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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 datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
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 | 0.02187 | 0.175408 | 29.875 | 44.8539 | 0.00541 | 1.626733 |
BrCC1=C(I)C(=CC=C1)N(=O)=O | -3,056.962422 | 7.7209 | 3,513.486833 | 1,493.500667 | 0.123373 | 5.6342 | 0.179115 | 0.087305 | -0.26642 | -0.09181 | 341.9305 | 1,305.43 | 0.392527 | -0.471392 | 0.02601 | -0.26099 | 1.99846 | -0.435551 | 107.4875 | 66.9218 | 0.02758 | -0.21743 | 1.99851 | 0.708936 | -0.095394 | 0.499454 | 0.00487 | 0.265262 | 23.981 | 45.1462 | 0.00558 | 0.665221 |
BrCC1=C(I)C(Br)=CC=C1 | -5,423.238058 | 6.7425 | 3,910.9856 | 1,634.321 | 0.109395 | 3.8065 | 0.154945 | 0.103915 | -0.25886 | -0.05103 | 375.829 | 1,688.7985 | 0.254233 | -0.362108 | 0.0294 | -0.24576 | 1.99848 | -0.44507 | 74.6903 | 56.9149 | 0.02864 | -0.23525 | 1.99842 | 0.703823 | -0.144435 | 0.077864 | 0.02036 | 0.22713 | 24.2077 | 44.8638 | 0.00544 | -0.426736 |
BrCC1=C(I)C=CC(Br)=C1 | -5,423.241214 | 5.3511 | 4,415.6379 | 1,569.78275 | 0.109443 | 2.1998 | 0.151695 | 0.100825 | -0.25252 | -0.05087 | 375.829 | 1,638.46075 | 0.419892 | -0.367882 | 0.02876 | -0.23311 | 1.99864 | -0.426909 | 98.2807 | 61.4791 | 0.02693 | -0.21357 | 1.99858 | 0.674245 | -0.221706 | 0.126708 | 0.01977 | 0.192059 | 25.8088 | 45.6452 | 0.0053 | 1.166947 |
BrCC1=C(I)C=CC=C1 | -2,852.627917 | 6.771 | 2,290.99585 | 1,652.5035 | 0.118103 | 3.462625 | 0.14923 | 0.1055 | -0.25473 | -0.04373 | 296.9329 | 1,509.17425 | 0.460238 | -0.340164 | 0.02939 | -0.24707 | 1.99869 | -0.425602 | 90.9214 | 60.8012 | 0.02666 | -0.20488 | 1.99858 | 0.674245 | -0.236614 | 0.004537 | 0.02474 | 0.164973 | 25.3706 | 45.8799 | 0.00515 | 1.484135 |
BrCC1=CC(CBr)=CC(I)=C1 | -5,462.500173 | 5.27021 | 5,506.101364 | 1,870.288012 | 0.139564 | 2.478089 | 0.154419 | 0.102176 | -0.256595 | -0.052243 | 389.8558 | 1,740.314531 | 0.491806 | -0.400546 | 0.028531 | -0.197392 | 1.99866 | -0.413068 | 101.094897 | 64.606886 | 0.02821 | -0.220792 | 1.99866 | 0.625138 | -0.254188 | 0.37548 | 0.006763 | 0.165297 | 30.068045 | 44.794324 | 0.00533 | 1.751947 |
BrCC1=CC(I)=C(CBr)C=C1 | -5,462.500331 | 4.983839 | 5,653.008911 | 1,650.383937 | 0.139576 | 3.352404 | 0.158075 | 0.098923 | -0.256998 | -0.059152 | 389.8558 | 1,910.792909 | 0.454989 | -0.440762 | 0.026647 | -0.193986 | 1.998565 | -0.431993 | 93.772817 | 60.483281 | 0.02725 | -0.201255 | 1.99859 | 0.675077 | -0.227745 | 0.481899 | 0.004214 | 0.180838 | 25.973781 | 45.581478 | 0.0052 | 1.868153 |
BrCC1=CC(I)=CC=C1 | -2,852.627896 | 5.548 | 2,936.97215 | 1,195.256 | 0.11808 | 2.77825 | 0.148705 | 0.105155 | -0.25386 | -0.04355 | 296.9329 | 1,559.03 | 0.489646 | -0.325269 | 0.03076 | -0.2682 | 1.99875 | -0.403867 | 97.8151 | 64.988 | 0.02768 | -0.22477 | 1.99865 | 0.626337 | -0.264466 | -0.006466 | 0.02614 | 0.149138 | 29.4052 | 45.0736 | 0.00527 | 3.227224 |
BrCC1=CC=C(Br)C=C1I | -5,423.241281 | 5.4509 | 4,676.4655 | 1,900.1255 | 0.109395 | 2.6038 | 0.154295 | 0.103175 | -0.25747 | -0.05112 | 375.829 | 1,615.1065 | 0.489782 | -0.348777 | 0.02925 | -0.24209 | 1.9987 | -0.429858 | 97.5421 | 59.8931 | 0.02722 | -0.19877 | 1.99859 | 0.675818 | -0.216803 | 0.028745 | 0.02227 | 0.195363 | 26.4899 | 45.1602 | 0.00528 | 1.218724 |
BrCC1=CC=C(C=C1I)C#N | -2,944.791914 | 8.3885 | 3,427.5171 | 1,245.0985 | 0.118412 | 4.6203 | 0.16965 | 0.09528 | -0.26493 | -0.07437 | 321.9427 | 1,671.99 | 0.369329 | -0.468989 | 0.02607 | -0.22279 | 1.99855 | -0.440512 | 105.1013 | 59.906 | 0.02775 | -0.21329 | 1.99859 | 0.67511 | -0.190718 | 0.589759 | 0.0027 | 0.212148 | 26.2585 | 44.9173 | 0.00533 | 2.120328 |
BrCC1=CC=C(C=C1I)N(=O)=O | -3,056.97243 | 13.8375 | 4,053.514175 | 1,466.53675 | 0.123363 | 4.764725 | 0.18491 | 0.08182 | -0.26673 | -0.10309 | 341.9305 | 1,692.15775 | 0.334452 | -0.468852 | 0.02634 | -0.19961 | 1.99856 | -0.453227 | 102.9676 | 59.1657 | 0.02782 | -0.21307 | 1.9986 | 0.675503 | -0.183159 | 0.640747 | 0.00221 | 0.219202 | 26.4687 | 44.6324 | 0.00536 | 1.996512 |
BrCC1=CC=C(I)C=C1 | -2,852.628039 | 5.816 | 3,279.40025 | 1,473.2795 | 0.118069 | 2.3126 | 0.14741 | 0.10382 | -0.25123 | -0.04359 | 296.9329 | 1,507.945 | 0.520672 | -0.313262 | 0.03061 | -0.26475 | 1.99876 | -0.398628 | 100.0619 | 63.9277 | 0.0272 | -0.22703 | 1.99865 | 0.624607 | -0.279728 | -0.042468 | 0.02607 | 0.150917 | 29.1013 | 45.1445 | 0.0053 | 0.827206 |
BrCC1=CC=C(I)C=C1Br | -5,423.242122 | 4.5561 | 3,988.2734 | 1,496.333 | 0.109411 | 2.7232 | 0.1533 | 0.1027 | -0.256 | -0.0506 | 375.829 | 1,627.262 | 0.552277 | -0.328741 | 0.03025 | -0.25972 | 1.99875 | -0.404182 | 106.3426 | 63.23 | 0.02775 | -0.22158 | 1.99865 | 0.625472 | -0.258635 | 0.028762 | 0.02394 | 0.17993 | 30.244 | 44.4866 | 0.00543 | 1.311885 |
BrCC1=CC=C(I)C=C1N(=O)=O | -3,056.968051 | 15.005139 | 3,865.379743 | 1,525.544803 | 0.123471 | 5.134893 | 0.182359 | 0.081561 | -0.26392 | -0.100799 | 341.9305 | 1,579.945648 | 0.434149 | -0.433456 | 0.027664 | -0.205837 | 1.998614 | -0.432225 | 113.473352 | 62.320985 | 0.028366 | -0.234874 | 1.99865 | 0.625056 | -0.222785 | 0.561019 | 0.002989 | 0.205399 | 30.127885 | 44.00203 | 0.00554 | 2.215916 |
BrCCC1=CC=CC=C1I | -2,891.88466 | 5.189815 | 2,761.669228 | 1,443.426887 | 0.148191 | 2.086674 | 0.142372 | 0.108806 | -0.251178 | -0.033565 | 310.9597 | 1,743.761644 | 0.457218 | -0.340603 | 0.029188 | -0.243258 | 1.998688 | -0.432979 | 80.298726 | 62.987255 | 0.026142 | -0.208761 | 1.99857 | 0.68183 | -0.265276 | -0.051234 | 0.023981 | 0.140191 | 25.653265 | 46.390852 | 0.004899 | 0.973666 |
CC(=C)C1=CC=C(I)C=C1 | -359.314116 | 11.535542 | 2,507.320926 | 1,560.953408 | 0.161605 | 2.3043 | 0.13519 | 0.099515 | -0.234705 | -0.035675 | 244.0746 | 1,312.883124 | 0.480894 | -0.302958 | 0.03128 | -0.24674 | 1.99876 | -0.402222 | 92.737958 | 66.237292 | 0.02703 | -0.231385 | 1.99864 | 0.625157 | -0.295107 | -0.177346 | 0.0232 | 0.138792 | 28.63125 | 45.52275 | 0.00526 | 3.445649 |
CC(=O)C1=C(Br)C=CC(I)=C1 | -2,965.852491 | 2.8093 | 3,371.35075 | 1,342.6915 | 0.128838 | 3.5015 | 0.160645 | 0.093425 | -0.25407 | -0.06722 | 324.9433 | 1,512.6525 | 0.454578 | -0.408466 | 0.02777 | -0.23048 | 1.99863 | -0.410514 | 104.0465 | 65.0031 | 0.02794 | -0.23674 | 1.99863 | 0.624607 | -0.251471 | 0.160657 | 0.00545 | 0.178117 | 29.5975 | 44.7959 | 0.00543 | 1.40519 |
CC(=O)C1=C(F)C(I)=CC=C1F | -593.582934 | 2.838679 | 2,589.057296 | 1,256.951345 | 0.1229 | 4.284997 | 0.160778 | 0.095032 | -0.25581 | -0.065746 | 282.0282 | 1,533.105267 | 0.133452 | -0.533153 | 0.027067 | -0.326243 | 1.998575 | -0.534898 | 80.767351 | 83.479252 | 0.027564 | -0.334189 | 1.998575 | 0.643318 | -0.140077 | 0.192349 | 0.006055 | 0.214905 | 26.62586 | 46.274353 | 0.006041 | 0.945786 |
CC(=O)C1=C(I)C=CC(F)=C1 | -494.409507 | 1.988379 | 2,244.913279 | 1,258.822244 | 0.129758 | 3.612719 | 0.153817 | 0.099201 | -0.253018 | -0.054616 | 264.0377 | 1,401.916397 | 0.372225 | -0.433674 | 0.026669 | -0.247498 | 1.998552 | -0.425162 | 102.126291 | 75.405308 | 0.02655 | -0.227083 | 1.998584 | 0.671829 | -0.196564 | 0.194414 | 0.005352 | 0.184957 | 27.037111 | 45.215592 | 0.005277 | 1.195272 |
CC(=O)C1=C(I)C=CC=C1 | -395.237515 | 1.85745 | 1,825.6018 | 1,191.8855 | 0.137374 | 3.8798 | 0.156825 | 0.100125 | -0.25695 | -0.0567 | 246.0472 | 1,353.7465 | 0.525409 | -0.429963 | 0.02643 | -0.23495 | 1.99856 | -0.416486 | 106.65615 | 67.10895 | 0.02621 | -0.20519 | 1.9986 | 0.672278 | -0.232749 | 0.14611 | 0.00537 | 0.170507 | 26.6705 | 44.83935 | 0.00508 | 1.298158 |
CC(=O)C1=C(N)C(I)=CC(Br)=C1 | -3,021.1701 | 2.747257 | 3,962.68597 | 1,187.005808 | 0.147285 | 1.164351 | 0.1439 | 0.07743 | -0.22133 | -0.06647 | 339.9579 | 1,366.859121 | 0.227762 | -0.463854 | 0.02699 | -0.25805 | 1.99866 | -0.472155 | 59.820341 | 79.388667 | 0.02602 | -0.27354 | 1.99865 | 0.653556 | -0.230306 | 0.222896 | 0.00556 | 0.183703 | 25.389003 | 47.386694 | 0.00535 | 1.365499 |
CC(=O)C1=C(O)C=C(I)C=C1 | -470.424474 | 3.940701 | 2,652.375296 | 1,318.437214 | 0.142936 | 4.3258 | 0.15869 | 0.08787 | -0.24656 | -0.07082 | 262.0466 | 1,640.006845 | 0.798434 | -0.441486 | 0.02775 | -0.29396 | 1.99872 | -0.406438 | 118.162294 | 54.870003 | 0.02753 | -0.19264 | 1.99868 | 0.627596 | -0.289954 | 0.177077 | 0.00558 | 0.169436 | 29.2191 | 44.4107 | 0.00532 | 3.195311 |
CC(=O)C1=CC(Br)=CC(I)=C1 | -2,965.859223 | 4.858154 | 3,643.087462 | 1,796.342656 | 0.128774 | 3.065891 | 0.166309 | 0.093794 | -0.260103 | -0.072515 | 324.9433 | 1,857.836757 | 0.484401 | -0.4217 | 0.027939 | -0.216544 | 1.99865 | -0.422148 | 104.565456 | 63.413878 | 0.02828 | -0.224854 | 1.998655 | 0.626775 | -0.243125 | 0.165841 | 0.005365 | 0.185248 | 30.394427 | 44.233433 | 0.005425 | 0.153318 |
CC(=O)C1=CC(Cl)=C(C)C(I)=C1O | -969.167555 | 4.8229 | 3,494.608209 | 1,611.996154 | 0.164068 | 3.822201 | 0.157705 | 0.082235 | -0.23994 | -0.07547 | 310.5185 | 1,787.212759 | 0.157687 | -0.515582 | 0.02682 | -0.25676 | 1.9986 | -0.524636 | 61.902786 | 72.0471 | 0.02596 | -0.27923 | 1.99858 | 0.684707 | -0.181783 | 0.306786 | 0.0052 | 0.19867 | 22.007899 | 47.497501 | 0.00544 | -2.128468 |
CC(=O)C1=CC(I)=C(Br)C=C1 | -2,965.857638 | 5.762209 | 3,505.981394 | 1,888.20498 | 0.128755 | 3.132844 | 0.165755 | 0.094798 | -0.260553 | -0.070957 | 324.9433 | 1,520.942526 | 0.225184 | -0.432327 | 0.029375 | -0.250504 | 1.99847 | -0.432102 | 79.647178 | 60.065664 | 0.029822 | -0.258516 | 1.998465 | 0.658788 | -0.172415 | 0.197196 | 0.00548 | 0.215629 | 29.193087 | 43.711869 | 0.00553 | 1.319074 |
CC(=O)C1=CC(I)=C(C=C1)C(O)=O | -583.658826 | 6.918767 | 3,300.813179 | 1,729.986412 | 0.15529 | 3.548728 | 0.172042 | 0.088463 | -0.260505 | -0.083579 | 290.057 | 1,768.508776 | 0.46553 | -0.425174 | 0.026875 | -0.199784 | 1.998617 | -0.420178 | 112.655523 | 62.48017 | 0.027438 | -0.200552 | 1.998623 | 0.666931 | -0.186459 | 0.186136 | 0.005327 | 0.203947 | 28.818943 | 43.785556 | 0.005351 | 2.859359 |
CC(=O)C1=CC(I)=C(O)C=C1 | -470.414021 | 3.903935 | 2,523.312693 | 1,306.567355 | 0.143215 | 4.225033 | 0.150717 | 0.095224 | -0.245941 | -0.055494 | 262.0466 | 1,458.388741 | 0.18372 | -0.48852 | 0.026535 | -0.287145 | 1.998607 | -0.490566 | 65.038231 | 79.551952 | 0.026899 | -0.300113 | 1.998604 | 0.649429 | -0.218015 | 0.163098 | 0.005468 | 0.180984 | 25.063431 | 47.309022 | 0.005494 | -0.441417 |
CC(=O)C1=CC(I)=CC(C)=C1N | -489.816615 | 4.985914 | 2,908.907121 | 1,328.584387 | 0.185442 | 1.307919 | 0.134245 | 0.078345 | -0.21259 | -0.0559 | 275.0886 | 1,555.414032 | 0.085908 | -0.399458 | 0.02848 | -0.16865 | 1.99861 | -0.441213 | 60.652719 | 86.058683 | 0.0275 | -0.26831 | 1.99861 | 0.625708 | -0.268457 | 0.231906 | 0.00471 | 0.130154 | 28.9198 | 46.2269 | 0.00527 | -1.113617 |
CC(=O)C1=CC(I)=CC=C1 | -395.246421 | 4.130867 | 2,225.233664 | 1,431.337962 | 0.137539 | 3.528656 | 0.160791 | 0.095668 | -0.256459 | -0.065123 | 246.0472 | 1,264.558737 | 0.446676 | -0.412752 | 0.027482 | -0.220969 | 1.99864 | -0.414963 | 96.852017 | 64.308658 | 0.027782 | -0.231878 | 1.99865 | 0.627008 | -0.262874 | 0.136546 | 0.00524 | 0.155353 | 29.221606 | 44.928955 | 0.005305 | 2.527213 |
CC(=O)C1=CC(I)=CC=C1N | -450.557089 | 4.277047 | 2,524.097514 | 1,175.362608 | 0.155838 | 0.785622 | 0.13638 | 0.07861 | -0.21499 | -0.05777 | 261.0618 | 1,389.046844 | 0.058023 | -0.397396 | 0.02817 | -0.17527 | 1.99861 | -0.441151 | 62.415993 | 85.724211 | 0.02726 | -0.27842 | 1.99861 | 0.624292 | -0.257795 | 0.239245 | 0.0047 | 0.133475 | 28.725499 | 46.164699 | 0.00531 | 1.788251 |
CC(=O)C1=CC(I)=CC=C1O | -470.423731 | 6.549798 | 2,504.823514 | 1,359.361415 | 0.143095 | 2.346915 | 0.154125 | 0.082855 | -0.23698 | -0.07127 | 262.0466 | 1,313.539143 | 0.153981 | -0.404921 | 0.02827 | -0.17826 | 1.99862 | -0.436565 | 78.5962 | 79.493988 | 0.02763 | -0.26732 | 1.99863 | 0.625551 | -0.233248 | 0.347007 | 0.00394 | 0.154759 | 29.257099 | 45.455101 | 0.00536 | 1.078789 |
CC(=O)C1=CC=C(I)C(Br)=C1 | -2,965.857411 | 5.692503 | 3,375.259006 | 1,602.244512 | 0.12872 | 2.915777 | 0.165963 | 0.094909 | -0.260872 | -0.071055 | 324.9433 | 1,411.98463 | 0.384937 | -0.45085 | 0.028321 | -0.298625 | 1.99847 | -0.418487 | 92.202108 | 53.374442 | 0.02933 | -0.24347 | 1.998485 | 0.657072 | -0.192125 | 0.178902 | 0.00551 | 0.224911 | 28.5265 | 43.574296 | 0.005575 | 0.733537 |
CC(=O)C1=CC=C(I)C(F)=C1F | -593.581911 | 4.1635 | 2,795.6133 | 1,686.805 | 0.123087 | 1.0324 | 0.16727 | 0.09673 | -0.264 | -0.07054 | 282.0282 | 1,070.472 | 0.437464 | -0.555722 | 0.02645 | -0.35082 | 1.99861 | -0.524089 | 103.3381 | 69.7386 | 0.02753 | -0.29779 | 1.99862 | 0.643565 | -0.1675 | 0.18533 | 0.006 | 0.233938 | 26.1446 | 45.6399 | 0.00606 | 0.837232 |
CC(=O)C1=CC=C(I)C=C1 | -395.246677 | 4.8624 | 2,446.2908 | 1,534.814 | 0.137483 | 3.111 | 0.161 | 0.0963 | -0.2573 | -0.0647 | 246.0472 | 1,147.071 | 0.597527 | -0.427172 | 0.02643 | -0.26719 | 1.99865 | -0.396789 | 109.9245 | 57.2357 | 0.02742 | -0.21467 | 1.99867 | 0.625708 | -0.28238 | 0.119297 | 0.00527 | 0.165204 | 28.6174 | 44.7429 | 0.00534 | 2.116834 |
CC(=O)C1=CC=C(N)C(I)=C1 | -450.555414 | 3.049034 | 2,549.962479 | 1,532.169349 | 0.155827 | 5.275335 | 0.13702 | 0.088218 | -0.225238 | -0.048802 | 261.0618 | 1,463.21349 | 0.117516 | -0.4685 | 0.025499 | -0.264107 | 1.99862 | -0.470988 | 54.976813 | 82.177176 | 0.025833 | -0.278789 | 1.998614 | 0.653141 | -0.252581 | 0.138859 | 0.00527 | 0.156199 | 24.656368 | 47.727802 | 0.005253 | 0.206985 |
CC(=O)C1=CC=C2C=CC=CC2=C1I | -548.709533 | 7.1859 | 3,261.11045 | 1,969.396 | 0.186839 | 4.41575 | 0.146195 | 0.088955 | -0.23515 | -0.05724 | 296.107 | 1,643.876 | 0.479549 | -0.465965 | 0.02715 | -0.18876 | 1.99855 | -0.488444 | 79.80695 | 68.79395 | 0.02583 | -0.17857 | 1.99855 | 0.704531 | -0.246843 | 0.168203 | 0.01029 | 0.182694 | 22.5906 | 47.014 | 0.00503 | 1.155353 |
CC(=O)CC(=O)NC1=CC=C(I)C=C1 | -603.051479 | 15.83305 | 5,180.561353 | 1,697.845847 | 0.197405 | 5.412937 | 0.130765 | 0.099795 | -0.23056 | -0.03097 | 303.099 | 1,917.114296 | 0.386171 | -0.296078 | 0.03165 | -0.24903 | 1.99876 | -0.405054 | 83.3174 | 73.84945 | 0.02684 | -0.248335 | 1.99863 | 0.624567 | -0.287736 | -0.203187 | 0.02287 | 0.134489 | 28.8679 | 45.75035 | 0.00528 | -1.227961 |
CC(=O)CC1=C(I)C=CC=C1 | -434.500699 | 2.910853 | 2,214.327855 | 1,837.381111 | 0.166858 | 3.490749 | 0.141961 | 0.108196 | -0.250158 | -0.033765 | 260.074 | 1,747.892674 | 0.446565 | -0.418929 | 0.02633 | -0.207299 | 1.998587 | -0.429445 | 81.886983 | 61.536515 | 0.026301 | -0.20793 | 1.998577 | 0.68774 | -0.263159 | 0.13254 | 0.005709 | 0.142853 | 25.322642 | 46.26386 | 0.005077 | 0.182109 |
CC(=O)CC1=CC=C(I)C=C1 | -434.499641 | 3.59268 | 3,047.942399 | 1,455.107296 | 0.166838 | 4.308601 | 0.138414 | 0.106208 | -0.244622 | -0.032205 | 260.074 | 1,620.227978 | 0.480877 | -0.4 | 0.027064 | -0.231403 | 1.99864 | -0.399878 | 92.492378 | 67.131933 | 0.026979 | -0.232165 | 1.998644 | 0.625981 | -0.282142 | 0.142628 | 0.00529 | 0.13517 | 28.860053 | 45.540998 | 0.005236 | 0.265711 |
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