulation_end>",<formulation_start><selfies>[C][O][C][C][O][C]<sep>73.12<sep><selfies>[O][=P][Branch1][C][O-1][Branch1][C][F][F].[Li+1]<sep>6.38<sep><selfies>[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F].[Li+1]<sep>20.5<formulation_end>
67,<formulation_start>CC#N<sep>62.11<sep>C1=COC(=O)O1<sep>5.59<sep>FS([N-]S(F)(=O)=O)(=O)=O.[Li+]<sep>32.3<formulation_end>,1.854,3,<formulation_start><smiles>CC#N<sep>62.11<sep><smiles>O=c1occo1<sep>5.59<sep><smiles>O=S(=O)(F)[N-]S(=O)(=O)F.[Li+]<sep>32.3<formulation_end>,<formulation_start><formula>C2H3N<sep>62.11<sep><formula>C3H2O3<sep>5.59<sep><formula>F2LiNO4S2<sep>32.3<formulation_end>,"<formulation_start><iupac>acetonitrile<sep>62.11<sep><iupac>1,3-dioxol-2-one<sep>5.59<sep><iupac>lithium;bis(fluorosulfonyl)azanide<sep>32.3<formulation_end>","<formulation_start><inchi>InChI=1S/C2H3N/c1-2-3/h1H3<sep>62.11<sep><inchi>InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H<sep>5.59<sep><inchi>InChI=1S/F2NO4S2.Li/c1-8(4,5)3-9(2,6)7;/q-1;+1<sep>32.3<formulation_end>",<formulation_start><selfies>[C][C][#N]<sep>62.11<sep><selfies>[O][=C][O][C][=C][O][Ring1][Branch1]<sep>5.59<sep><selfies>[O][=S][=Branch1][C][=O][Branch1][C][F][N-1][S][=Branch1][C][=O][=Branch1][C][=O][F].[Li+1]<sep>32.3<formulation_end>
134,<formulation_start>C1COC(=O)O1<sep>35.6<sep>COC(=O)OC<sep>56.59<sep>FC(F)(F)COB(OCC(F)(F)F)OCC(F)(F)F<sep>0.66<sep>[Li+].F[P-](F)(F)(F)(F)F<sep>7.15<formulation_end>,1.046,4,<formulation_start><smiles>O=C1OCCO1<sep>35.6<sep><smiles>COC(=O)OC<sep>56.59<sep><smiles>FC(F)(F)COB(OCC(F)(F)F)OCC(F)(F)F<sep>0.66<sep><smiles>F[P-](F)(F)(F)(F)F.[Li+]<sep>7.15<formulation_end>,<formulation_start><formula>C3H4O3<sep>35.6<sep><formula>C3H6O3<sep>56.59<sep><formula>C6H6BF9O3<sep>0.66<sep><formula>F6LiP<sep>7.15<formulation_end>,"<formulation_start><iupac>1,3-dioxolan-2-one<sep>35.6<sep><iupac>dimethyl carbonate<sep>56.59<sep><iupac>tris(2,2,2-trifluoroethyl) borate<sep>0.66<sep><iupac>lithium;hexafluorophosphate<sep>7.15<formulation_end>","<formulation_start><inchi>InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2<sep>35.6<sep><inchi>InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3<sep>56.59<sep><inchi>InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2<sep>0.66<sep><inchi>InChI=1S/F6P.Li/c1-7(2,3,4,5)6;/q-1;+1<sep>7.15<formulation_end>",<formulation_start><selfies>[O][=C][O][C][C][O][Ring1][Branch1]<sep>35.6<sep><selfies>[C][O][C][=Branch1][C][=O][O][C]<sep>56.59<sep><selfies>[F][C][Branch1][C][F][Branch1][C][F][C][O][B][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][O][C][C][Branch1][C][F][Branch1][C][F][F]<sep>0.66<sep><selfies>[F][P-1][Branch1][C][F][Branch1][C][F][Branch1][C][F][Branch1][C][F][F].[Li+1]<sep>7.15<formulation_end>