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The dataset generation failed
Error code:   DatasetGenerationError
Exception:    EmptyDataError
Message:      No columns to parse from file
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1827, in _prepare_split_single
                  for key, table in generator:
                                    ^^^^^^^^^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 613, in wrapped
                  for item in generator(*args, **kwargs):
                              ~~~~~~~~~^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/csv/csv.py", line 196, in _generate_tables
                  csv_file_reader = pd.read_csv(file, iterator=True, dtype=dtype, **self.config.pd_read_csv_kwargs)
                File "/usr/local/lib/python3.14/site-packages/datasets/streaming.py", line 73, in wrapper
                  return function(*args, download_config=download_config, **kwargs)
                File "/usr/local/lib/python3.14/site-packages/datasets/utils/file_utils.py", line 1274, in xpandas_read_csv
                  return pd.read_csv(xopen(filepath_or_buffer, "rb", download_config=download_config), **kwargs)
                         ~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/pandas/io/parsers/readers.py", line 1026, in read_csv
                  return _read(filepath_or_buffer, kwds)
                File "/usr/local/lib/python3.14/site-packages/pandas/io/parsers/readers.py", line 620, in _read
                  parser = TextFileReader(filepath_or_buffer, **kwds)
                File "/usr/local/lib/python3.14/site-packages/pandas/io/parsers/readers.py", line 1620, in __init__
                  self._engine = self._make_engine(f, self.engine)
                                 ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/pandas/io/parsers/readers.py", line 1898, in _make_engine
                  return mapping[engine](f, **self.options)
                         ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/pandas/io/parsers/c_parser_wrapper.py", line 93, in __init__
                  self._reader = parsers.TextReader(src, **kwds)
                                 ~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^
                File "pandas/_libs/parsers.pyx", line 581, in pandas._libs.parsers.TextReader.__cinit__
              pandas.errors.EmptyDataError: No columns to parse from file
              
              The above exception was the direct cause of the following exception:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
                  parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
                                                                        ~~~~~~~~~~~~~~~~~~~~~~~~~^
                      builder, max_dataset_size_bytes=max_dataset_size_bytes
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  )
                  ^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
                  builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
                  ~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                                               ~~~~~~~~~~~~~~~~~~~~~~~~~~^
                      gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  ):
                  ^
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1879, in _prepare_split_single
                  raise DatasetGenerationError("An error occurred while generating the dataset") from e
              datasets.exceptions.DatasetGenerationError: An error occurred while generating the dataset

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can
string
E
float64
ES_root_dipole
float64
ES_root_electronic_spatial_extent
float64
ES_root_molar_volume
float64
E_thermal_correction
float64
dipole
float64
electronegativity
float64
hardness
float64
homo_energy
float64
lumo_energy
float64
molar_mass
float64
molar_volume
float64
C1_APT_charge
float64
C1_ES_root_Mulliken_charge
float64
C1_ES_root_NPA_Rydberg
float64
C1_ES_root_NPA_charge
float64
C1_ES_root_NPA_core
float64
C1_Mulliken_charge
float64
C1_NMR_anisotropy
float64
C1_NMR_shift
float64
C1_NPA_Rydberg
float64
C1_NPA_charge
float64
C1_NPA_core
float64
C1_VBur
float64
I1_APT_charge
float64
I1_ES_root_Mulliken_charge
float64
I1_ES_root_NPA_Rydberg
float64
I1_Mulliken_charge
float64
I1_NMR_anisotropy
float64
I1_NMR_shift
float64
I1_NPA_Rydberg
float64
rate
float64
BrC(C1=CC=CC=C1)C1=C(I)C=CC=C1
-3,083.409647
6.077454
4,469.772773
2,208.516776
0.204053
2.896666
0.151605
0.102999
-0.254604
-0.048605
373.0305
2,067.683807
0.451227
-0.34217
0.029274
-0.238424
1.998674
-0.428354
84.196815
62.603109
0.026721
-0.203953
1.998575
0.684494
-0.245984
0.030756
0.02356
0.166294
25.078182
45.940478
0.005062
1.373608
BrC1=C(Br)C=C(I)C(I)=C1
-5,394.777171
3.865
4,607.8001
2,190.935
0.070125
0.5089
0.16378
0.09174
-0.25552
-0.07204
487.6988
1,682.325
0.284735
-0.308251
0.03091
-0.2322
1.99846
-0.35719
84.3962
57.7823
0.03066
-0.25054
1.99844
0.65922
-0.163304
0.128276
0.01203
0.229804
31.7218
42.3365
0.00567
0.968019
BrC1=C(Br)C=C(I)C=C1
-5,383.980108
3.7477
3,374.4798
1,640.7465
0.079239
1.86485
0.150375
0.103035
-0.25341
-0.04734
361.8022
1,586.0545
0.501284
-0.332066
0.03053
-0.25129
1.99874
-0.403793
107.2662
65.4011
0.02787
-0.22995
1.99864
0.626495
-0.239397
0.045092
0.0216
0.186868
30.2602
44.5242
0.00549
3.05647
BrC1=C(C(I)=CC=C1)N(=O)=O
-3,017.699502
10.0837
2,720.7408
1,308.332
0.093188
6.1187
0.177595
0.089005
-0.2666
-0.08859
327.9037
1,207.691
0.385357
-0.39585
0.02928
-0.22591
1.99852
-0.413823
111.3481
73.0935
0.02882
-0.24111
1.99855
0.667873
-0.138246
0.361878
0.00562
0.257586
29.0735
44.3839
0.00583
0.77509
BrC1=C(C=C(I)C=C1)C#N
-2,905.530892
9.7114
3,016.5063
1,086.079
0.088288
5.4836
0.16457
0.09511
-0.25968
-0.06946
307.9159
1,391.538
0.400881
-0.420353
0.02763
-0.21639
1.99862
-0.4191
115.883
64.9726
0.0283
-0.24385
1.99864
0.625865
-0.211125
0.465694
0.0037
0.206043
30.1351
44.1933
0.00555
3.5499
BrC1=C(C=C(I)C=C1)N(=O)=O
-3,017.703953
13.6462
3,242.6032
1,509.1415
0.093236
4.7489
0.17935
0.08163
-0.26098
-0.09772
327.9037
1,356.532
0.405735
-0.41929
0.02823
-0.19343
1.99862
-0.430508
114.509
64.3446
0.02844
-0.2402
1.99865
0.62382
-0.207366
0.488586
0.00378
0.211365
30.1628
44.0316
0.00559
2.19989
BrC1=C(C=CC(I)=C1)C#N
-2,905.531509
8.8599
2,871.5377
1,194.838
0.088281
5.0047
0.16733
0.09788
-0.26521
-0.06945
307.9159
1,626.308
0.637111
-0.455876
0.02702
-0.32431
1.99865
-0.392941
122.3589
56.3665
0.0282
-0.21179
1.99867
0.626967
-0.244344
0.371668
0.00592
0.212726
30.0702
43.5824
0.00554
1.60358
BrC1=C(C=CC=C1I)C#N
-2,905.528782
6.3979
2,339.6786
1,343.838
0.088207
6.0398
0.166755
0.098845
-0.2656
-0.06791
307.9159
1,311.061
0.207546
-0.367143
0.03069
-0.28563
1.99853
-0.438137
90.3669
58.2856
0.03022
-0.26011
1.99848
0.658748
-0.139895
0.140449
0.0219
0.237248
29.8476
43.1131
0.00561
-0.266639
BrC1=C(C=O)C(I)=CC=C1
-2,926.583957
2.408215
2,669.361666
1,122.618693
0.099209
4.922842
0.169359
0.088922
-0.258281
-0.080437
310.9165
1,314.671606
0.573486
-0.465262
0.025661
-0.22221
1.998603
-0.431792
116.775716
53.68395
0.026773
-0.179669
1.998638
0.662417
-0.208394
0.251001
0.004847
0.202348
27.268185
44.829584
0.005037
1.566693
BrC1=C(C=O)C=C(I)C=C1
-2,926.591746
1.932725
3,057.583184
1,434.858011
0.099271
3.783536
0.168873
0.087492
-0.256366
-0.081381
310.9165
1,278.69976
0.413981
-0.407335
0.027728
-0.229516
1.998629
-0.40956
105.575749
64.263063
0.027983
-0.241509
1.998639
0.625667
-0.2423
0.169109
0.005425
0.186243
29.589283
44.615454
0.005474
1.347488
BrC1=C(C=O)C=CC=C1I
-2,926.588701
1.420154
2,436.578107
1,359.367674
0.099233
3.160075
0.170716
0.090814
-0.261531
-0.079902
310.9165
1,170.548425
0.204717
-0.424266
0.029404
-0.248362
1.998492
-0.426345
77.671379
57.122898
0.029947
-0.260504
1.998491
0.660238
-0.165829
0.204631
0.005445
0.21762
28.776633
43.73409
0.005491
1.156171
BrC1=C(CC#N)C=C(I)C=C1
-2,944.789305
5.2149
3,377.8298
1,755.843
0.118154
4.7025
0.14667
0.10659
-0.25326
-0.04008
321.9427
1,534.232
0.475986
-0.322992
0.03115
-0.26859
1.99875
-0.406496
106.1034
65.0957
0.02796
-0.22971
1.99864
0.626731
-0.244613
-0.012263
0.0252
0.178331
29.771
44.7732
0.00542
1.540951
BrC1=C(I)C(=CC=C1)C#N
-2,905.528167
8.0184
2,487.0023
1,250.381
0.088176
5.6202
0.167175
0.099385
-0.26656
-0.06779
307.9159
1,250.381
0.264488
-0.3439
0.03029
-0.24758
1.99852
-0.429713
99.6879
56.2912
0.02989
-0.22758
1.99847
0.685179
-0.097744
0.127118
0.02157
0.280701
27.928
43.0428
0.00574
2.119405
BrC1=C(I)C(=CC=C1)N(=O)=O
-3,017.700213
7.2627
2,874.958325
1,129.693
0.093099
4.8252
0.18031
0.08657
-0.26688
-0.09374
327.9037
1,357.25675
0.24302
-0.454997
0.0288
-0.30415
1.99836
-0.427038
94.951225
66.435725
0.02995
-0.26493
1.9984
0.693833
-0.050587
0.493218
0.00461
0.290557
27.7754
43.229
0.00581
1.192992
BrC1=C(I)C=C(C=C1)C#N
-2,905.530369
3.5299
2,814.3828
1,535.268
0.088216
3.3519
0.16637
0.09891
-0.26528
-0.06746
307.9159
1,291.02
0.2026
-0.35934
0.03077
-0.2898
1.99853
-0.431379
91.9246
59.4666
0.03018
-0.2615
1.99848
0.658118
-0.137953
0.128736
0.02215
0.240274
29.6057
43.2019
0.00563
2.099756
BrC1=C(I)C=C(C=C1)N(=O)=O
-3,017.710875
14.3517
3,367.679225
1,454.575
0.093174
3.5474
0.18496
0.08309
-0.26805
-0.10187
327.9037
1,377.568
0.17347
-0.45203
0.02887
-0.23833
1.99845
-0.443827
89.9022
58.8154
0.03028
-0.26033
1.99849
0.658118
-0.133108
0.663084
0.00273
0.246789
29.7649
42.9529
0.00565
1.368185
BrC1=C(I)C=C(C=O)C=C1
-2,926.592409
4.316198
2,858.926922
1,548.407004
0.099107
2.52367
0.170396
0.092102
-0.262498
-0.078294
310.9165
1,215.680665
0.203736
-0.426101
0.029409
-0.25321
1.998475
-0.425581
83.36613
59.338263
0.029842
-0.260983
1.99847
0.657703
-0.164304
0.206489
0.005514
0.222412
29.142442
43.568395
0.005559
1.106386
BrC1=C(I)C=CC(=C1)C#N
-2,905.530137
1.7573
2,741.8508
1,551.557
0.088238
3.6548
0.16623
0.09865
-0.26488
-0.06758
307.9159
1,373.217
0.369557
-0.339032
0.03034
-0.26991
1.99855
-0.411269
99.1402
52.4341
0.02973
-0.24486
1.99849
0.658118
-0.173783
0.121721
0.0221
0.242877
28.873
43.0647
0.00564
3.207495
BrC1=C(I)C=CC(=C1)N(=O)=O
-3,017.710612
14.7631
3,251.4411
1,445.90775
0.093194
3.8725
0.18569
0.0836
-0.26929
-0.10209
327.9037
1,419.933
0.420286
-0.440549
0.02942
-0.29763
1.99847
-0.413139
104.5739
48.7704
0.02977
-0.24122
1.9985
0.657174
-0.17534
0.465677
0.005
0.2542
28.3465
42.886875
0.00567
1.509581
BrC1=C(I)C=CC(C=O)=C1
-2,926.592054
4.361848
2,777.573827
1,381.587656
0.099166
2.6626
0.170702
0.092246
-0.262948
-0.078455
310.9165
1,597.625929
0.409543
-0.445217
0.028359
-0.293687
1.99849
-0.413802
95.760446
51.330466
0.02939
-0.240438
1.9985
0.656594
-0.192179
0.186759
0.00553
0.231662
28.393741
43.310765
0.00559
3.219933
BrC1=C(I)C=CC=C1N(=O)=O
-3,017.701048
9.1104
2,641.400175
1,422.3445
0.093107
5.2721
0.180285
0.085645
-0.26593
-0.09464
327.9037
1,454.67075
0.214423
-0.435792
0.02991
-0.22663
1.99852
-0.443254
87.089
55.9565
0.03023
-0.25324
1.99852
0.660085
-0.138881
0.382764
0.00485
0.237272
29.8507
42.9091
0.00557
1.647266
BrC1=C(OC2=C(I)C=CC=C2)C=CC(=C1)C#N
-3,211.471096
11.75025
5,951.773976
2,170.877245
0.179409
5.404037
0.154041
0.10035
-0.254392
-0.053691
400.0129
2,220.884333
0.275866
-0.365122
0.029959
-0.301192
1.998633
-0.446168
88.258544
71.525211
0.027189
-0.274652
1.998553
0.683535
-0.174022
0.08661
0.023486
0.19949
24.721742
46.34144
0.005623
0.588984
BrC1=CC(=C(I)C=C1)N(=O)=O
-3,017.703325
11.2969
3,446.956825
1,455.131625
0.093166
4.4281
0.179215
0.082175
-0.26139
-0.09704
327.9037
1,489.470875
0.401288
-0.435793
0.02639
-0.26619
1.99851
-0.410101
120.464013
69.9353
0.02791
-0.24359
1.99857
0.663232
-0.117734
0.595561
0.00349
0.263819
29.4095
43.4459
0.0057
2.739007
BrC1=CC(Br)=C(Br)C=C1I
-7,954.589498
3.7755
5,191.6143
2,011.898
0.070513
0.3272
0.158045
0.098055
-0.2561
-0.05999
440.6983
2,011.898
0.291558
-0.346336
0.03116
-0.25615
1.99852
-0.420619
87.575
60.921
0.02996
-0.25527
1.99846
0.65922
-0.156708
0.07912
0.01783
0.242211
30.1302
43.3882
0.00569
2.688731
BrC1=CC(Br)=C(I)C(Br)=C1
-7,954.587513
4.4463
5,212.8983
1,647.475
0.070402
0.9905
0.16325
0.09569
-0.25894
-0.06756
440.6983
1,523.914
0.056774
-0.364387
0.03085
-0.26487
1.99834
-0.436085
65.1157
57.2182
0.03134
-0.28808
1.99831
0.687225
-0.091855
0.188153
0.01728
0.27407
28.4165
42.5364
0.00578
0.540926
BrC1=CC(Br)=C(I)C=C1
-5,383.979481
5.5009
3,698.4085
1,028.472
0.07919
1.683
0.15294
0.10092
-0.25386
-0.05202
361.8022
1,485.571
0.252799
-0.336897
0.03063
-0.26263
1.99853
-0.417788
84.9437
61.5241
0.02934
-0.26365
1.99847
0.656702
-0.167909
0.063214
0.02049
0.220177
29.1758
43.9411
0.0056
0.731393
BrC1=CC(C=O)=C(I)C=C1
-2,926.591092
2.694021
3,170.630344
1,501.146499
0.09924
3.809074
0.169511
0.087643
-0.257153
-0.081868
310.9165
1,522.178815
0.550633
-0.456626
0.025608
-0.238233
1.998569
-0.427738
116.78002
58.376886
0.026683
-0.19759
1.998609
0.657231
-0.209712
0.247746
0.005152
0.206572
26.25673
45.82259
0.005199
2.094517
BrC1=CC(C=O)=CC(I)=C1
-2,926.593725
3.377027
3,131.440465
1,274.008339
0.099199
2.609289
0.171057
0.091106
-0.262163
-0.079951
310.9165
1,485.211687
0.468843
-0.416722
0.027947
-0.220314
1.99865
-0.41651
108.355702
62.778762
0.028284
-0.227814
1.99866
0.627196
-0.234029
0.174965
0.005415
0.192222
30.308004
44.099668
0.00546
2.822009
BrC1=CC(I)=C(Br)C=C1
-5,383.97952
6.1624
3,879.74865
1,384.108
0.079186
1.46795
0.15514
0.10004
-0.25518
-0.0551
361.8022
1,644.094
0.316197
-0.339123
0.031155
-0.266215
1.99855
-0.419629
84.34195
60.0375
0.02965
-0.249435
1.99847
0.658826
-0.162098
-0.019395
0.017875
0.223941
29.8428
43.4663
0.00559
2.24976
BrC1=CC(I)=C(Br)C=C1I
-5,394.777623
0
3,856.2563
1,499.728
0.070137
0
0.160545
0.094525
-0.25507
-0.06602
487.6988
1,542.578
0.313541
-0.375618
0.03112
-0.23576
1.99848
-0.421916
89.1171
60.0421
0.03013
-0.25313
1.99846
0.656545
-0.161014
0.202928
0.01178
0.241627
30.0529
43.4321
0.00569
1.665667
BrC1=CC(I)=C(C=C1)N(=O)=O
-3,017.704004
5.0936
3,486.9588
1,373.99275
0.093211
3.5565
0.18298
0.08645
-0.26943
-0.09653
327.9037
1,253.01225
0.504376
-0.447198
0.02684
-0.27559
1.99854
-0.408103
120.3675
68.055625
0.02821
-0.22785
1.99858
0.665828
-0.111472
0.478486
0.00421
0.267011
30.0598
42.9635
0.00567
2.663574
BrC1=CC(I)=C(I)C=C1
-2,824.167139
5.7593
3,344.8426
1,682.028
0.078793
1.3976
0.16038
0.09347
-0.25385
-0.06691
408.8027
1,601.931
0.311655
-0.304075
0.03074
-0.24294
1.99848
-0.354028
81.071
56.89
0.03034
-0.24472
1.99845
0.661265
-0.170174
0.032244
0.01171
0.212136
31.4659
42.4037
0.00557
2.861458
BrC1=CC(I)=CC(=C1)C#N
-2,905.531248
9.0344
3,100.2707
1,414.625
0.088226
3.7611
0.16753
0.09875
-0.26628
-0.06878
307.9159
1,233.263
0.468133
-0.436486
0.02782
-0.23726
1.99863
-0.420334
116.5001
62.9286
0.02858
-0.22957
1.99866
0.626337
-0.203421
0.465669
0.00375
0.211722
30.8815
43.6933
0.00554
2.684595
BrC1=CC(I)=CC(=C1)N(=O)=O
-3,017.711587
14.0753
3,508.6359
1,477.07925
0.09316
3.8702
0.18554
0.08198
-0.26752
-0.10356
327.9037
1,167.512
0.440682
-0.44257
0.02797
-0.21461
1.99864
-0.437161
116.0327
62.4774
0.0286
-0.2291
1.99867
0.627439
-0.195442
0.538665
0.00332
0.218675
30.9818
43.4813
0.00557
3.099203
BrC1=CC(I)=CC(Br)=C1
-5,383.981232
0.8486
3,874.6975
1,307.5015
0.079202
0.2772
0.15792
0.10373
-0.26165
-0.05419
361.8022
1,768.973
0.556829
-0.34852
0.02969
-0.24994
1.99876
-0.410638
109.3566
63.8783
0.02812
-0.21616
1.99866
0.627124
-0.228286
0.127201
0.02184
0.194112
31.1075
43.9611
0.00547
0.612104
BrC1=CC(I)=CC(I)=C1
-2,824.169981
0.6482
2,789.588
2,080.881
0.078887
0.2686
0.16252
0.09768
-0.2602
-0.06484
408.8027
1,789.558
0.558426
-0.361502
0.02939
-0.22869
1.99874
-0.404896
107.0855
63.9819
0.02823
-0.21578
1.99865
0.627911
-0.240087
0.132557
0.01403
0.191903
31.1487
43.9588
0.00545
-0.061843
BrC1=CC(I)=CC=C1C=O
-2,926.591908
2.024121
2,932.190865
1,283.064519
0.099322
2.62006
0.172269
0.091435
-0.263704
-0.080835
310.9165
1,607.107402
0.67326
-0.430641
0.026992
-0.26051
1.998659
-0.39987
119.6897
54.84511
0.028034
-0.206662
1.998669
0.627583
-0.264066
0.156463
0.005439
0.201677
29.48693
43.882665
0.00549
2.880722
BrC1=CC2=C(C=CC=C2)C=C1I
-2,966.8396
14.0919
3,664.865
1,422.534
0.137707
3.8486
0.145325
0.089195
-0.23452
-0.05613
332.9659
1,641.386
0.311263
-0.349147
0.03141
-0.29314
1.9986
-0.434183
72.4241
64.1087
0.02911
-0.25769
1.99849
0.657489
-0.203247
-0.160403
0.01591
0.201689
29.4712
44.0591
0.00546
1.422787
BrC1=CC2=CC=C(I)C=C2C=C1
-2,966.843331
1.2135
4,857.2609
1,796.441
0.137778
0.179
0.14582
0.08909
-0.23491
-0.05673
332.9659
1,319.834
0.533035
-0.401428
0.02759
-0.18564
1.99865
-0.417859
97.1291
66.3681
0.02735
-0.2296
1.99866
0.626967
-0.298828
0.270159
0.00473
0.155306
29.5215
44.9497
0.00531
1.456683
BrC1=CC=C(C#N)C(I)=C1
-2,905.531222
5.6981
3,078.8638
1,424.969
0.088245
4.5464
0.168
0.09884
-0.26684
-0.06916
307.9159
1,112.171
0.519633
-0.445128
0.0262
-0.23014
1.99859
-0.408232
122.8424
59.091
0.02835
-0.19315
1.99864
0.656702
-0.164048
0.590453
0.00356
0.251585
29.5648
43.4956
0.00568
2.414141
BrC1=CC=C(C=C1)C(=O)C1=C(I)C=CC=C1
-3,157.383912
6.0862
6,666.7225
2,240.446
0.185616
3.95225
0.166165
0.090035
-0.2562
-0.07613
387.0141
1,983.3455
0.467828
-0.399395
0.02765
-0.21273
1.99855
-0.411621
105.83595
67.3529
0.02677
-0.21322
1.99858
0.699969
-0.235513
0.207937
0.00533
0.177106
24.4946
45.0417
0.0052
1.54463
BrC1=CC=C(C=C1)C(=O)C1=CC=C(I)C=C1
-3,157.387267
0.2192
8,741.7385
1,895.5065
0.185871
2.2587
0.167545
0.089785
-0.25733
-0.07776
387.0141
1,875.3415
0.604247
-0.408787
0.02704
-0.24132
1.99866
-0.39416
110.5494
57.63225
0.02745
-0.21566
1.99867
0.626888
-0.29248
0.152687
0.00534
0.16722
29.0073
44.6323
0.00534
3.439785
BrC1=CC=C(C=C1)C1=CC=C(I)C=C1
-3,044.158918
9.8242
7,650.7663
1,567.379
0.174068
0.1523
0.14038
0.09602
-0.2364
-0.04436
359.0037
1,645.7475
0.49667
-0.304791
0.03103
-0.25246
1.99876
-0.399447
96.1111
65.217
0.0271
-0.23087
1.99864
0.623348
-0.303224
-0.150075
0.02335
0.145235
28.9117
45.3487
0.00528
1.750658
BrC1=CC=C(C=C1)C1=CC=CC(I)=C1
-3,044.158911
5.564
6,947.2258
1,743.459
0.174067
2.1322
0.14309
0.09811
-0.2412
-0.04498
359.0037
1,502.982
0.536519
-0.356091
0.03011
-0.24102
1.99872
-0.413082
96.11
64.5335
0.0277
-0.22081
1.99865
0.628147
-0.281393
-0.015345
0.0185
0.143493
29.3509
45.118
0.00523
1.286418
BrC1=CC=C(C=O)C(I)=C1
-2,926.591445
2.033882
3,138.71642
1,396.419954
0.09921
2.346729
0.172447
0.091611
-0.264058
-0.080836
310.9165
1,274.215215
0.647018
-0.459103
0.025929
-0.224727
1.998578
-0.429181
115.753401
57.398768
0.026986
-0.182765
1.998619
0.658636
-0.207115
0.250495
0.005139
0.208592
26.903572
45.388482
0.005203
2.735474
BrC1=CC=C(I)C(=C1)C#N
-2,905.530399
7.1956
3,151.7201
1,399.087
0.088208
5.2435
0.164855
0.095455
-0.26031
-0.0694
307.9159
1,506.709
0.425087
-0.432511
0.02648
-0.2264
1.9986
-0.408073
123.8981
60.4149
0.02805
-0.20739
1.99864
0.6545
-0.16779
0.493292
0.00437
0.248261
28.8629
43.921
0.0057
1.715747
BrC1=CC=C(I)C2=C1C=CC=C2
-2,966.840864
0.9824
3,567.2785
1,687.808
0.137921
0.9151
0.146745
0.086375
-0.23312
-0.06037
332.9659
2,154.648
0.481996
-0.484885
0.02644
-0.22685
1.99859
-0.458935
77.403
62.3792
0.02641
-0.2001
1.99862
0.656545
-0.250303
0.26935
0.0058
0.175018
26.9025
45.9691
0.00514
1.869507
BrC1=CC=C(I)C=C1
-2,813.369307
5.6184
2,609.7792
951.574
0.087925
0.1827
0.142815
0.106415
-0.24923
-0.0364
282.9061
1,019.544
0.467311
-0.311131
0.03095
-0.27016
1.99875
-0.398409
102.7789
65.8511
0.02734
-0.23648
1.99865
0.624292
-0.253888
-0.056403
0.02519
0.161248
29.1871
45.1224
0.00537
0.990085
BrC1=CC=C(I)C=C1CC1=CC=C2OCCOC2=C1
-3,311.044342
27.918106
8,504.439122
2,348.346759
0.252444
2.322593
0.127502
0.091923
-0.219426
-0.035579
431.0671
2,366.884641
0.523389
-0.344123
0.031017
-0.311706
1.998754
-0.408499
98.274605
65.969392
0.027745
-0.224684
1.998631
0.627378
-0.271305
-0.422195
0.01648
0.157685
29.412606
45.263739
0.005325
0.9436
BrC1=CC=C(OCC2=CC=CC=C2)C(I)=C1
-3,158.554568
9.535724
8,193.323856
2,562.051323
0.209452
3.77949
0.1384
0.098965
-0.237365
-0.039436
389.0299
2,034.182269
0.244126
-0.381414
0.031686
-0.28635
1.998762
-0.48825
76.819589
75.506261
0.027184
-0.27036
1.998625
0.650997
-0.188544
-0.16557
0.017968
0.187197
25.791161
46.412769
0.005694
0.892974
BrC1=CC=CC(=C1)C1=CC=C(I)C=C1
-3,044.158854
9.2884
6,708.88865
1,588.47
0.174069
2.13545
0.14258
0.0981
-0.24068
-0.04448
359.0037
1,875.543
0.500992
-0.306362
0.03094
-0.25396
1.99876
-0.398986
96.9092
64.8987
0.02713
-0.23032
1.99865
0.626888
-0.299466
-0.119329
0.02392
0.146556
28.9652
45.3082
0.00529
1.702122
BrC1=CC=CC(Br)=C1I
-5,383.976303
5.1278
3,208.7009
1,404.827
0.079116
3.1489
0.16176
0.09961
-0.26137
-0.06215
361.8022
1,262.5655
0.098573
-0.361808
0.03037
-0.26887
1.99834
-0.435593
60.6123
57.1712
0.03094
-0.28375
1.99831
0.686595
-0.096645
0.178313
0.0189
0.254106
28.0365
42.7363
0.0057
0.91401
BrC1=CC=CC(I)=C1
-2,813.36918
4.6719
2,326.0895
1,151.469
0.087895
2.0319
0.14899
0.10624
-0.25523
-0.04275
282.9061
817.71
0.519048
-0.330034
0.0302
-0.26216
1.99876
-0.402801
102.2642
64.4185
0.02765
-0.22252
1.99865
0.627911
-0.251233
0.017311
0.02378
0.16464
29.9265
44.6545
0.00536
1.440084
BrC1=CC=CC(I)=C1C#N
-2,905.529467
7.81355
2,603.64755
1,338.961
0.088213
6.97155
0.167678
0.097628
-0.265305
-0.07005
307.9159
1,341.037
0.466728
-0.443895
0.026665
-0.23846
1.99862
-0.408527
122.55785
57.18825
0.02819
-0.191795
1.99865
0.657882
-0.167689
0.48235
0.0045
0.249715
29.92175
43.20875
0.00562
0.380876
BrC1=CC=CC2=CC=CC(I)=C12
-2,966.824988
3.9051
3,047.5294
1,629.551
0.137678
4.4408
0.144385
0.084595
-0.22898
-0.05979
332.9659
1,459.806
0.408476
-0.45016
0.02647
-0.24261
1.99865
-0.444219
86.4242
67.5709
0.02565
-0.20201
1.99864
0.668266
-0.223197
0.151204
0.00911
0.170904
28.2995
43.0056
0.00493
0.341785
BrC1=CC=CC=C1I
-2,813.366942
6.2459
1,799.9983
1,107.645
0.08787
3.2434
0.151355
0.104035
-0.25539
-0.04732
282.9061
1,138.413
0.286051
-0.334114
0.03041
-0.26338
1.99853
-0.416313
78.384
61.2751
0.02903
-0.25801
1.99846
0.657332
-0.178198
0.040249
0.02137
0.196234
28.79
44.1516
0.00549
1.704241
BrC1=CN=C(OC2=CC=C(I)C=C2)N=C1
-3,151.388481
5.4801
7,797.0288
1,895.093
0.15471
1.9127
0.15451
0.09653
-0.25104
-0.05798
376.9787
2,127.145
0.446279
-0.386525
0.02769
-0.2151
1.99865
-0.397357
97.5864
68.1812
0.02708
-0.2395
1.99865
0.625787
-0.253999
0.23229
0.00504
0.153674
29.3252
45.1634
0.00532
1.706175
BrCC(=O)C1=C(I)C=CC=C1
-2,965.84694
3.120763
3,075.816282
1,397.720229
0.129291
4.742467
0.16281
0.094939
-0.257749
-0.067871
324.9433
1,442.564952
0.507145
-0.430772
0.02678
-0.228585
1.99856
-0.412298
110.508925
66.301354
0.027208
-0.199537
1.998599
0.674159
-0.211078
0.24325
0.005071
0.184868
27.467808
44.92154
0.005297
1.113386
BrCC(=O)C1=CC(I)=CC=C1
-2,965.854231
2.792109
3,979.858929
1,561.835804
0.129583
4.310727
0.168556
0.090139
-0.258695
-0.078417
324.9433
1,502.963742
0.426547
-0.415973
0.027748
-0.222505
1.998642
-0.41823
100.046713
63.938356
0.02802
-0.233162
1.998652
0.62685
-0.250257
0.15233
0.005289
0.16531
29.567595
44.69985
0.00534
3.335188
BrCC(=O)C1=CC=C(I)C=C1
-2,965.85465
2.970906
4,341.739922
1,701.312282
0.129568
3.500247
0.169071
0.090828
-0.259898
-0.078243
324.9433
1,518.692153
0.623948
-0.419953
0.026716
-0.255176
1.998656
-0.395195
114.66966
55.280837
0.027571
-0.211623
1.99867
0.627202
-0.284789
0.139001
0.005319
0.175527
28.896403
44.450717
0.00537
1.808719
BrCC1=C(Br)C(I)=CC=C1
-5,423.239217
6.2642
3,417.232675
1,596.873
0.1094
3.882275
0.15439
0.10387
-0.25826
-0.05052
375.829
1,489.81975
0.274846
-0.342385
0.03068
-0.26251
1.99855
-0.42187
77.8986
58.689
0.0297
-0.25136
1.99849
0.65859
-0.173954
0.073239
0.02139
0.207773
29.6972
43.6467
0.00547
-0.17761
BrCC1=C(Br)C=CC(I)=C1
-5,423.242118
3.7355
3,951.9175
1,677.35375
0.109461
2.2897
0.151305
0.100745
-0.25205
-0.05056
375.829
1,509.6185
0.473022
-0.340656
0.03041
-0.24711
1.99871
-0.405726
104.3613
65.6595
0.02794
-0.23183
1.99864
0.62618
-0.249338
0.086191
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BrCC1=C(I)C(=CC=C1)N(=O)=O
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BrCC1=C(I)C(Br)=CC=C1
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BrCC1=C(I)C=CC(Br)=C1
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BrCC1=C(I)C=CC=C1
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BrCC1=CC(CBr)=CC(I)=C1
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BrCC1=CC(I)=C(CBr)C=C1
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BrCC1=CC(I)=CC=C1
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BrCC1=CC=C(Br)C=C1I
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BrCC1=CC=C(C=C1I)C#N
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BrCC1=CC=C(C=C1I)N(=O)=O
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BrCC1=CC=C(I)C=C1
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BrCC1=CC=C(I)C=C1Br
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BrCC1=CC=C(I)C=C1N(=O)=O
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BrCCC1=CC=CC=C1I
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CC(=C)C1=CC=C(I)C=C1
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