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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 18 new columns ({'HOMO/LUMO+1', 'HOMO-1/LUMO+2', 'HOMO-2/LUMO+3', 'HOMO/LUMO+2', 'HOMO/LUMO', 'mulliken_quadrupoles', 'HOMO-1/LUMO+1', 'HOMO-2/LUMO', 'HOMO-1/LUMO', 'HOMO/LUMO+3', 'mulliken_dipole_tot', 'HOMO-3/LUMO+2', 'HOMO-3/LUMO+3', 'HOMO-2/LUMO+2', 'HOMO-1/LUMO+3', 'HOMO-3/LUMO+1', 'HOMO-2/LUMO+1', 'HOMO-3/LUMO'}) and 7 missing columns ({'CAS', 'Oxidation Site', 'Reactivity', 'Oxidation Site (one hot)', 'Mapped SMILES', 'smiles', 'index'}).
This happened while the csv dataset builder was generating data using
hf://datasets/introvoyz041/EChem-Explorations/data/screening/model training/data/molecule_qm_des.csv (at revision adecf03b89b5636b7bcc418be431633d6065386c), ['hf://datasets/introvoyz041/EChem-Explorations@adecf03b89b5636b7bcc418be431633d6065386c/data/screening/model training/data/data.csv', 'hf://datasets/introvoyz041/EChem-Explorations@adecf03b89b5636b7bcc418be431633d6065386c/data/screening/model training/data/molecule_qm_des.csv', 'hf://datasets/introvoyz041/EChem-Explorations@adecf03b89b5636b7bcc418be431633d6065386c/data/screening/model training/data/qm_descriptors.csv']
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1837, in _prepare_split_single
writer.write_table(table)
~~~~~~~~~~~~~~~~~~^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
self._write_table(pa_table, writer_batch_size=writer_batch_size)
~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
pa_table = table_cast(pa_table, self._schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2369, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2297, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
HOMO-3/LUMO: double
HOMO-3/LUMO+1: double
HOMO-3/LUMO+2: double
HOMO-3/LUMO+3: double
HOMO-2/LUMO: double
HOMO-2/LUMO+1: double
HOMO-2/LUMO+2: double
HOMO-2/LUMO+3: double
HOMO-1/LUMO: double
HOMO-1/LUMO+1: double
HOMO-1/LUMO+2: double
HOMO-1/LUMO+3: double
HOMO/LUMO: double
HOMO/LUMO+1: double
HOMO/LUMO+2: double
HOMO/LUMO+3: double
mulliken_dipole_tot: double
mulliken_quadrupoles: double
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 2559
to
{'index': Value('int64'), 'CAS': Value('string'), 'smiles': Value('string'), 'Mapped SMILES': Value('string'), 'Reactivity': Value('int64'), 'Oxidation Site': Value('string'), 'Oxidation Site (one hot)': Value('string')}
because column names don't match
During handling of the above exception, another exception occurred:
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 1683, 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 1839, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
...<4 lines>...
)
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 18 new columns ({'HOMO/LUMO+1', 'HOMO-1/LUMO+2', 'HOMO-2/LUMO+3', 'HOMO/LUMO+2', 'HOMO/LUMO', 'mulliken_quadrupoles', 'HOMO-1/LUMO+1', 'HOMO-2/LUMO', 'HOMO-1/LUMO', 'HOMO/LUMO+3', 'mulliken_dipole_tot', 'HOMO-3/LUMO+2', 'HOMO-3/LUMO+3', 'HOMO-2/LUMO+2', 'HOMO-1/LUMO+3', 'HOMO-3/LUMO+1', 'HOMO-2/LUMO+1', 'HOMO-3/LUMO'}) and 7 missing columns ({'CAS', 'Oxidation Site', 'Reactivity', 'Oxidation Site (one hot)', 'Mapped SMILES', 'smiles', 'index'}).
This happened while the csv dataset builder was generating data using
hf://datasets/introvoyz041/EChem-Explorations/data/screening/model training/data/molecule_qm_des.csv (at revision adecf03b89b5636b7bcc418be431633d6065386c), ['hf://datasets/introvoyz041/EChem-Explorations@adecf03b89b5636b7bcc418be431633d6065386c/data/screening/model training/data/data.csv', 'hf://datasets/introvoyz041/EChem-Explorations@adecf03b89b5636b7bcc418be431633d6065386c/data/screening/model training/data/molecule_qm_des.csv', 'hf://datasets/introvoyz041/EChem-Explorations@adecf03b89b5636b7bcc418be431633d6065386c/data/screening/model training/data/qm_descriptors.csv']
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
index int64 | CAS string | smiles string | Mapped SMILES string | Reactivity int64 | Oxidation Site string | Oxidation Site (one hot) string |
|---|---|---|---|---|---|---|
0 | 493-05-0 | c1ccc2c(c1)CCOC2 | [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[CH2:7][CH2:8][O:9][CH2:10]2 | 1 | 8,10 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 1] |
1 | 86-73-7 | c1ccc2c(c1)Cc1ccccc1-2 | [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1-2 | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
2 | 119-64-2 | c1ccc2c(c1)CCCC2 | [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[CH2:7][CH2:8][CH2:9][CH2:10]2 | 1 | 7,10 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 1] |
3 | 100-41-4 | CCc1ccccc1 | [CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1 | 1 | 1,2 | [1, 1, 0, 0, 0, 0, 0, 0] |
4 | 110-83-8 | C1=CCCCC1 | [CH:1]1=[CH:2][CH2:3][CH2:4][CH2:5][CH2:6]1 | 1 | 3,6 | [0, 0, 1, 0, 0, 1] |
5 | 110-01-0 | C1CCSC1 | [CH2:1]1[CH2:2][CH2:3][S:4][CH2:5]1 | 1 | 3,5 | [0, 0, 1, 0, 1] |
6 | 872-50-4 | CN1CCCC1=O | [CH3:1][N:2]1[CH2:3][CH2:4][CH2:5][C:6]1=[O:7] | 1 | 3 | [0, 0, 1, 0, 0, 0, 0] |
7 | 538-86-3 | COCc1ccccc1 | [CH3:1][O:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1 | 1 | 3 | [0, 0, 1, 0, 0, 0, 0, 0, 0] |
8 | 20138-24-3 | CCCCN1Cc2ccccc2C1 | [CH3:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1 | 1 | 6,13 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1] |
9 | 103-65-1 | CCCc1ccccc1 | [CH3:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1 | 1 | 3 | [0, 0, 1, 0, 0, 0, 0, 0, 0] |
10 | 54384-75-7 | CCCCCCCCOCc1ccc(OC)cc1 | [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][O:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]1 | 1 | 10 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0] |
11 | 122-73-6 | CC(C)CCOCc1ccccc1 | [CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][O:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1 | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
12 | 591-49-1 | CC1=CCCCC1 | [CH3:1][C:2]1=[CH:3][CH2:4][CH2:5][CH2:6][CH2:7]1 | 1 | 4,7 | [0, 0, 0, 1, 0, 0, 1] |
13 | 1674-10-8 | CC1=C(C)CCCC1 | [CH3:1][C:2]1=[C:3]([CH3:4])[CH2:5][CH2:6][CH2:7][CH2:8]1 | 1 | 5,8 | [0, 0, 0, 0, 1, 0, 0, 1] |
14 | 142-29-0 | C1=CCCC1 | [CH:1]1=[CH:2][CH2:3][CH2:4][CH2:5]1 | 1 | 3,5 | [0, 0, 1, 0, 1] |
15 | 111-66-0 | C=CCCCCCC | [CH2:1]=[CH:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8] | 1 | 3 | [0, 0, 1, 0, 0, 0, 0, 0] |
16 | 1122-20-9 | CC1=C(C)C(=O)CCC1 | [CH3:1][C:2]1=[C:3]([CH3:4])[C:5](=[O:6])[CH2:7][CH2:8][CH2:9]1 | 1 | 9 | [0, 0, 0, 0, 0, 0, 0, 0, 1] |
17 | 18172-67-3 | C=C1CCC2CC1C2(C)C | [CH2:1]=[C:2]1[CH2:3][CH2:4][CH:5]2[CH2:6][CH:7]1[C:8]2([CH3:9])[CH3:10] | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0] |
18 | 2687-91-4 | CCN1CCCC1=O | [CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][CH2:6][C:7]1=[O:8] | 1 | 2,4 | [0, 1, 0, 1, 0, 0, 0, 0] |
19 | 4030-18-6 | CC(=O)N1CCCC1 | [CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1 | 1 | 5,8 | [0, 0, 0, 0, 1, 0, 0, 1] |
20 | 685-91-6 | CCN(CC)C(C)=O | [CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6]([CH3:7])=[O:8] | 1 | 2,4 | [0, 1, 0, 1, 0, 0, 0, 0] |
21 | 5291-77-0 | O=C1CCCN1Cc1ccccc1 | [O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1 | 1 | 5,7 | [0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0] |
22 | 3389-54-6 | O=C(c1ccccc1)N1CCCC1 | [O:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[N:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1 | 1 | 10,13 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1] |
23 | 776-75-0 | O=C(c1ccccc1)N1CCCCC1 | [O:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[N:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1 | 1 | 10,14 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1] |
24 | 625-50-3 | CCNC(C)=O | [CH3:1][CH2:2][NH:3][C:4]([CH3:5])=[O:6] | 1 | 2 | [0, 1, 0, 0, 0, 0] |
25 | 104-15-4 | Cc1ccc(S(=O)(=O)O)cc1 | [CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[OH:9])[cH:10][cH:11]1 | 1 | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
26 | 496-11-7 | c1ccc2c(c1)CCC2 | [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[CH2:7][CH2:8][CH2:9]2 | 1 | 7,9 | [0, 0, 0, 0, 0, 0, 1, 0, 1] |
27 | 7785-70-8 | CC1=CCC2CC1C2(C)C | [CH3:1][C:2]1=[CH:3][CH2:4][CH:5]2[CH2:6][CH:7]1[C:8]2([CH3:9])[CH3:10] | 1 | 4 | [0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
28 | 53-43-0 | CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O | [CH3:1][C:2]12[CH2:3][CH2:4][CH:5]3[CH:6]([CH2:7][CH:8]=[C:9]4[CH2:10][CH:11]([OH:12])[CH2:13][CH2:14][C:15]34[CH3:16])[CH:17]1[CH2:18][CH2:19][C:20]2=[O:21] | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
29 | 853-23-6 | CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1 | [CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][C:8]2([CH3:9])[C:10](=[CH:11][CH2:12][CH:13]3[CH:14]4[CH2:15][CH2:16][C:17](=[O:18])[C:19]4([CH3:20])[CH2:21][CH2:22][CH:23]23)[CH2:24]1 | 1 | 12 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
30 | 771-98-2 | C1=C(c2ccccc2)CCCC1 | [CH:1]1=[C:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)[CH2:9][CH2:10][CH2:11][CH2:12]1 | 1 | 12 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1] |
31 | 4630-07-3 | C=C(C)C1CCC2=CCCC(C)C2(C)C1 | [CH2:1]=[C:2]([CH3:3])[CH:4]1[CH2:5][CH2:6][C:7]2=[CH:8][CH2:9][CH2:10][CH:11]([CH3:12])[C:13]2([CH3:14])[CH2:15]1 | 1 | 9 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
32 | 3691-12-1 | C=C(C)C1CCC(C)C2=C(C1)C(C)CC2 | [CH2:1]=[C:2]([CH3:3])[CH:4]1[CH2:5][CH2:6][CH:7]([CH3:8])[C:9]2=[C:10]([CH2:11]1)[CH:12]([CH3:13])[CH2:14][CH2:15]2 | 1 | 15 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1] |
33 | 1061-54-7 | CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1 | [CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][C:8]2([CH3:9])[C:10](=[CH:11][CH2:12][CH:13]3[CH:14]2[CH2:15][CH2:16][C:17]2([CH3:18])[CH:19]3[CH2:20][CH:21]3[O:22][C:23]4([CH2:24][CH2:25][CH:26]([CH3:27])[CH2:28][O:29]4)[CH:30]([CH3:31])[CH:32]23)[CH2:33]1 | 1 | 12 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
34 | 3419-66-7 | CC(C)(C)C1=CCCCC1 | [CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[CH:6][CH2:7][CH2:8][CH2:9][CH2:10]1 | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0] |
35 | 1724-17-0 | COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2 | [CH3:1][O:2][C:3](=[O:4])[C:5]12[CH2:6][CH2:7][C:8]([CH3:9])([CH3:10])[CH2:11][CH:12]1[C:13]1=[CH:14][CH2:15][CH:16]3[C:17]4([CH3:18])[CH2:19][CH2:20][CH:21]([OH:22])[C:23]([CH3:24])([CH3:25])[CH:26]4[CH2:27][CH2:28][C:29]3([CH3:30])[C:31]1([CH3:32])[CH2:33][CH2:34]2 | 1 | 15 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
36 | 23758-27-2 | CC1(O)C=CCCC1 | [CH3:1][C:2]1([OH:3])[CH:4]=[CH:5][CH2:6][CH2:7][CH2:8]1 | 1 | 6 | [0, 0, 0, 0, 0, 1, 0, 0] |
37 | 1914118-18-5 | CCCCC1(O[Si](C)(C)C)C=CCC1 | [CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][Si:7]([CH3:8])([CH3:9])[CH3:10])[CH:11]=[CH:12][CH2:13][CH2:14]1 | 1 | 13 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0] |
38 | 639061-88-4 | CC1(O)CCCC=C1c1ccccc1 | [CH3:1][C:2]1([OH:3])[CH2:4][CH2:5][CH2:6][CH:7]=[C:8]1[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1 | 1 | 6 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0] |
39 | 1914118-19-6 | CC1(O)CCCC=C1c1ccc(C(C)(C)O)cc1 | [CH3:1][C:2]1([OH:3])[CH2:4][CH2:5][CH2:6][CH:7]=[C:8]1[c:9]1[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[OH:16])[cH:17][cH:18]1 | 1 | 6 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
40 | 1914118-20-9 | COc1cccc(C2=CCCCC2(C)O)c1 | [CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8]2=[CH:9][CH2:10][CH2:11][CH2:12][C:13]2([CH3:14])[OH:15])[cH:16]1 | 1 | 10 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
41 | 1914118-21-0 | COc1cncc(C2=CCCCC2(C)O)c1 | [CH3:1][O:2][c:3]1[cH:4][n:5][cH:6][c:7]([C:8]2=[CH:9][CH2:10][CH2:11][CH2:12][C:13]2([CH3:14])[OH:15])[cH:16]1 | 1 | 10 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
42 | 60174-90-5 | OC1(c2ccccc2)C=CCCC1 | [OH:1][C:2]1([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)[CH:9]=[CH:10][CH2:11][CH2:12][CH2:13]1 | 1 | 11 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0] |
43 | 122571-39-5 | CC1=CC(C)(O[Si](C)(C)C)CCC1 | [CH3:1][C:2]1=[CH:3][C:4]([CH3:5])([O:6][Si:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH2:13]1 | 1 | 13 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1] |
44 | 18812-62-9 | CCC=CC(C)(C)O | [CH3:1][CH2:2][CH:3]=[CH:4][C:5]([CH3:6])([CH3:7])[OH:8] | 1 | 2 | [0, 1, 0, 0, 0, 0, 0, 0] |
45 | 42230-62-6 | CCCCCCC=CC(C)(C)O | [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[CH:8][C:9]([CH3:10])([CH3:11])[OH:12] | 1 | 6 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
46 | 20599-16-0 | CCCCC#CC(C)(C)O | [CH3:1][CH2:2][CH2:3][CH2:4][C:5]#[C:6][C:7]([CH3:8])([CH3:9])[OH:10] | 1 | 4 | [0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
47 | 66537-40-4 | CC1=CCCC(C)(C)C12CCC(C)O2 | [CH3:1][C:2]1=[CH:3][CH2:4][CH2:5][C:6]([CH3:7])([CH3:8])[C:9]12[CH2:10][CH2:11][CH:12]([CH3:13])[O:14]2 | 1 | 4 | [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
48 | 127911-96-0 | C=C(C)C1CC=C(C)C(C)(O)C1 | [CH2:1]=[C:2]([CH3:3])[CH:4]1[CH2:5][CH:6]=[C:7]([CH3:8])[C:9]([CH3:10])([OH:11])[CH2:12]1 | 1 | 5 | [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0] |
49 | 5989-54-8 | C=C(C)C1CC=C(C)CC1 | [CH2:1]=[C:2]([CH3:3])[CH:4]1[CH2:5][CH:6]=[C:7]([CH3:8])[CH2:9][CH2:10]1 | 1 | 9 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0] |
50 | 36203-31-3 | CC(=O)OCC1=CCC2CC1C2(C)C | [CH3:1][C:2](=[O:3])[O:4][CH2:5][C:6]1=[CH:7][CH2:8][CH:9]2[CH2:10][CH:11]1[C:12]2([CH3:13])[CH3:14] | 1 | 8 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
51 | 35836-72-7 | CC(=O)OCCC1=CCC2CC1C2(C)C | [CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][C:7]1=[CH:8][CH2:9][CH:10]2[CH2:11][CH:12]1[C:13]2([CH3:14])[CH3:15] | 1 | 9 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
52 | 1914118-22-1 | CC(=O)NCCC1=CCC2CC1C2(C)C | [CH3:1][C:2](=[O:3])[NH:4][CH2:5][CH2:6][C:7]1=[CH:8][CH2:9][CH:10]2[CH2:11][CH:12]1[C:13]2([CH3:14])[CH3:15] | 1 | 9 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
53 | 1254311-57-3 | CC1(C)C2CC=C(CCN3C(=O)CCC3=O)C1C2 | [CH3:1][C:2]1([CH3:3])[CH:4]2[CH2:5][CH:6]=[C:7]([CH2:8][CH2:9][N:10]3[C:11](=[O:12])[CH2:13][CH2:14][C:15]3=[O:16])[CH:17]1[CH2:18]2 | 1 | 5 | [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
54 | 61047-04-9 | CC(=O)OCCC1=C(C)CCC2C(C)(C)CCCC12C | [CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][C:7]1=[C:8]([CH3:9])[CH2:10][CH2:11][CH:12]2[C:13]([CH3:14])([CH3:15])[CH2:16][CH2:17][CH2:18][C:19]12[CH3:20] | 1 | 10 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
55 | 1914118-24-3 | CC1=C2CC(C(C)(C)O[Si](C)(C)C)CCC2(C)CCC1 | [CH3:1][C:2]1=[C:3]2[CH2:4][CH:5]([C:6]([CH3:7])([CH3:8])[O:9][Si:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][CH2:15][C:16]2([CH3:17])[CH2:18][CH2:19][CH2:20]1 | 1 | 20 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1] |
56 | 17627-30-4 | C=C(C)C1CCC2(C)CCCC(C)=C2C1 | [CH2:1]=[C:2]([CH3:3])[CH:4]1[CH2:5][CH2:6][C:7]2([CH3:8])[CH2:9][CH2:10][CH2:11][C:12]([CH3:13])=[C:14]2[CH2:15]1 | 1 | 11 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] |
57 | 1914118-25-4 | CC[Si](CC)(CC)OC(C)(C)C1CCC2(C)C=CCC(C)C2C1 | [CH3:1][CH2:2][Si:3]([CH2:4][CH3:5])([CH2:6][CH3:7])[O:8][C:9]([CH3:10])([CH3:11])[CH:12]1[CH2:13][CH2:14][C:15]2([CH3:16])[CH:17]=[CH:18][CH2:19][CH:20]([CH3:21])[CH:22]2[CH2:23]1 | 1 | 19 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] |
58 | 1135-66-6 | CC1(C)C2=CCCC(C)(C)C23CCC1C3 | [CH3:1][C:2]1([CH3:3])[C:4]2=[CH:5][CH2:6][CH2:7][C:8]([CH3:9])([CH3:10])[C:11]23[CH2:12][CH2:13][CH:14]1[CH2:15]3 | 1 | 6 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
59 | 134-28-1 | CC(=O)OC(C)(C)C1CCC(C)C2=C(C1)C(C)CC2 | [CH3:1][C:2](=[O:3])[O:4][C:5]([CH3:6])([CH3:7])[CH:8]1[CH2:9][CH2:10][CH:11]([CH3:12])[C:13]2=[C:14]([CH2:15]1)[CH:16]([CH3:17])[CH2:18][CH2:19]2 | 1 | 19 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1] |
60 | 469-61-4 | CC1=CCC23CC1C(C)(C)C2CCC3C | [CH3:1][C:2]1=[CH:3][CH2:4][C:5]23[CH2:6][CH:7]1[C:8]([CH3:9])([CH3:10])[CH:11]2[CH2:12][CH2:13][CH:14]3[CH3:15] | 1 | 4 | [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
62 | 29685-46-9 | CC12CCC3C(CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC43C)C1CCC2=O | [CH3:1][C:2]12[CH2:3][CH2:4][CH:5]3[CH:6]([CH2:7][CH:8]=[C:9]4[CH2:10][CH:11]([O:12][CH:13]5[O:14][CH:15]([CH2:16][OH:17])[CH:18]([OH:19])[CH:20]([OH:21])[CH:22]5[OH:23])[CH2:24][CH2:25][C:26]34[CH3:27])[CH:28]1[CH2:29][CH2:30][C:31]2=[O:32] | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
63 | 1721-58-0 | COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2 | [CH3:1][O:2][C:3](=[O:4])[C:5]12[CH2:6][CH2:7][C:8]([CH3:9])([CH3:10])[CH2:11][CH:12]1[C:13]1=[CH:14][CH2:15][CH:16]3[C:17]4([CH3:18])[CH2:19][CH2:20][C:21](=[O:22])[C:23]([CH3:24])([CH3:25])[CH:26]4[CH2:27][CH2:28][C:29]3([CH3:30])[C:31]1([CH3:32])[CH2:33][CH2:34]2 | 1 | 15 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
64 | 10527-59-0 | COC(=O)C1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 | [CH3:1][O:2][C:3](=[O:4])[C:5]1([CH3:6])[CH2:7][CH2:8][C:9]2([CH3:10])[CH2:11][CH2:12][C:13]3([CH3:14])[C:15](=[CH:16][CH2:17][CH:18]4[C:19]5([CH3:20])[CH2:21][CH2:22][CH:23]([OH:24])[C:25]([CH3:26])([CH3:27])[CH:28]5[CH2:29][CH2:30][C:31]34[CH3:32])[CH:33]2[CH2:34]1 | 1 | 17 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
65 | 142-68-7 | C1CCOCC1 | [CH2:1]1[CH2:2][CH2:3][O:4][CH2:5][CH2:6]1 | 1 | 3,5 | [0, 0, 1, 0, 1, 0] |
66 | 281-23-2 | C1C2CC3CC1CC(C2)C3 | [CH2:1]1[CH:2]2[CH2:3][CH:4]3[CH2:5][CH:6]1[CH2:7][CH:8]([CH2:9]2)[CH2:10]3 | 1 | 2,4,6,8 | [0, 1, 0, 1, 0, 1, 0, 1, 0, 0] |
67 | 1009-14-9 | CCCCC(=O)c1ccccc1 | [CH3:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1 | 1 | 2 | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
68 | 97222-04-3 | CCCCCOC(=O)c1ccc(Cl)cc1 | [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][O:6][C:7](=[O:8])[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1 | 1 | 2,3 | [0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
69 | 180716-98-7 | O=C(OC1CCCCCC1)c1ccc(Cl)cc1 | [O:1]=[C:2]([O:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1)[c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1 | 1 | 6,7,8,9 | [0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0] |
70 | 564-20-5 | CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 | [CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]2([CH3:8])[CH:9]1[CH2:10][CH2:11][C:12]1([CH3:13])[O:14][C:15](=[O:16])[CH2:17][CH:18]21 | 1 | 4,5,6 | [0, 0, 0, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
71 | 2961-50-4 | CCCCCc1ccncc1 | [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][n:9][cH:10][cH:11]1 | 1 | 2,3 | [0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0] |
72 | 2122864-43-9 | CCCC(C)COC(=O)c1ccc(Cl)cc1 | [CH3:1][CH2:2][CH2:3][CH:4]([CH3:5])[CH2:6][O:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1 | 1 | 2,4 | [0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
73 | 180716-99-8 | O=C(OC1CC2CCC1C2)c1ccc(Cl)cc1 | [O:1]=[C:2]([O:3][CH:4]1[CH2:5][CH:6]2[CH2:7][CH2:8][CH:9]1[CH2:10]2)[c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1 | 1 | 7,8 | [0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
74 | 2122864-45-1 | CC1CCC(OC(=O)c2ccc(Cl)cc2)CC1 | [CH3:1][CH:2]1[CH2:3][CH2:4][CH:5]([O:6][C:7](=[O:8])[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1 | 1 | 2 | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
75 | 6942-75-2 | CC(C)CCOC(=O)c1ccc(Cl)cc1 | [CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][O:6][C:7](=[O:8])[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1 | 1 | 2 | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
76 | 916769-73-8 | O=C(OCCCCc1ccccc1)c1ccc(Cl)cc1 | [O:1]=[C:2]([O:3][CH2:4][CH2:5][CH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[c:14]1[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]1 | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
77 | 1090334-58-9 | COC(=O)C1(NC(=O)c2ccccc2)CCCCC1 | [CH3:1][O:2][C:3](=[O:4])[C:5]1([NH:6][C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1 | 1 | 16,17,18 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0] |
78 | 53291-80-8 | O=C1c2ccccc2C(=O)N1C1CCCCCC1 | [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[CH:12]1[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]1 | 1 | 14,15,16,17 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0] |
79 | 1687-29-2 | COC(=O)C1CCCCC1C(=O)OC | [CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH:10]1[C:11](=[O:12])[O:13][CH3:14] | 1 | 7,8 | [0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0] |
80 | 110-82-7 | C1CCCCC1 | [CH2:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1 | 1 | 1,2,3,4,5,6 | [1, 1, 1, 1, 1, 1] |
81 | 108-88-3 | Cc1ccccc1 | [CH3:1][c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1 | 1 | 1 | [1, 0, 0, 0, 0, 0, 0] |
82 | 91-17-8 | C1CCC2CCCCC2C1 | [CH2:1]1[CH2:2][CH2:3][CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8][CH:9]2[CH2:10]1 | 1 | 4,9 | [0, 0, 0, 1, 0, 0, 0, 0, 1, 0] |
83 | 101-81-5 | c1ccc(Cc2ccccc2)cc1 | [cH:1]1[cH:2][cH:3][c:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13]1 | 1 | 5 | [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0] |
84 | 2207-01-4 | CC1CCCCC1C | [CH3:1][CH:2]1[CH2:3][CH2:4][CH2:5][CH2:6][CH:7]1[CH3:8] | 1 | 2,7 | [0, 1, 0, 0, 0, 0, 1, 0] |
85 | 2322920-67-0 | CC(=O)OC1(C)CCC2C(C)(C)C3CC21CCC3C | [CH3:1][C:2](=[O:3])[O:4][C:5]1([CH3:6])[CH2:7][CH2:8][CH:9]2[C:10]([CH3:11])([CH3:12])[CH:13]3[CH2:14][C:15]12[CH2:16][CH2:17][CH:18]3[CH3:19] | 1 | 18 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0] |
86 | 6790-58-5 | CC1(C)CCCC2(C)C1CCC1(C)OCCC12 | [CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]2([CH3:8])[CH:9]1[CH2:10][CH2:11][C:12]1([CH3:13])[O:14][CH2:15][CH2:16][CH:17]21 | 1 | 15 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0] |
87 | 101-82-6 | c1ccc(Cc2ccccn2)cc1 | [cH:1]1[cH:2][cH:3][c:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][n:11]2)[cH:12][cH:13]1 | 1 | 5 | [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0] |
88 | 1817-77-2 | O=[N+]([O-])c1ccc(Cc2ccccc2)cc1 | [O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1 | 1 | 8 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0] |
89 | 90-44-8 | O=C1c2ccccc2Cc2ccccc21 | [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]21 | 1 | 2,9 | [0, 1, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] |
90 | 1730-48-9 | COc1ccc2c(c1)CCCC2 | [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[CH2:9][CH2:10][CH2:11][CH2:12]2 | 1 | 11,12 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1] |
91 | 496-16-2 | c1ccc2c(c1)CCO2 | [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[CH2:7][CH2:8][O:9]2 | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0] |
92 | 774-55-0 | CC(=O)c1ccc2c(c1)CCCC2 | [CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][CH2:13]2 | 1 | 10 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] |
93 | 21564-91-0 | Cc1cccc2c1CCCC2C | [CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7]1[CH2:8][CH2:9][CH2:10][CH:11]2[CH3:12] | 1 | 8 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] |
94 | 536-75-4 | CCc1ccncc1 | [CH3:1][CH2:2][c:3]1[cH:4][cH:5][n:6][cH:7][cH:8]1 | 1 | 2 | [0, 1, 0, 0, 0, 0, 0, 0] |
95 | 91-63-4 | Cc1ccc2ccccc2n1 | [CH3:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[n:11]1 | 1 | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
96 | 612-58-8 | Cc1cnc2ccccc2c1 | [CH3:1][c:2]1[cH:3][n:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11]1 | 1 | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
97 | 91-62-3 | Cc1ccc2ncccc2c1 | [CH3:1][c:2]1[cH:3][cH:4][c:5]2[n:6][cH:7][cH:8][cH:9][c:10]2[cH:11]1 | 1 | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] |
98 | 104-93-8 | COc1ccc(C)cc1 | [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH3:7])[cH:8][cH:9]1 | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0] |
99 | 92-83-1 | c1ccc2c(c1)Cc1ccccc1O2 | [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[O:14]2 | 1 | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0] |
100 | 106-42-3 | Cc1ccc(C)cc1 | [CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[cH:7][cH:8]1 | 1 | 1,6 | [1, 0, 0, 0, 0, 1, 0, 0] |
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