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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 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.
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"
},
{
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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 | [
{
"mz": "41.03858",
"structure": "[CH2+]#CC"
},
{
"mz": "45.03349",
"structure": "CC=[OH+]"
},
{
"mz": "53.03858",
"structure": "C=CC#[CH2+]"
},
{
"mz": "55.05423",
"structure": "[CH2+]#CCC"
},
{
"mz": "67.05423",
"structure": "C#CC(C)=[CH3+]"
},
{
"mz... |
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 | [
{
"mz": "112.07569",
"structure": "[OH+]=C=C1CCNCC1"
},
{
"mz": "128.0706",
"structure": "C=C[NH+]=C(O)OC(=C)C"
},
{
"mz": "204.08192",
"structure": "C#CC(C)C1=CC=C(C(=O)[NH+]=C)C(F)=C1"
},
{
"mz": "269.07208",
"structure": "C=[NH+]C(=O)C1=CC=C(C2=CC=C3OC=NC3=C2)C=C1F"
... |
mol_000087 | [
{
"mz": "106.06513",
"structure": "[NH+]#CC1=CC=CCC1"
},
{
"mz": "125.01525",
"structure": "[CH+]=C1C=C(Cl)C=CC1"
},
{
"mz": "133.10118",
"structure": "C=[CH+](C)C1=CC=C(C)C=C1"
},
{
"mz": "137.01525",
"structure": "C#CC1=CC([ClH+])=CC=C1"
},
{
"mz": "139.0309",
... |
mol_000088 | [
{
"mz": "168.08078",
"structure": "C=C1C=CC2=CC=C(C#[CH2+])NC2=C1"
},
{
"mz": "213.04655",
"structure": "[CH+]=C1C=CC(=C)C=C1C1=CC=C(Cl)C=C1"
},
{
"mz": "242.09643",
"structure": "[C+]#CC1=CC=C2C(=CC(=C)C=C2C2=CC=CC=C2)N1"
},
{
"mz": "244.11208",
"structure": "[C+]#CC1=CC... |
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 | [
{
"mz": "107.04914",
"structure": "C=CC#CC#C[OH+]C"
},
{
"mz": "109.00491",
"structure": "CCO[PH+](=O)=O"
},
{
"mz": "109.06479",
"structure": "C=CC=C=C=C[OH+]C"
},
{
"mz": "111.02056",
"structure": "CCO[PH2+](=O)O"
},
{
"mz": "123.04406",
"structure": "C=[O+]... |
mol_000091 | [
{
"mz": "108.05562",
"structure": "C=[NH+]C1=NC=NC=C1"
},
{
"mz": "110.06004",
"structure": "C=C1C=[NH+]CC(=C)O1"
},
{
"mz": "112.07569",
"structure": "C=C1C=[NH+]CC(C)O1"
},
{
"mz": "112.9901",
"structure": "[CH+]=C=C=NC(=N)Cl"
},
{
"mz": "114.09134",
"struct... |
mol_000092 | [
{
"mz": "102.09134",
"structure": "CCCCC(=[NH2+])O"
},
{
"mz": "112.11208",
"structure": "C#CC[NH+](CC)CC"
},
{
"mz": "129.10224",
"structure": "C#CCCC(O)[NH2+]CN"
},
{
"mz": "160.11208",
"structure": "C#C[NH+](C=C)C1C=CC(=C)CC1"
},
{
"mz": "162.12773",
"struc... |
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 | [
{
"mz": "138.99452",
"structure": "C=C=C=CC(C#[O+])=CCl"
},
{
"mz": "141.01017",
"structure": "[OH+]=CC1=C(Cl)C=CC=C1"
},
{
"mz": "180.08078",
"structure": "C(#[N+]C1=CC=CC=C1)C1=CC=CC=C1"
},
{
"mz": "285.07892",
"structure": "[CH+]=C1NN(C=C2C=CC=CC2)CC(C(Cl)=C=C=C)=C1O"
... |
mol_000095 | [
{
"mz": "116.93344",
"structure": "[CH2+]C#CBr"
},
{
"mz": "118.9127",
"structure": "O=C=[C+]Br"
},
{
"mz": "136.92327",
"structure": "O=C(O)[CH+]Br"
},
{
"mz": "142.94909",
"structure": "C#CC(C)=[C+]Br"
},
{
"mz": "148.94585",
"structure": "[C+]#CC(=C)S(=O)(=... |
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": "... |
End of preview.
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