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11.4
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6.93
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3.41
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float64 -0.56
3.28
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float64 -0.57
15.3
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158
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float64 -0.57
6.9
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160
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199
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13.9
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31.4
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434
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509
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227
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float64 -0.49
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float64 -0.3
593
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float64 -0.45
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float64 -0.27
258
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float64 -0.46
7.65
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float64 -0.51
144
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float64 -0.7
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float64 -0.29
255
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float64 -0.51
76.8
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24.1
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float64 -0.25
304
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float64 -0.39
177
| fr_ester
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46.6
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float64 -0.39
39.7
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64.6
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float64 -0.25
119
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66.2
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int64 0
100k
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train
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train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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CC[C@@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O
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LMSD_clean.smiles
|
train
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CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@@H]1O
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LMSD_clean.smiles
|
train
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CCCC/C=C\C=C/C/C=C/C=C/C#CCCCCCCC(=O)CCCOC(C)=O
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
|
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
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|
LMSD_clean.smiles
|
train
|
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCC
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LMSD_clean.smiles
|
train
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Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O
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train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
|
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|
LMSD_clean.smiles
|
train
|
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LMSD_clean.smiles
|
train
|
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|
LMSD_clean.smiles
|
train
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC
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LMSD_clean.smiles
|
train
|
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O
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LMSD_clean.smiles
|
train
|
O=C(O)CCCCCCCCCCCCc1ccccc1
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| 40,355
|
LMSD_clean.smiles
|
train
|
CC(C)=CCC/C(C)=C/Cc1c2c(c(O)c3c(=O)c4c(oc13)-c1c(O)cc(O)c3c1C(C4)C(C)(C)O3)C=CC(C)(C)O2
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| 40,806
|
LMSD_clean.smiles
|
train
|
CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
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| 43,264
|
LMSD_clean.smiles
|
train
|
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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|
LMSD_clean.smiles
|
train
|
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)[C@H](C)[C@@H]1O
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|
LMSD_clean.smiles
|
train
|
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@H]3CCCC4=C3CCC[C@@H]4O)CCC[C@]12C
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| 80,624
|
LMSD_clean.smiles
|
train
|
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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| 7.762167
| 81,036
|
LMSD_clean.smiles
|
train
|
Cc1c(O)c2c(c3c1O[C@]1(O)[C@H](C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3c1ccccc1)O[C@H](c1ccccc1)CC2=O
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LMSD_clean.smiles
|
train
|
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)cc(O)c12
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| 83,428
|
LMSD_clean.smiles
|
train
|
CCCC/C=C/C=C/CCC=O
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| -0.357579
| -0.392679
| -0.403323
| -0.246117
| 0.34797
| 84,636
|
LMSD_clean.smiles
|
train
|
CCC(=O)CCCCCCCC[C@@H]1CC[C@H](O)[C@H](C)N1
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
|
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
|
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
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LMSD_clean.smiles
|
train
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|
LMSD_clean.smiles
|
train
|
C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@H](O)C[C@H]1O
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|
LMSD_clean.smiles
|
train
|
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LMSD_clean.smiles
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LMSD_clean.smiles
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
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train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
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C#CC(O)/C=C/CCCCCCCCC/C=C\CCCCCCCC
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LMSD_clean.smiles
|
train
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LMSD_clean.smiles
|
train
|
O=C(O)CCCCCCC/C=C/CCCc1ccccc1
| -0.466399
| -0.470356
| -0.466342
| -0.456483
| -0.01273
| -0.239728
| -0.142311
| 0.073524
| -0.460077
| -0.454238
| -0.459384
| -0.459058
| -0.444378
| -0.453023
| -0.458549
| -0.443067
| 0.469007
| -0.444004
| -0.391758
| -0.127191
| -0.459436
| -0.472373
| -0.489846
| -0.622483
| -0.456616
| -0.54473
| -0.231591
| -0.446645
| -0.836733
| -0.465198
| -0.408317
| -0.178938
| -0.40736
| -0.566994
| -0.645219
| -0.460509
| -0.50797
| -0.384926
| -0.494833
| -0.496103
| -0.360103
| -0.619806
| -0.348861
| 0
| -0.660427
| -0.483679
| -0.665151
| -0.564094
| -0.567097
| -0.488563
| -0.433701
| -0.590826
| -0.307573
| -0.301166
| -0.284096
| -0.516769
| 0
| -0.464823
| 0.329781
| -0.461093
| -0.447056
| -0.483418
| -0.355713
| -0.654037
| -0.756872
| -0.402607
| -0.649328
| -0.531268
| -0.527676
| -0.444114
| -0.497847
| -0.348662
| -0.297317
| -0.565721
| -0.64443
| -0.665109
| 0.556852
| -0.453315
| -0.444888
| -0.140258
| -0.435692
| -0.801809
| -0.461648
| -0.453344
| -0.27174
| -0.460924
| 0.906519
| -0.402618
| -0.286619
| -0.507764
| -0.363788
| -0.368013
| -0.249409
| -0.386244
| -0.357579
| -0.392679
| -0.403323
| -0.246117
| 1.002164
| 57,094
|
LMSD_clean.smiles
|
train
|
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC
| -0.29143
| -0.303596
| -0.291364
| -0.273093
| -0.01273
| -1.069712
| -1.181694
| -1.2356
| -0.297473
| -0.264526
| -0.263973
| -0.292798
| -0.231616
| -0.22323
| -0.265634
| -0.239364
| 0.497017
| -0.239141
| -0.082813
| 0.046544
| -0.28771
| -0.378674
| -0.401612
| -0.087725
| -0.456616
| -0.54473
| 0.279779
| -0.352768
| -0.335716
| -0.465198
| -0.408317
| 0.771378
| -0.574463
| -0.491602
| -0.294786
| -0.248696
| -0.441912
| -0.384926
| -0.494833
| -0.496103
| 0.067625
| -0.24341
| -0.742717
| 0
| -0.660427
| -0.483679
| -0.665151
| -0.564094
| -0.266015
| -0.366247
| -0.304752
| -0.590826
| 0.335376
| -0.729618
| -0.284096
| -0.516769
| 0
| -0.366759
| 2.190944
| -0.298501
| -0.4019
| -0.370243
| -0.355713
| -0.654037
| -0.756872
| -0.701582
| -0.649328
| -0.733045
| -0.319211
| -0.39398
| -0.37329
| 0.009574
| -0.297317
| -0.565721
| -0.64443
| -0.833127
| 1.07536
| -0.275432
| 0.193207
| -0.427464
| -0.401965
| -0.801809
| -0.461648
| -0.453344
| -0.27174
| -0.460924
| -0.505664
| -0.701811
| 3.826825
| 0.629744
| -0.363788
| -0.368013
| -0.249409
| -0.386244
| -0.357579
| -0.392679
| -0.403323
| -0.246117
| 5.799586
| 58,244
|
LMSD_clean.smiles
|
train
|
CC[C@H](O)/C=C/[C@@H]1[C@H](CCCCCCCC(=O)O)C(=O)C[C@@H]1O
| -0.452848
| -0.456568
| -0.452782
| -0.441812
| -0.01273
| 0.67437
| 0.540617
| 0.554174
| -0.446027
| -0.445164
| -0.450414
| -0.451912
| -0.435941
| -0.444801
| -0.439687
| -0.425784
| 0.488199
| -0.42996
| -0.410517
| -0.149156
| -0.451101
| -0.423232
| -0.449701
| -0.622483
| -0.456616
| -0.54473
| -0.231591
| -0.414128
| -0.836733
| -0.465198
| -0.408317
| -0.301343
| -0.540126
| -0.352629
| -0.42938
| -0.376593
| -0.480271
| -0.384926
| -0.494833
| -0.291182
| -0.327608
| -0.619806
| -0.643104
| 0
| -0.660427
| -0.483679
| -0.665151
| -0.564094
| -0.567097
| -0.425385
| -0.443473
| -0.275015
| -0.301966
| -0.607064
| -0.284096
| -0.516769
| 0
| -0.414235
| 1.428232
| -0.450931
| -0.4019
| -0.440977
| 0.919805
| -0.654037
| -0.185912
| -0.701582
| -0.649328
| -0.733045
| -0.449501
| -0.39398
| -0.456328
| -0.360603
| 1.188702
| -0.565721
| -0.053119
| -0.665109
| 0.327434
| -0.45398
| 0.193207
| -0.140258
| -0.401965
| -0.801809
| -0.461648
| -0.453344
| -0.27174
| -0.460924
| -0.505664
| -0.701811
| -0.286619
| -0.507764
| -0.363788
| -0.368013
| 2.797291
| -0.386244
| -0.357579
| -0.392679
| -0.403323
| -0.246117
| 0.566035
| 60,192
|
LMSD_clean.smiles
|
train
|
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\CCCC
| -0.309678
| -0.316638
| -0.309609
| -0.298768
| -0.01273
| -0.731371
| -0.699139
| -0.55557
| -0.310785
| -0.296029
| -0.295114
| -0.310313
| -0.283015
| -0.273315
| -0.321655
| -0.290698
| 0.417656
| -0.266049
| -0.147266
| 0.007189
| -0.308313
| -0.375656
| -0.402043
| -0.087725
| -0.456616
| -0.54473
| 0.501104
| -0.320252
| -0.335716
| -0.465198
| -0.408317
| 0.196305
| -0.299761
| -0.491602
| -0.411597
| -0.25044
| -0.413322
| -0.384926
| -0.494833
| -0.396832
| -0.129508
| -0.337509
| -0.344264
| 0
| -0.660427
| -0.447478
| -0.665151
| -0.564094
| -0.266015
| -0.379253
| -0.275943
| -0.590826
| 0.017742
| -0.239403
| -0.284096
| -0.516769
| 0
| -0.346658
| 1.134461
| -0.313744
| -0.379322
| -0.356096
| -0.355713
| -0.654037
| -0.756872
| -0.701582
| -0.649328
| -0.733045
| -0.319211
| -0.39398
| -0.35945
| -0.085955
| -0.297317
| -0.565721
| -0.64443
| -0.833127
| 0.870558
| -0.298429
| -0.444888
| -0.140258
| -0.368237
| -0.801809
| -0.461648
| -0.262133
| -0.27174
| -0.460924
| -0.505664
| -0.701811
| 3.826825
| 0.629744
| -0.363788
| -0.368013
| -0.249409
| -0.386244
| -0.357579
| -0.392679
| -0.403323
| -0.246117
| 2.310552
| 65,532
|
LMSD_clean.smiles
|
train
|
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC
| -0.302153
| -0.312801
| -0.302086
| -0.28593
| -0.01273
| -0.892969
| -0.948039
| -0.900117
| -0.307087
| -0.279441
| -0.278716
| -0.303561
| -0.252433
| -0.243515
| -0.28732
| -0.259235
| 0.483531
| -0.252565
| -0.107636
| 0.033123
| -0.29947
| -0.378674
| -0.401612
| -0.087725
| -0.456616
| -0.54473
| 0.279779
| -0.352768
| -0.335716
| -0.465198
| -0.408317
| 0.48881
| -0.437112
| -0.491602
| -0.294786
| -0.248696
| -0.441912
| -0.384926
| -0.494833
| -0.496103
| 0.001967
| -0.24341
| -0.643104
| 0
| -0.660427
| -0.483679
| -0.665151
| -0.564094
| -0.266015
| -0.366247
| -0.304752
| -0.590826
| 0.229498
| -0.607064
| -0.284096
| -0.516769
| 0
| -0.366759
| 1.962131
| -0.308663
| -0.4019
| -0.370243
| -0.355713
| -0.654037
| -0.756872
| -0.701582
| -0.649328
| -0.733045
| -0.319211
| -0.39398
| -0.37329
| -0.02625
| -0.297317
| -0.565721
| -0.64443
| -0.833127
| 0.989585
| -0.288572
| 0.193207
| -0.427464
| -0.401965
| -0.801809
| -0.461648
| -0.453344
| -0.27174
| -0.460924
| -0.505664
| -0.701811
| 3.826825
| 0.629744
| -0.363788
| -0.368013
| -0.249409
| -0.386244
| -0.357579
| -0.392679
| -0.403323
| -0.246117
| 4.709263
| 65,972
|
LMSD_clean.smiles
|
train
|
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](COC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)O[C@@H]1CO
| 0.206546
| 0.164652
| 0.206543
| 0.267908
| -0.01273
| -1.562931
| -1.648076
| -1.719922
| 0.204131
| 0.359708
| 0.34521
| 0.233722
| 0.467167
| 0.435229
| 0.448164
| 0.387788
| 0.358005
| 0.321437
| 0.623568
| 0.285875
| 0.26152
| -0.216327
| -0.274498
| 1.516547
| -0.376344
| -0.54473
| 0.653711
| -0.414128
| 0.74188
| -0.465198
| -0.408317
| 3.903638
| -0.070155
| -0.37068
| -0.315859
| -0.05572
| -0.393609
| -0.384926
| -0.494833
| 0.426042
| 1.377314
| -0.431608
| -0.456245
| 0
| -0.660427
| -0.483679
| -0.665151
| -0.564094
| -0.567097
| -0.219924
| -0.129342
| 0.830325
| 2.219342
| -0.377172
| -0.284096
| -0.516769
| 0
| -0.286485
| 2.04822
| 0.214679
| -0.379322
| -0.271215
| -0.355713
| 0.595632
| 0.385047
| -0.701582
| -0.649328
| -0.733045
| -0.110745
| -0.368913
| -0.290252
| 0.809634
| -0.297317
| 0.705911
| 0.538193
| -0.497091
| 3.455811
| 0.33457
| 0.831302
| -0.427464
| -0.300782
| -0.801809
| -0.461648
| -0.453344
| -0.27174
| -0.460924
| -0.505664
| -0.701811
| 9.996991
| 4.042269
| -0.363788
| -0.368013
| -0.249409
| -0.386244
| -0.357579
| -0.392679
| -0.403323
| -0.246117
| 15.612494
| 66,485
|
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