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The dataset generation failed
Error code:   DatasetGenerationError
Exception:    CastError
Message:      Couldn't cast
molecule_id: string
peaks: list<item: struct<mz: double, intensity: double>>
  child 0, item: struct<mz: double, intensity: double>
      child 0, mz: double
      child 1, intensity: double
fragments: list<item: struct<mz: string, structure: string>>
  child 0, item: struct<mz: string, structure: string>
      child 0, mz: string
      child 1, structure: string
to
{'molecule_id': Value('string'), 'fragments': List({'mz': Value('string'), 'structure': Value('string')})}
because column names don't match
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1779, in _prepare_split_single
                  for key, table in generator:
                                    ^^^^^^^^^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 609, in wrapped
                  for item in generator(*args, **kwargs):
                              ^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/packaged_modules/json/json.py", line 295, in _generate_tables
                  self._cast_table(pa_table, json_field_paths=json_field_paths),
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/packaged_modules/json/json.py", line 128, in _cast_table
                  pa_table = table_cast(pa_table, self.info.features.arrow_schema)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2321, in table_cast
                  return cast_table_to_schema(table, schema)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2249, in cast_table_to_schema
                  raise CastError(
              datasets.table.CastError: Couldn't cast
              molecule_id: string
              peaks: list<item: struct<mz: double, intensity: double>>
                child 0, item: struct<mz: double, intensity: double>
                    child 0, mz: double
                    child 1, intensity: double
              fragments: list<item: struct<mz: string, structure: string>>
                child 0, item: struct<mz: string, structure: string>
                    child 0, mz: string
                    child 1, structure: string
              to
              {'molecule_id': Value('string'), 'fragments': List({'mz': Value('string'), 'structure': Value('string')})}
              because column names don't match
              
              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 1342, in compute_config_parquet_and_info_response
                  parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
                                                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 907, in stream_convert_to_parquet
                  builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1646, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1832, 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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molecule_id
string
fragments
list
mol_000000
[ { "mz": "101.03858", "structure": "[C+]#CC1=CC=CC=C1" }, { "mz": "103.05423", "structure": "C#[CH+]C1=CC=CC=C1" }, { "mz": "104.04948", "structure": "C=C=C=C=C(C)C#[NH+]" }, { "mz": "116.04948", "structure": "[CH+]=C=C1C=CC=CC1=N" }, { "mz": "129.03349", "stru...
mol_000001
[ { "mz": "121.0448", "structure": "C#CC1=CC=C([FH+])C=C1" }, { "mz": "133.06479", "structure": "[CH3+]=C1COC2=CC=CC=C12" }, { "mz": "149.03972", "structure": "[CH+]=C1COC=C1C#CC(=C)F" }, { "mz": "151.05537", "structure": "[CH+]=C1COCC1=C=CC(=C)F" }, { "mz": "153.07...
mol_000002
[ { "mz": "105.03349", "structure": "[O+]#CC1=CC=CC=C1" }, { "mz": "117.03349", "structure": "[CH+]=C1C=CC=CC1=C=O" }, { "mz": "133.02841", "structure": "C=C=C=CC(=C=[OH+])C#CO" }, { "mz": "134.06004", "structure": "C=[NH+]C(=O)C1=CC=CC=C1" }, { "mz": "148.0393", ...
mol_000003
[ { "mz": "100.11208", "structure": "C=CCC[NH2+]CC" }, { "mz": "110.09643", "structure": "C#CC=C[NH2+]CCC" }, { "mz": "112.11208", "structure": "C#CCC[NH2+]CCC" }, { "mz": "119.03389", "structure": "CC(=O)C(O)([OH2+])C=O" }, { "mz": "121.04954", "structure": "CC...
mol_000004
[ { "mz": "135.05529", "structure": "NC1=CC=CC=C1N=C=[OH+]" }, { "mz": "138.10257", "structure": "NC[NH+]=CN1C=CC=CC1" }, { "mz": "203.11789", "structure": "C#CC(CC)=NC1CCCC=C1N=C=[OH+]" }, { "mz": "240.12437", "structure": "C1=CCN(C2=C3[NH+]=CN(C4CC4)C3=NC=N2)C=C1" }, ...
mol_000005
[ { "mz": "100.07569", "structure": "C=CN([CH4+])CC=O" }, { "mz": "114.09134", "structure": "[CH3+]=CN1CCOCC1" }, { "mz": "124.07569", "structure": "[CH2+]#CCN1C=COCC1" }, { "mz": "126.09134", "structure": "[CH2+]#CCN(C=CO)CC" }, { "mz": "128.10699", "structure"...
mol_000006
[ { "mz": "107.04914", "structure": "[OH+]=C=C1C=CC=CC1" }, { "mz": "109.06479", "structure": "C=C=CCCC=C=[OH+]" }, { "mz": "131.08553", "structure": "[CH2+]#CC#CC1=CCCCC1" }, { "mz": "159.08044", "structure": "[OH+]=C=C=C=C=C=C1CCCCC1" }, { "mz": "175.07536", "...
mol_000007
[ { "mz": "109.10118", "structure": "[CH2+]#CC1CCCCC1" }, { "mz": "111.11683", "structure": "[CH3+]=CC1CCCCC1" }, { "mz": "123.11683", "structure": "[CH2+]#CCC1CCCCC1" }, { "mz": "125.13248", "structure": "[CH3+]=CCC1CCCCC1" }, { "mz": "135.0263", "structure": "...
mol_000008
[ { "mz": "115.05423", "structure": "C#CC1=CC=CC(=[CH+])C1" }, { "mz": "126.00081", "structure": "O=C=[N+]=C1C=CSC1" }, { "mz": "127.05423", "structure": "[CH+]=C=C=C1C=CC=CC1=C" }, { "mz": "129.06988", "structure": "C=C=C=C1C=CC=[CH2+]C1=C" }, { "mz": "140.01646", ...
mol_000009
[ { "mz": "109.0448", "structure": "[CH+]=C(C=C)C=C=CF" }, { "mz": "113.01525", "structure": "[ClH+]C1=CC=CC=C1" }, { "mz": "122.04005", "structure": "[NH+]#CC1=CC=C(F)C=C1" }, { "mz": "124.0557", "structure": "[NH+]#CC1=CC=C(F)CC1" }, { "mz": "140.02615", "stru...
mol_000010
[ { "mz": "103.05423", "structure": "[CH2+]#CC1=CC=CC=C1" }, { "mz": "107.04914", "structure": "C#CC(=C=[OH+])CC=C" }, { "mz": "133.06479", "structure": "C=C=CC(=C=C=C=[OH+])CC" }, { "mz": "135.08044", "structure": "C#C[OH+]C=C(C=C)CC=C" }, { "mz": "183.08044", ...
mol_000011
[ { "mz": "123.00115", "structure": "[C+]#CC=C1N=CSN1" }, { "mz": "128.0706", "structure": "C#[N+]C(=O)OC(C)(C)C" }, { "mz": "138.01204", "structure": "[C+]#CC=C1NSC(=N)N1" }, { "mz": "140.02769", "structure": "C#CC=C1NSC(=[NH2+])N1" }, { "mz": "142.04334", "str...
mol_000012
[ { "mz": "117.03349", "structure": "O=C=[C+]C1=CC=CC=C1" }, { "mz": "129.03349", "structure": "[C+]#CC1=CC(=C=O)C=CC1" }, { "mz": "143.01276", "structure": "[C+]#CC1=CC(=C=O)C=CC1=O" }, { "mz": "145.02841", "structure": "C#CC1=CC(=C=[OH+])C=CC1=O" }, { "mz": "183.0...
mol_000013
[ { "mz": "133.02841", "structure": "C=C1C=CC=C(C#[O+])C1=O" }, { "mz": "159.04406", "structure": "[CH+]=C1C=CC=C2C(=O)C=COC12" }, { "mz": "197.09609", "structure": "C=C=C=CC(=C)C=[O+]C1C=CC=CC1=C" }, { "mz": "223.07536", "structure": "[CH+]=C1C=CC=C(C(=O)C2=CC=CC(=C)C2)C1=...
mol_000014
[ { "mz": "112.11208", "structure": "C=[NH+]C=CCCCC" }, { "mz": "127.12297", "structure": "C=[NH+]C=CNCCCC" }, { "mz": "129.13862", "structure": "C=[NH+]CCNCCCC" }, { "mz": "167.15428", "structure": "CCC[NH+](C)C=C1C=CCCN1" }, { "mz": "169.16993", "structure": "...
mol_000015
[ { "mz": "128.04948", "structure": "C#CC1=CC(C#[CH2+])=CC=N1" }, { "mz": "135.04406", "structure": "O=C=C[OH+]C1=CC=CC=C1" }, { "mz": "138.0105", "structure": "[C+]#CC(C=CN=C)=CCl" }, { "mz": "152.04948", "structure": "[C+]#CC1=CC=NC2=CC=CC=C12" }, { "mz": "159.994...
mol_000016
[ { "mz": "102.0105", "structure": "C#C[NH+]=CCCl" }, { "mz": "105.06988", "structure": "C=C=C(C#[CH2+])CC=C" }, { "mz": "115.05423", "structure": "[C+]#CC1=CC=CC=C1C" }, { "mz": "117.06988", "structure": "C=C=C=C=C(C)CC#[CH2+]" }, { "mz": "119.08553", "structur...
mol_000017
[ { "mz": "106.98943", "structure": "C=C(Cl)C(O)=[OH+]" }, { "mz": "107.04914", "structure": "C=[O+]C1=CC=CC=C1" }, { "mz": "107.08553", "structure": "C#CC(=C)C([CH2+])(C)C" }, { "mz": "117.06988", "structure": "[CH+]=C(C)C1=CC=CC=C1" }, { "mz": "119.08553", "st...
mol_000018
[ { "mz": "102.03383", "structure": "[C+]#CC=C1C=CN=C1" }, { "mz": "104.04948", "structure": "[CH2+]#CC=C1C=CN=C1" }, { "mz": "106.02874", "structure": "C=C1C=NC(C#[O+])=C1" }, { "mz": "106.06513", "structure": "[CH2+]#CC=C1C=CNC1" }, { "mz": "107.04914", "struc...
mol_000019
[ { "mz": "101.01973", "structure": "[C+]#CC(F)=C(C)F" }, { "mz": "106.06513", "structure": "[CH2+]#CN1C=CC=C1C" }, { "mz": "110.09643", "structure": "C#CC(C)[NH+](C)C=C" }, { "mz": "112.11208", "structure": "CCCC=CN=[CH2+]C" }, { "mz": "126.12773", "structure":...
mol_000020
[ { "mz": "111.05529", "structure": "[OH+]=CC1CN=CC=N1" }, { "mz": "115.08659", "structure": "[OH2+]CC1CN=CCN1" }, { "mz": "141.06585", "structure": "O=CC1CN(C=[OH+])C=CN1" }, { "mz": "154.98943", "structure": "OC(=C=C=C=CCl)C=C=[OH+]" }, { "mz": "159.07642", "s...
mol_000021
[ { "mz": "121.06479", "structure": "C=[O+]C1=CC=CC(=C)C1" }, { "mz": "123.08044", "structure": "C=C1C=CC=C([OH+]C)C1" }, { "mz": "137.05971", "structure": "O=C=C[OH+]C1C=CC=CC1" }, { "mz": "151.07536", "structure": "CC(O)=C[OH+]C1=CC=CC=C1" }, { "mz": "153.09101", ...
mol_000022
[ { "mz": "104.04948", "structure": "C=C=C=C=CCC#[NH+]" }, { "mz": "151.0502", "structure": "N=C1C=CC(C(=O)O)=CC1=[NH2+]" }, { "mz": "180.08078", "structure": "C(#[N+]C1=CC=CC=C1)C1=CC=CC=C1" }, { "mz": "195.09167", "structure": "N=C1C=CC=CC1=[N+]=C=C1C=CC=CC1" }, { ...
mol_000023
[ { "mz": "101.01525", "structure": "C#CC=CC[ClH+]" }, { "mz": "111.99485", "structure": "C#CC#CC(=[NH2+])Cl" }, { "mz": "112.9901", "structure": "[NH2+]=NC#CC#CCl" }, { "mz": "122.9996", "structure": "CC#CC#CC#C[ClH+]" }, { "mz": "127.00575", "structure": "C#CC...
mol_000024
[ { "mz": "145.02596", "structure": "[CH+]=C1C=C(F)C(F)=C(F)C1" }, { "mz": "163.03538", "structure": "C#CC#CC1=CC=C([FH+])C(F)=C1" }, { "mz": "183.04161", "structure": "C#CC#CC1=CC([FH+])=C(F)C(F)C1" }, { "mz": "185.05726", "structure": "C#CC#CC=C=C([FH+])C(F)C(C)F" }, ...
mol_000025
[ { "mz": "105.06988", "structure": "[CH2+]#CC1=CC=CCC1" }, { "mz": "107.06037", "structure": "C=[NH+]C1=CC=CN=C1" }, { "mz": "107.08553", "structure": "[CH2+]#CC1=CCCCC1" }, { "mz": "119.02915", "structure": "[C+]#CC1=CC(F)=CC=C1" }, { "mz": "120.05562", "struc...
mol_000026
[ { "mz": "101.03858", "structure": "[C+]#CC1=CC=CC=C1" }, { "mz": "103.05423", "structure": "[CH2+]#CC1=CC=CC=C1" }, { "mz": "104.04948", "structure": "[NH+]#CC1=CC=CC=C1" }, { "mz": "106.06513", "structure": "[NH+]#CC1C=CC=CC1" }, { "mz": "110.06004", "structu...
mol_000027
[ { "mz": "115.08659", "structure": "[NH2+]=CC1CNCCO1" }, { "mz": "125.00556", "structure": "CC(=C=C=[OH+])C=C=S" }, { "mz": "125.01525", "structure": "[CH+]=C1C=CC(Cl)=CC1" }, { "mz": "139.0502", "structure": "O=C=[NH+]C=C1C=NCCO1" }, { "mz": "141.06585", "stru...
mol_000028
[ { "mz": "105.06988", "structure": "C=C=C=C(C#[CH2+])CC" }, { "mz": "107.04914", "structure": "[CH+]=C1C=C(O)C=CC1" }, { "mz": "109.06479", "structure": "C=C1C=C([OH2+])C=CC1" }, { "mz": "117.06988", "structure": "CC#[CH+]C1=CC=CC=C1" }, { "mz": "121.04954", "s...
mol_000029
[ { "mz": "105.06988", "structure": "[CH+]=C1C=CC=C(C)C1" }, { "mz": "106.06513", "structure": "C#CC=C([NH3+])C#CC" }, { "mz": "120.08078", "structure": "[CH+]=C(C#CN)CC(=C)C" }, { "mz": "122.09643", "structure": "C=C(C)CC(=C)C=C=[NH2+]" }, { "mz": "166.0685", "...
mol_000030
[ { "mz": "103.05423", "structure": "C=CC(=C)C#CC#[CH2+]" }, { "mz": "125.03858", "structure": "[C+]#CC#CC1=CC=CC=C1" }, { "mz": "127.05423", "structure": "[C+]#CC=C(C)C(=C=C)C#C" }, { "mz": "141.03349", "structure": "[C+]#CC#CC1=CC=C(O)C=C1" }, { "mz": "141.06988",...
mol_000031
[ { "mz": "115.05423", "structure": "[C+]#CC=CC(C)=C=C=C" }, { "mz": "117.06988", "structure": "[C+]#CC(=C)CC(C)=C=C" }, { "mz": "119.08553", "structure": "C=C=C(C)CC(=C)C#[CH2+]" }, { "mz": "123.0189", "structure": "[O+]#CC1=NC=CC(O)=N1" }, { "mz": "154.99097", ...
mol_000032
[ { "mz": "105.03349", "structure": "C=C=C=C=CC=C=[OH+]" }, { "mz": "112.11208", "structure": "[NH3+]CC1CC=CCC1" }, { "mz": "199.0502", "structure": "[CH+]=C1ONC2=C3C=CC=CC3=NC(O)=C12" }, { "mz": "201.06585", "structure": "C=C1ONC2=C3C=CC=CC3=NC([OH2+])=C12" }, { "m...
mol_000033
[ { "mz": "155.01613", "structure": "C=CC(C)=C=C=C=[SH+](=O)=O" }, { "mz": "156.08078", "structure": "[CH2+]#CC=C1C=C2C=CC=CC2N1" }, { "mz": "184.07569", "structure": "C#CC=C1NC2CC=CC=C2C1=C=[OH+]" }, { "mz": "200.0706", "structure": "C#CC=C1NC2C=CC=CC2=C1C(O)=[OH+]" }, ...
mol_000034
[ { "mz": "103.03897", "structure": "[CH2+]C(C)(O)C(=O)O" }, { "mz": "109.0448", "structure": "C#CC(=C=C)C(=C)[FH+]" }, { "mz": "113.03972", "structure": "C=C(C)[O+]=CC#CF" }, { "mz": "115.07536", "structure": "C#C[OH+]C(O)C(C)C" }, { "mz": "119.02915", "structu...
mol_000035
[ { "mz": "104.04948", "structure": "[NH+]#CC1=CC=CC=C1" }, { "mz": "106.06513", "structure": "[NH+]#CC1C=CC=CC1" }, { "mz": "121.01065", "structure": "[S+]#CC1=CC=CC=C1" }, { "mz": "123.0263", "structure": "C=C=C=CCC=C=[SH+]" }, { "mz": "130.06513", "structure"...
mol_000036
[ { "mz": "109.0448", "structure": "[CH+]=C1C=CC(F)=CC1" }, { "mz": "115.05423", "structure": "[C+]#CC=C1C=CC=CC1" }, { "mz": "128.0706", "structure": "C#[N+]C(=O)OC(C)(C)C" }, { "mz": "133.0448", "structure": "[C+]#CC=C(C=C)C=C=CF" }, { "mz": "135.06045", "stru...
mol_000037
[ { "mz": "109.0448", "structure": "C=C=CC(=C=C)[CH+]F" }, { "mz": "118.06513", "structure": "C=C=C=CC1=C[NH+]=CC1" }, { "mz": "121.0448", "structure": "C#CC(=C=C=C=C)C[FH+]" }, { "mz": "136.0557", "structure": "C=C=C=CCC#C[NH+]=CF" }, { "mz": "138.07135", "stru...
mol_000038
[ { "mz": "105.03463", "structure": "C#C[OH+]C(O)CF" }, { "mz": "109.00956", "structure": "[CH2+]C(F)(F)C(=O)O" }, { "mz": "113.03972", "structure": "[OH2+]C1=CC(F)=CC=C1" }, { "mz": "119.01031", "structure": "FC=C=C=C=C(F)[FH+]" }, { "mz": "123.02521", "structu...
mol_000039
[ { "mz": "105.06988", "structure": "C#CC#CC([CH2+])(C)C" }, { "mz": "107.08553", "structure": "C#CC(=C)C([CH2+])(C)C" }, { "mz": "117.06988", "structure": "[CH+]=C(C)C1=CC=CC=C1" }, { "mz": "119.08553", "structure": "C#CC(=C=C)C([CH2+])(C)C" }, { "mz": "121.10118",...
mol_000040
[ { "mz": "101.13248", "structure": "CCCCCC[CH4+]" }, { "mz": "102.05495", "structure": "CCOC(O)C#[NH+]" }, { "mz": "104.0706", "structure": "CCOC(O)C=[NH2+]" }, { "mz": "114.05495", "structure": "C=COC(O)=C[NH+]=C" }, { "mz": "116.0706", "structure": "C=[NH+]C=...
mol_000041
[ { "mz": "107.08553", "structure": "C=C1C=CC(=[CH3+])CC1" }, { "mz": "109.10118", "structure": "CCC=C=C=C(C)[CH4+]" }, { "mz": "112.02155", "structure": "C#CC(=S)C=C[NH3+]" }, { "mz": "121.10118", "structure": "C=CC(=[CH3+])C=C=C(C)C" }, { "mz": "122.0059", "st...
mol_000042
[ { "mz": "124.02155", "structure": "CCC(=S)C#CC#[NH+]" }, { "mz": "126.0372", "structure": "CCC(=S)C=C=C=[NH2+]" }, { "mz": "131.06037", "structure": "C1=C[NH+]=C2C=CC=NC2=C1" }, { "mz": "159.05529", "structure": "C=NC1=CC=CN=C1C#C[O+]=C" }, { "mz": "163.03245", ...
mol_000043
[ { "mz": "241.00826", "structure": "[O+]#CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1" }, { "mz": "314.05988", "structure": "O=C(N=C1C=CC=CC1)C1=CC([C+](F)F)=CC(C(F)(F)F)=C1" }, { "mz": "378.05594", "structure": "C=C=C=C(C=CC(=O)O)[NH+]=C(O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1" } ]
mol_000044
[ { "mz": "105.99573", "structure": "C#CS([NH3+])(=O)=O" }, { "mz": "122.02703", "structure": "CC(C)[NH+]=S(=O)=O" }, { "mz": "124.04268", "structure": "CC(C)[NH2+][SH](=O)=O" }, { "mz": "130.94909", "structure": "C#CC(=C)[BrH+]" }, { "mz": "136.00629", "structu...
mol_000045
[ { "mz": "101.05095", "structure": "[CH2+]N1NC=CC1F" }, { "mz": "105.02588", "structure": "C=N[NH+]=C=C(F)F" }, { "mz": "105.06988", "structure": "C#CCC(=[CH3+])C=C=C" }, { "mz": "107.08553", "structure": "CC1=CC=CC(=[CH3+])C1" }, { "mz": "115.05423", "structur...
mol_000046
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mol_000047
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mol_000048
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mol_000049
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mol_000050
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mol_000051
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mol_000052
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mol_000053
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mol_000055
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mol_000056
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mol_000057
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mol_000058
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mol_000059
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mol_000060
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mol_000061
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mol_000062
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mol_000063
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mol_000064
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mol_000065
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mol_000066
[ { "mz": "106.06513", "structure": "[NH+]#CC1=CC=CCC1" }, { "mz": "120.08078", "structure": "C=C=CCCC#C[NH+]=C" }, { "mz": "134.09643", "structure": "C=C=C=CCC#C[NH+](C)C" }, { "mz": "156.08078", "structure": "[C+](=C1C=CC=CC1)N1C=CC=C1" }, { "mz": "157.02148", ...
mol_000067
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mol_000068
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mol_000069
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mol_000070
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mol_000071
[ { "mz": "105.08225", "structure": "NC=CCNC[FH+]" }, { "mz": "107.08553", "structure": "[CH2+]#CC1=CCCCC1" }, { "mz": "109.10118", "structure": "[CH2+]#CC1CCCCC1" }, { "mz": "111.11683", "structure": "[CH3+]=CC1CCCCC1" }, { "mz": "114.0462", "structure": "C=C=N...
mol_000072
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mol_000073
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mol_000074
[ { "mz": "102.03383", "structure": "C#CC#CC#CC=[NH2+]" }, { "mz": "104.04948", "structure": "C=C=C=C=C(C)C#[NH+]" }, { "mz": "148.02155", "structure": "N#C[S+]=C=C1C=CC=CC1" }, { "mz": "152.11822", "structure": "C#CC(=C)[NH2+]C1CCNCN1" }, { "mz": "165.99573", "...
mol_000075
[ { "mz": "109.06479", "structure": "[OH+]=C=C1C=CCCC1" }, { "mz": "111.08044", "structure": "[OH+]=C=C1CCCCC1" }, { "mz": "113.09609", "structure": "[OH+]=CC1CCCCC1" }, { "mz": "117.06988", "structure": "CC#[CH+]C1=CC=CC=C1" }, { "mz": "119.08553", "structure":...
mol_000076
[ { "mz": "104.04948", "structure": "[CH+]=C1C=CC=CC1=N" }, { "mz": "105.03349", "structure": "[O+]#CC1=CC=CC=C1" }, { "mz": "106.06513", "structure": "C=C1C=CC=CC1=[NH2+]" }, { "mz": "120.04439", "structure": "C=C=C=C=C(C#[NH+])CO" }, { "mz": "122.06004", "stru...
mol_000077
[ { "mz": "104.04948", "structure": "C=C=C=C(C#[NH+])C=C" }, { "mz": "116.93344", "structure": "[CH2+]C#CBr" }, { "mz": "130.06513", "structure": "C#C[NH+]=C=C1C=CC=CC1" }, { "mz": "148.02155", "structure": "C#CC(=C=C=C)C(=N)[S+]=C" }, { "mz": "150.0372", "struc...
mol_000078
[ { "mz": "100.11208", "structure": "C=CCC[NH2+]CC" }, { "mz": "103.05423", "structure": "[CH2+]#CC1=CC=CC=C1" }, { "mz": "121.0448", "structure": "C#CC1=CC=CC([FH+])=C1" }, { "mz": "123.06045", "structure": "C#CC1=CC=CC([FH+])C1" }, { "mz": "127.03538", "struct...
mol_000079
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mol_000080
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mol_000081
[ { "mz": "107.02399", "structure": "[CH+]=C1C=NC(=O)N=C1" }, { "mz": "138.06619", "structure": "C=C1C=C(C([NH3+])=O)C(=N)N1" }, { "mz": "166.0611", "structure": "C=C1C=CC(NC(=O)N=C=[OH+])N1" }, { "mz": "44.01309", "structure": "[NH+]#CO" }, { "mz": "53.03858", ...
mol_000082
[ { "mz": "105.03349", "structure": "[CH+]=C1C=CC(=O)C=C1" }, { "mz": "107.04914", "structure": "[CH+]=C(O)C#CC(=C)C" }, { "mz": "119.04914", "structure": "C#CC(=C)C#CC(=C)[OH2+]" }, { "mz": "121.06479", "structure": "C=CC(=C)C#CC(=C)[OH2+]" }, { "mz": "129.03349", ...
mol_000083
[ { "mz": "116.01646", "structure": "OC1C=CC(=[SH+])N1" }, { "mz": "117.00048", "structure": "C#CCC=[SH+](=O)=O" }, { "mz": "118.03211", "structure": "OC1CCC(=[SH+])N1" }, { "mz": "141.00048", "structure": "C=C=CC(=C=C)S(=O)#[O+]" }, { "mz": "143.05251", "struct...
mol_000084
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mol_000085
[ { "mz": "104.95603", "structure": "C#CC(=[SH+])Cl" }, { "mz": "106.97168", "structure": "C#CC([SH2+])Cl" }, { "mz": "113.00556", "structure": "[OH+]=C=C1C=CCS1" }, { "mz": "116.95603", "structure": "[C+]#CC=C(S)Cl" }, { "mz": "118.97168", "structure": "C=C=C=C...
mol_000086
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mol_000087
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mol_000088
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mol_000089
[ { "mz": "101.05971", "structure": "CCC=CC(O)=[OH+]" }, { "mz": "112.11208", "structure": "[CH2+]#CCCNCCC" }, { "mz": "115.07536", "structure": "CC(C)C=CC(O)=[OH+]" }, { "mz": "122.09643", "structure": "[CH2+]#CC=C1CCCNC1" }, { "mz": "123.08044", "structure": "...
mol_000090
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mol_000091
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mol_000092
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mol_000093
[ { "mz": "105.06988", "structure": "C#CC(C#[CH2+])=C(C)C" }, { "mz": "121.01065", "structure": "C=C=C([CH2+])C=C=C=S" }, { "mz": "123.0263", "structure": "C=CC(C)=C=C=C=[SH+]" }, { "mz": "129.06988", "structure": "[C+]#CC1=C(C)C=CC=C1C" }, { "mz": "131.08553", ...
mol_000094
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mol_000095
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mol_000096
[ { "mz": "115.05423", "structure": "[C+]#CC1=CC=CCC1=C" }, { "mz": "119.04914", "structure": "[CH2+]C1=CC=CC(=C=O)C1" }, { "mz": "139.05423", "structure": "[C+]#CC#CC1=CC=CCC1=C" }, { "mz": "167.04914", "structure": "[CH+]=C=C=C=C1C=CC(=C=O)CC1=C" }, { "mz": "187.0...
mol_000097
[ { "mz": "198.01612", "structure": "[C+]#CC=C1C=NC(C(F)(F)F)=CC1=O" }, { "mz": "241.94612", "structure": "[C+]#CN=C1CC=CC=C1I" }, { "mz": "297.93351", "structure": "FC(F)(F)C=[NH+]C=C=C=C=C=CI" }, { "mz": "311.94916", "structure": "C=C([NH+]=CC=C=C=C=CI)C(F)(F)F" }, { ...
mol_000098
[ { "mz": "103.05423", "structure": "[CH+]=C1C=CC(=C)C=C1" }, { "mz": "118.06513", "structure": "C=CC(=C)C=C=C=C=[NH2+]" }, { "mz": "119.04914", "structure": "C=CC(=C)C=C=C=C=[OH+]" }, { "mz": "172.07569", "structure": "C=C1C=NC(=C2C=CC(=[CH3+])C=C2)O1" }, { "mz": "...
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