Hugging Face's logo

Datasets:
eamag
/
MolSets

Tasks:
Graph Machine Learning
Modalities:
Tabular
Text
Formats:
csv
Size:
1K - 10K
Tags:
chemistry
Libraries:
Datasets
pandas
Polars
License:
Dataset card Data Studio Files
xet
Community
1
Dataset Viewer
Auto-converted to Parquet Duplicate
Unnamed: 0
int64
798
14.2k
Solvent 1
stringclasses
160 values
Solvent 2
stringclasses
27 values
Solvent 3
stringclasses
11 values
Solvent 4
stringclasses
2 values
Weights
stringlengths
5
52
M
stringlengths
7
52
Salt
stringclasses
38 values
Molality
float64
0
53
Slope
float64
-10,216.36
-114.97
Intercept
float64
-10.51
26.6
Goodness
float64
0.66
1
798
[Cu]OCCCB(C1=C(C)C=C(C)C=C1(C))COCCOCCOCC[Au]
null
null
null
[0.955418192]
[2000.0]
O=S(=O)([O-])C(F)(F)F.[Li+]
0.299177
-3,758.212783
5.948069
0.996177
945
[Cu]OB(C1=C(C=C(C=C1C)C)C)OCCOCCOCC[Au]
null
null
null
[0.906488664]
[2000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.359518
-2,113.55703
2.064522
0.980028
996
[Cu]OB(C1=C(C=C(C=C1C)C)C)OCCOCCOCCOCC[Au]
null
null
null
[0.970424432]
[2000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
0.287615
-2,674.596999
3.717948
0.982291
1,044
[Cu]OB(C1=C(C=C(C=C1C)C)C)OCCOCCOCCOCC[Au]
null
null
null
[0.923765169]
[2000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.287615
-3,170.164209
4.547819
0.994913
1,585
[Cu]SCCSCCOCCCCOC[Au]
null
null
null
[0.885576504]
[6884.200628]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.450306
-2,277.266166
1.71423
0.988246
1,605
[Cu]SCCCCSCCOCCCCOC[Au]
null
null
null
[0.89708113]
[8253.375507]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.399836
-2,124.342564
1.446234
0.996406
1,624
[Cu]SCCCCCCSCCOCCCCOC[Au]
null
null
null
[0.906483662]
[10569.07636]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.359539
-2,017.410182
1.1076
0.99793
1,643
[Cu]SCCCCCCCCSCCOCCCCOC[Au]
null
null
null
[0.914312003]
[12552.76042]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.326621
-2,113.893666
0.940862
0.994231
1,664
[Cu]SCCSCCOCCOCCOC[Au]
null
null
null
[0.89243735]
[11189.09742]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.420052
-2,365.342615
2.483717
0.989932
1,682
[Cu]SCCSCCSCCOCCOCCOC[Au]
null
null
null
[0.912189065]
[11624.70168]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.335492
-2,563.148303
2.391903
0.993645
1,694
[Cu]SCCSCCOCCOCCOCCOC[Au]
null
null
null
[0.907674796]
[10155.31623]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.354494
-2,588.648615
2.771751
0.994101
1,714
[Cu]SCCSCCSCCOCCOCCOCCOC[Au]
null
null
null
[0.922615439]
[8894.482701]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.292316
-3,185.434293
4.262202
0.96645
1,734
[Cu]SCCOCCOCCSCCOCCOCCOCCOC[Au]
null
null
null
[0.928057661]
[11104.33641]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.270165
-2,160.949872
1.751354
0.992985
1,750
[Cu]S(=O)(=O)CCOCCOCCS(=O)(=O)CCOCCOCCOCCOC[Au]
null
null
null
[0.938002933]
[13023.72616]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.230349
-3,116.114714
3.646399
0.974213
1,765
[Cu]OCC(CC)(C(NC(COCCC#N)(COCCC#N)COCCC#N)=O)C[Au]
null
null
null
[0.553875116]
[3922.021362]
F[B-](F)(F)F.[Li+]
8.567011
-1,386.90016
1.03533
0.996985
1,771
[Cu]OCC(CC)(C(NC(COCCC#N)(COCCC#N)COCCC#N)=O)C[Au]
null
null
null
[0.713998017]
[3922.021362]
F[B-](F)(F)F.[Li+]
4.260463
-1,927.011956
1.893355
0.992542
1,777
[Cu]OCC(CC)(COCCC#N)C[Au]
null
null
null
[0.616259977]
[8624.42869]
F[B-](F)(F)F.[Li+]
6.623047
-2,147.092193
0.65651
0.997103
1,783
[Cu]OCC(CC)(COCCC#N)C[Au]
null
null
null
[0.763546479]
[8624.42869]
F[B-](F)(F)F.[Li+]
3.293783
-2,920.560507
2.475025
0.968122
1,840
[Cu]OCC[Au]
null
null
null
[0.9]
[5000000.0]
Fc1c(F)c(F)c(S[B-](Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Li+]
0.13652
-8,491.430072
17.550418
0.93639
1,841
[Cu]OCC[Au]
null
null
null
[0.8]
[5000000.0]
Fc1c(F)c(F)c(S[B-](Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Li+]
0.30717
-7,971.806875
16.557914
0.938849
1,842
[Cu]OCC[Au]
null
null
null
[0.6]
[5000000.0]
Fc1c(F)c(F)c(S[B-](Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Li+]
0.81912
-6,527.70022
13.039905
0.948243
1,843
[Cu]OCC[Au]
null
null
null
[0.5]
[5000000.0]
Fc1c(F)c(F)c(S[B-](Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Li+]
1.22868
-2,690.526142
1.792764
0.83481
1,844
[Cu]OCC[Au]
null
null
null
[0.4]
[5000000.0]
Fc1c(F)c(F)c(S[B-](Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Li+]
1.84302
-8,561.240738
18.740825
0.95799
1,845
[Cu]OCC[Au]
null
null
null
[0.2]
[5000000.0]
Fc1c(F)c(F)c(S[B-](Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Li+]
4.914719
-8,497.690469
18.128196
0.985243
1,883
[Cu]OCC[Au]
null
null
null
[0.849512086]
[5000000.0]
O=S(=O)([O-])C(F)(F)F.[Li+]
1.135786
-4,284.160077
7.096122
0.823005
1,894
[Cu]OCC[Au]
null
null
null
[0.5]
[1000.0]
Fc1c(F)c(F)c(S[B-](Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Li+]
1.22868
-739.05192
-2.9565
0.726108
1,906
[Cu]OCC[Au]
null
null
null
[0.849512086]
[1000.0]
O=S(=O)([O-])C(F)(F)F.[Li+]
1.135786
-1,798.912042
1.782117
0.692504
1,918
[Cu]CC(COOCCOCCOCCOCCOC)(C)[Au]
null
null
null
[0.5]
[1000.0]
Fc1c(F)c(F)c(S[B-](Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Li+]
1.22868
-2,268.499086
0.344489
0.984815
1,929
[Cu]CC(COOCCOCCOCCOCCOC)(C)[Au]
null
null
null
[0.972729764]
[1000.0]
O=S(=O)([O-])C(F)(F)F.[Li+]
0.179747
-3,603.601597
6.034758
0.973289
1,940
[Cu]CCC1C(=O)N(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)C(=O)C1[Au]
null
null
null
[0.632086467]
[2070.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
2.028562
-2,717.88692
4.422177
0.991702
1,949
[Cu]CCC1C(=O)N(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)C(=O)C1[Au]
null
null
null
[0.720439631]
[2070.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.352375
-2,357.813517
3.56005
0.99083
1,958
[Cu]CCC1C(=O)N(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)C(=O)C1[Au]
null
null
null
[0.77457473]
[2070.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.014281
-2,187.7934
3.04764
0.984594
1,967
[Cu]CCC1C(=O)N(C(C)COC(C)COC(C)COOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)C(=O)C1[Au]
null
null
null
[0.632378719]
[1000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
2.026014
-2,391.606345
3.561488
0.995521
1,976
[Cu]CCC1C(=O)N(C(C)COC(C)COC(C)COOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)C(=O)C1[Au]
null
null
null
[0.720692712]
[1000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.350676
-2,284.904396
3.24391
0.991214
1,985
[Cu]CCC1C(=O)N(C(C)COC(C)COC(C)COOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)C(=O)C1[Au]
null
null
null
[0.774794123]
[1000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.013007
-2,161.726206
2.889599
0.980668
1,994
[Cu]CCC1C(=O)N(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COOCC)C(=O)C1[Au]
null
null
null
[0.814053176]
[600.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.796077
-2,697.04032
3.663415
0.995199
2,003
[Cu]OCC[Au]
null
null
null
[0.754207651]
[5000000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.135786
-4,036.373069
7.792908
0.943851
2,012
O=C1OCCO1
null
null
null
[0.998372647]
[88.01604399]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.005681
-742.488488
-1.258712
0.979568
2,023
O=C1OCCO1
null
null
null
[0.997524077]
[88.01604399]
O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.[Li+]
0.005681
-678.140871
-1.820271
0.986864
2,034
[Cu]OCC[Au]
[Cu]C(CN1C(=O)C(O)C(O)C1=O)C[Au]
null
null
[0.700934579, 0.112149533]
[4000000.0, 500.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.801179
-3,996.037765
7.99471
1
2,036
[Cu]OCC[Au]
[Cu]C(CN1C(=O)C(O)C(O)C1=O)C[Au]
null
null
[0.681818182, 0.136363636]
[4000000.0, 500.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.774473
-5,603.826929
13.433516
1
2,038
[Cu]OCC[Au]
[Cu]C(CN1C(=O)C(O)C(O)C1=O)C[Au]
null
null
[0.659340659, 0.164835165]
[4000000.0, 500.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.743495
-3,187.806392
5.361074
1
2,040
[Cu]OCC[Au]
[Cu]C(CN1C(=O)C(O)C(O)C1=O)C[Au]
null
null
[0.6, 0.24]
[4000000.0, 500.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.663834
-5,201.855954
12.012096
1
2,043
[Cu]OCC[Au]
[Cu]C(CN1C(=O)C(O)C(O)C1=O)C[Au]
null
null
[0.78125, 0.010416667]
[4000000.0, 16000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.91714
-4,303.432583
9.069486
0.985829
2,046
[Cu]OCC[Au]
[Cu]C(CN1C(=O)C(O)C(O)C1=O)C[Au]
null
null
[0.714285714, 0.095238095]
[4000000.0, 16000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.820031
-4,499.869874
9.255847
0.982081
2,049
[Cu]OCC[Au]
[Cu]C(CN1C(=O)C(O)C(O)C1=O)C[Au]
null
null
[0.75, 0.05]
[4000000.0, 16000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.871283
-4,721.552984
10.426023
0.947291
2,055
[Cu]OCC[Au]
null
null
null
[0.789473684]
[4000000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.929368
-4,959.990035
10.647687
0.967988
2,061
[Cu]OC(=O)OCC[Au]
null
null
null
[0.4]
[157000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
5.227696
-5,398.076477
11.76129
0.99145
2,067
[Cu]OC(=O)OCC[Au]
null
null
null
[0.6]
[157000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
2.32342
-5,773.265257
11.923739
0.99555
2,073
[Cu]OC(=O)OCC[Au]
null
null
null
[0.8]
[157000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.871283
-7,034.014021
15.487854
0.994173
2,079
[Cu]OCC[Au]
null
null
null
[0.38898]
[300000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.93213
-2,519.440722
4.410293
0.98296
2,085
[Cu]OCC[Au]
null
null
null
[0.25932]
[300000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.570554
-2,504.650477
4.74207
0.985824
2,091
[Cu]OCC[Au]
null
null
null
[0.12966]
[300000.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.263692
-2,580.367716
3.924272
0.995398
2,097
[Cu]OCC[Au]
null
null
null
[0.69129]
[4000000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.489127
-3,418.781915
6.528954
0.935252
2,115
[Cu]OCC[Au]
null
null
null
[0.7681]
[4000000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.849197
-6,780.13952
15.328001
0.983922
2,123
[Cu]OCC[Au]
null
null
null
[0.67968]
[4000000.0]
O=S(=O)([O-])C(F)(F)F.[Li+]
0.876955
-4,572.074621
9.544287
1
2,125
[Cu]OCC[Au]
null
null
null
[0.72312]
[4000000.0]
F[B-](F)(F)F.[Li+]
0.885809
-6,056.780588
13.456605
1
2,127
[Cu]OCC[Au]
null
null
null
[0.7573466]
[600000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.797484
-3,539.051975
7.028661
0.919739
2,134
[Cu]OCC[Au]
null
null
null
[0.7389122]
[600000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.709839
-3,623.40428
7.210626
0.931545
2,141
[Cu]OCC[Au]
null
null
null
[0.729695]
[600000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.666485
-3,781.914138
7.524813
0.895373
2,148
[Cu]OCC[Au]
null
null
null
[0.7627233]
[600000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.823286
-3,844.596104
7.63372
0.957019
2,155
[Cu]OCC[Au]
null
null
null
[0.7104925]
[600000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.577152
-3,728.934089
7.233433
0.951984
2,162
[Cu]OCC[Au]
null
null
null
[0.69129]
[600000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.489127
-3,875.38476
7.54733
0.922013
2,197
[Cu]OCC[Au]
null
null
null
[0.7681]
[600000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
2.849197
-4,476.652954
9.169011
0.935464
2,246
[Cu]OCC[Au]
null
null
null
[0.8688]
[600000.0]
[Li+].[O-][Cl+3]([O-])([O-])[O-]
1.425127
-5,239.02109
11.516035
0.892294
2,260
[Cu]C(C)(C(OCC1=CC=CC=C1)=O)CC(C)(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(C)(C)C(=O)OCCOC(=O)C(C)(C)C(C)(C(OCC1=CC=CC=C1)=O)CC(C)(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C[Au]
null
null
null
[0.632]
[47830.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
2.029317
-2,356.583826
2.84754
0.986546
2,267
[Cu]C(C)(C(OCC1=CC=CC=C1)=O)CC(C)(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(C)(C)C(=O)OCCOC(=O)C(C)(C)C(C)(C(OCC1=CC=CC=C1)=O)CC(C)(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C[Au]
null
null
null
[0.705]
[47830.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.458317
-2,376.201809
2.729279
0.978826
2,274
[Cu]C(C)(C(OCC1=CC=CC=C1)=O)CC(C)(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(C)(C)C(=O)OCCOC(=O)C(C)(C)C(C)(C(OCC1=CC=CC=C1)=O)CC(C)(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C[Au]
null
null
null
[0.853]
[47830.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.600603
-2,347.611662
2.583225
0.992087
2,281
[Cu]C(=O)OCCCCC[Au]
null
null
null
[0.91]
[24390.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.344683
-4,267.648109
8.284396
0.940043
2,288
[Cu]C(=O)OCCCCC[Au]
null
null
null
[0.83]
[24390.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.713822
-2,650.434705
3.071999
0.945831
2,295
[Cu]C(=O)OCCCCC[Au]
null
null
null
[0.77]
[24390.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.041013
-2,164.350558
2.414912
0.997822
2,302
[Cu]C(=O)OCCCCC[Au]
null
null
null
[0.73]
[24390.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.289021
-2,437.297431
3.227659
0.993553
2,309
[Cu]C(=O)OCCCCCC(C1=CC=CC=C1)C[Au]
null
null
null
[0.91]
[49151.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.344683
-4,295.945768
7.508284
0.934986
2,316
[Cu]C(=O)OCCCCCC(C1=CC=CC=C1)C[Au]
null
null
null
[0.83]
[49151.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.713822
-3,670.41543
5.287266
0.922691
2,323
[Cu]C(=O)OCCCCCC(C1=CC=CC=C1)C[Au]
null
null
null
[0.77]
[49151.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.041013
-2,411.069433
2.57733
0.993129
2,330
[Cu]C(=O)OCCCCCC(C1=CC=CC=C1)C[Au]
null
null
null
[0.73]
[49151.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.289021
-2,692.812939
3.12989
0.993007
2,365
[Cu]C(C(OC)=O)(C)CC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)(C)CC(C(OC)=O)(C)C[Au]
null
null
null
[0.7]
[44194.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.493627
-2,756.839398
3.546062
0.990905
2,372
[Cu]C(C(OC)=O)(C)CC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)(C)CC(C(OC)=O)(C)C[Au]
null
null
null
[0.72]
[48300.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.355329
-2,707.577115
2.812205
0.988636
2,379
[Cu]C(C(OC)=O)(C)CC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)(C)CC(C(OC)=O)(C)C[Au]
null
null
null
[0.78]
[68900.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.982986
-3,042.892278
3.300731
0.983471
2,386
[Cu]C(C(OC)=O)(C)CC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)(C)CC(C(OC)=O)(C)C[Au]
null
null
null
[0.8]
[76400.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.871283
-3,033.754282
3.089683
0.986607
2,393
[Cu]C(C(OC)=O)(C)CC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)(C)CC(C(OC)=O)(C)C[Au]
null
null
null
[0.91]
[55510.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.344683
-3,467.298052
5.917909
0.989531
2,400
[Cu]C(C(OC)=O)(C)CC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)(C)CC(C(OC)=O)(C)C[Au]
null
null
null
[0.87]
[55510.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
0.520767
-3,020.277381
4.845397
0.994803
2,407
[Cu]C(C(OC)=O)(C)CC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)(C)CC(C(OC)=O)(C)C[Au]
null
null
null
[0.77]
[55510.0]
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+]
1.041013
-3,047.050465
4.48567
0.991976
2,414
CC1CCCO1
null
null
null
[0.813376695]
[86.07316494]
F[As-](F)(F)(F)(F)F.[Li+]
1.171522
-344.300072
-1.35397
0.966113
2,422
CC1CCCO1
O=C1OCCO1
COCCOC
CC1COC(=O)O1
[0.324346454, 0.214934449, 0.16842591, 0.079731376]
[86.07316494, 88.01604399, 90.12, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.378305
-848.028769
1.027448
0.961709
2,433
CC1CCCO1
O=C1OCCO1
COCCOC
CC1COC(=O)O1
[0.444772607, 0.171930015, 0.115480268, 0.063778593]
[86.07316494, 88.01604399, 90.12, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.30887
-738.540936
0.62755
0.975543
2,444
O=C1OCCO1
CC1CCCO1
CC1COC(=O)O1
COCCOC
[0.339339249, 0.219462557, 0.125880171, 0.113962032]
[88.01604399, 86.07316494, 102.0316941, 90.12]
F[As-](F)(F)(F)(F)F.[Li+]
1.287324
-961.263712
1.352252
0.953602
2,456
CC1CCCO1
O=C1OCCO1
COCCOC
CC1COC(=O)O1
[0.308920366, 0.238830729, 0.161200785, 0.088595861]
[86.07316494, 88.01604399, 90.12, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.296111
-828.550592
0.885849
0.972315
2,464
COCCOC
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
[0.381983381, 0.188234108, 0.145526466, 0.053984019]
[90.12, 86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.527497
-946.609982
1.15173
0.918791
2,470
COCCOC
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
[0.290246724, 0.238380062, 0.184295017, 0.068365473]
[90.12, 86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.429354
-884.625251
1.047456
0.963444
2,479
O=C1OCCO1
CC1CCCO1
null
null
[0.514555939, 0.332781317]
[88.01604399, 86.07316494]
F[As-](F)(F)(F)(F)F.[Li+]
0.919927
-643.832174
0.190235
0.995302
2,484
ClCCl
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
[0.666974117, 0.092856469, 0.071716362, 0.026603666]
[83.95335542, 86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
0.843996
-544.141623
-0.227527
0.987593
2,492
ClCCl
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
[0.508503268, 0.165186183, 0.12757918, 0.047326353]
[83.95335542, 86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
0.910995
-667.183425
0.396785
0.979277
2,500
ClCCl
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
[0.327139596, 0.247964705, 0.191511984, 0.071042655]
[83.95335542, 86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
0.98955
-806.663511
0.858864
0.986665
2,508
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
null
[0.663914509, 0.171093917, 0.063468436]
[86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
0.576945
-570.55065
-0.113497
0.98942
2,519
O=C1OCCO1
CC1CCCO1
CC1COC(=O)O1
null
[0.455021615, 0.196185592, 0.168793321]
[88.01604399, 86.07316494, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.120814
-899.676572
0.920035
0.990518
2,526
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
null
[0.397037454, 0.306955303, 0.113867129]
[86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.137112
-1,000.849724
1.395509
0.968985
2,535
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
null
[0.60272407, 0.155324851, 0.057618796]
[86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.15389
-637.107837
0.135863
0.984607
2,546
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
null
[0.551861157, 0.142217237, 0.052756438]
[86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
1.730836
-822.911267
0.699767
0.96709
2,557
CC1CCCO1
O=C1OCCO1
CC1COC(=O)O1
null
[0.508914667, 0.131149723, 0.04865087]
[86.07316494, 88.01604399, 102.0316941]
F[As-](F)(F)(F)(F)F.[Li+]
2.307781
-1,268.061859
2.013424
0.945298
End of preview. Expand in Data Studio

https://github.com/Henrium/MolSets?tab=readme-ov-file

Downloads last month
10
Size of downloaded dataset files:
172 kB
Size of the auto-converted Parquet files:
70.3 kB
Number of rows:
1,076