Benchmarking Retrieval-Augmented Generation for Medicine
Paper • 2402.13178 • Published • 10
Datasets:
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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 2 new columns ({'PMID', 'contents'})
This happened while the json dataset builder was generating data using
hf://datasets/xzhong/ChemRAG/pubmed/pubmed23n0001.jsonl (at revision b8e74aeaff0f31eab70bacf40b050f5b31356bb3)
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 "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1870, in _prepare_split_single
writer.write_table(table)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 622, in write_table
pa_table = table_cast(pa_table, self._schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2292, in table_cast
return cast_table_to_schema(table, schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2240, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
id: string
title: string
content: string
contents: string
PMID: int64
to
{'id': Value(dtype='string', id=None), 'title': Value(dtype='string', id=None), 'content': {'Name': Value(dtype='string', id=None), 'Compound_Description': Sequence(feature=Value(dtype='string', id=None), length=-1, id=None), 'SMILES': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_OPENEYE_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_CAS_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_TRADITIONAL_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_INCHI': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_INCHIKEY': Value(dtype='string', id=None)}}
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 1415, 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 991, in stream_convert_to_parquet
builder._prepare_split(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1741, in _prepare_split
for job_id, done, content in self._prepare_split_single(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1872, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
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 2 new columns ({'PMID', 'contents'})
This happened while the json dataset builder was generating data using
hf://datasets/xzhong/ChemRAG/pubmed/pubmed23n0001.jsonl (at revision b8e74aeaff0f31eab70bacf40b050f5b31356bb3)
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.
id string | title string | content dict |
|---|---|---|
pubchem_compound_0 | Graphostrin G | {
"Name": "Graphostrin G",
"Compound_Description": [
"Graphostrin G is a natural product found in Graphostroma with data available."
],
"SMILES": "CC1CC2=C(C(=C(C=C2C)O)OC)C(=O)O1",
"PUBCHEM_IUPAC_NAME": "(3R)-7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "... |
pubchem_compound_1 | Graphostrin C | {
"Name": "Graphostrin C",
"Compound_Description": [
"Graphostrin C is a natural product found in Graphostroma with data available."
],
"SMILES": "CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)O)O",
"PUBCHEM_IUPAC_NAME": "(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid",
"PUBCHEM_IUPAC_O... |
pubchem_compound_2 | Graphostrin A | {
"Name": "Graphostrin A",
"Compound_Description": [
"Graphostrin A is a natural product found in Graphostroma with data available."
],
"SMILES": "CC(C(C1=NC=C(O1)C2=CC(=C(C=C2)O)Cl)O)O",
"PUBCHEM_IUPAC_NAME": "(1S,2R)-1-[5-(3-chloro-4-hydroxyphenyl)-1,3-oxazol-2-yl]propane-1,2-diol",
"PUBCHEM_IUPAC_OPE... |
pubchem_compound_3 | Guanine 7-oxide | {
"Name": "Guanine 7-oxide",
"Compound_Description": [
"Guanine 7-oxide is a natural product found in Streptomyces with data available."
],
"SMILES": "C1=NC2=NC(=N)NC(=O)C2=[N+]1[O-]",
"PUBCHEM_IUPAC_NAME": "2-imino-7-oxidopurin-7-ium-6-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "2-imino-7-oxido-purin-7-ium-6-... |
pubchem_compound_4 | Hydroxylauroyl-carnitine | {
"Name": "Hydroxylauroyl-carnitine",
"Compound_Description": [
"Hydroxylauroyl-carnitine is a long-chain fatty acid."
],
"SMILES": "C[N+](C)(C)CC(CC(=O)[O-])(C(=O)CCCCCCCCCCCO)O",
"PUBCHEM_IUPAC_NAME": "3,15-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "3... |
pubchem_compound_5 | 5-Hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one | {
"Name": "5-Hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one",
"Compound_Description": [
"5-Hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one is a natural product found in Pongamia pinnata with data available."
],
"SMILES": "CC(=CCOC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)O)C... |
pubchem_compound_6 | [(E)-3-(4-hydroxyphenyl)prop-2-enyl] 3-phenylprop-2-enoate | {
"Name": "[(E)-3-(4-hydroxyphenyl)prop-2-enyl] 3-phenylprop-2-enoate",
"Compound_Description": [
"[(E)-3-(4-hydroxyphenyl)prop-2-enyl] 3-phenylprop-2-enoate is a natural product found in Styrax benzoin with data available."
],
"SMILES": "C1=CC=C(C=C1)C=CC(=O)OCC=CC2=CC=C(C=C2)O",
"PUBCHEM_IUPAC_NAME": "[... |
pubchem_compound_7 | Dirocaftor | {
"Name": "Dirocaftor",
"Compound_Description": [
"Dirocaftor is under investigation in clinical trial NCT03251092 (Study Designed to Assess the Safety, Tolerability and PK of PTI-808 in Healthy Volunteers and in Adults With Cystic Fibrosis)."
],
"SMILES": "C[Si](C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O... |
pubchem_compound_8 | Lugdunomycin | {
"Name": "Lugdunomycin",
"Compound_Description": [
"Lugdunomycin is a natural product found in Streptomyces with data available."
],
"SMILES": "CC1=CC2=C3C(=C1)OC4(C3=C(C=C2)O)C5=C(C(C67C4(CC(C6)O)C(=O)NC7=O)O)C(=CC=C5)OC",
"PUBCHEM_IUPAC_NAME": "(1R,2S,9R,10S,15R)-5',9,15-trihydroxy-7-methoxy-10'-methyl... |
pubchem_compound_9 | Hispidulactone A | {
"Name": "Hispidulactone A",
"Compound_Description": [
"Hispidulactone A is a natural product found in Chaetosphaeronema hispidulum with data available."
],
"SMILES": "CC1CCCCCC2=C(C(=CC(=C2)OC)O)C(=O)O1",
"PUBCHEM_IUPAC_NAME": "(3R)-12-hydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one... |
pubchem_compound_10 | Hispidulactone C | {
"Name": "Hispidulactone C",
"Compound_Description": [
"Hispidulactone C is a natural product found in Chaetosphaeronema hispidulum with data available."
],
"SMILES": "CC1CC(CCCC2=C(C(=CC(=C2)OC)O)C(=O)O1)O",
"PUBCHEM_IUPAC_NAME": "(3R,5S)-5,12-dihydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzox... |
pubchem_compound_11 | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one | {
"Name": "(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one",
"Compound_Description": [
"(1R,2S,4S,... |
pubchem_compound_12 | (E)-2-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | {
"Name": "(E)-2-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enoic acid",
"Compound_Description": [
"(E)-2-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is a natural product found in Populus tomentosa and Populus tremuloides with data available."
],
"SMILES": "C1=CC=C(C=C1)CC(=CC2=CC(=C(C=C2)O)O)C(=O)O",
"PUBC... |
pubchem_compound_13 | (E)-2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | {
"Name": "(E)-2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid",
"Compound_Description": [
"(E)-2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is a natural product found in Populus tremuloides with data available."
],
"SMILES": "COC1=C(C=CC(=C1)C=C(CC2=CC=CC=C2)C(=O)O)O",
"PUBCHEM_IUPAC_N... |
pubchem_compound_14 | Cyproflanilide | {
"Name": "Cyproflanilide",
"Compound_Description": [
"Cyproflanilide is a member of the class of benzamides that is benzene in which the hydrogens at positions 1, 2 and 3 are susbtituted by [2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]aminocarbonyl, fluoro, and (cyclopropylmethyl... |
pubchem_compound_15 | 3,4-Dimethoxy-1-naphthamide | {
"Name": "3,4-Dimethoxy-1-naphthamide",
"Compound_Description": [
"3,4-Dimethoxy-1-naphthamide is a natural product found in Streptomyces spectabilis with data available."
],
"SMILES": "COC1=C(C2=CC=CC=C2C(=C1)C(=O)N)OC",
"PUBCHEM_IUPAC_NAME": "3,4-dimethoxynaphthalene-1-carboxamide",
"PUBCHEM_IUPAC_OP... |
pubchem_compound_16 | Thr-Lys-Leu | {
"Name": "Thr-Lys-Leu",
"Compound_Description": [
"Thr-Lys-Leu is a peptide."
],
"SMILES": "CC(C)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)N",
"PUBCHEM_IUPAC_NAME": "(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S... |
pubchem_compound_17 | 1,2,4,5,8-Pentahydroxy-6-methylanthracene-9,10-dione | {
"Name": "1,2,4,5,8-Pentahydroxy-6-methylanthracene-9,10-dione",
"Compound_Description": [
"1,2,4,5,8-Pentahydroxy-6-methylanthracene-9,10-dione is a natural product found in Asahinea chrysantha and Asahinea scholanderi with data available."
],
"SMILES": "CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O)O",
... |
pubchem_compound_18 | (2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid | {
"Name": "(2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid",
"Compound_Description": [
"(2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-ox... |
pubchem_compound_19 | Phomopsuidiol | {
"Name": "Phomopsuidiol",
"Compound_Description": [
"Phomopsuidiol is a natural product found in Phomopsis with data available."
],
"SMILES": "COCC(C1=CC=C(C=C1)O)O",
"PUBCHEM_IUPAC_NAME": "4-[(1R)-1-hydroxy-2-methoxyethyl]phenol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "4-[(1R)-1-hydroxy-2-methoxy-ethyl]phenol... |
pubchem_compound_20 | Dendryphiellic acid B | {
"Name": "Dendryphiellic acid B",
"Compound_Description": [
"Dendryphiellic acid B is a medium-chain fatty acid."
],
"SMILES": "CC(CCO)C=CC=CC(=O)O",
"PUBCHEM_IUPAC_NAME": "(2E,4E,6S)-8-hydroxy-6-methylocta-2,4-dienoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2E,4E,6S)-8-hydroxy-6-methyl-octa-2,4-dienoic... |
pubchem_compound_21 | (2R)-7-hydroxy-2-methyl-2,3-dihydrochromen-4-one | {
"Name": "(2R)-7-hydroxy-2-methyl-2,3-dihydrochromen-4-one",
"Compound_Description": [
"(2R)-7-hydroxy-2-methyl-2,3-dihydrochromen-4-one is a natural product found in Kionochaeta pughii with data available."
],
"SMILES": "CC1CC(=O)C2=C(O1)C=C(C=C2)O",
"PUBCHEM_IUPAC_NAME": "(2R)-7-hydroxy-2-methyl-2,3-di... |
pubchem_compound_22 | (2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid | {
"Name": "(2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid",
"Compound_Description": [
"(2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid is a natural product found in Micromonospora griseorubida with data available."
],
"SMILES": "CCC(C(C)C=CC=CC(=O)O)O",
"PUBCHEM_IUPAC_NAME": "(2E,4E,6S,7S)-7-... |
pubchem_compound_23 | (4R)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid | {
"Name": "(4R)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid",
"Compound_Description": [
"(4R)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid is a natural product found in Cedrus libani with data available."
],
"SMILES": "CC(CC(=O)C)C1CCC(=CC1)C(=O)O",
"PUBCHEM_IUPAC_NAME": "(4R)-4-[(2R)... |
pubchem_compound_24 | (4S)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid | {
"Name": "(4S)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid",
"Compound_Description": [
"(4S)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid is a natural product found in Cedrus libani with data available."
],
"SMILES": "CC(CC(=O)C)C1CCC(=CC1)C(=O)O",
"PUBCHEM_IUPAC_NAME": "(4S)-4-[(2R)... |
pubchem_compound_25 | (2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid | {
"Name": "(2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid",
"Compound_Description": [
"(2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid is a natural product found in Senecio angulatus with data available."
],
"SMILES": "CC=C(CC(C)C(C)(C(=O)O)O)C(=O)O",
"PUBCHEM_IUPAC_NAME": "... |
pubchem_compound_26 | (E,5R,6S)-6-hydroxy-3,5,6-trimethylhept-2-enedioic acid | {
"Name": "(E,5R,6S)-6-hydroxy-3,5,6-trimethylhept-2-enedioic acid",
"Compound_Description": [
"(E,5R,6S)-6-hydroxy-3,5,6-trimethylhept-2-enedioic acid is a natural product found in Senecio nemorensis with data available."
],
"SMILES": "CC(CC(=CC(=O)O)C)C(C)(C(=O)O)O",
"PUBCHEM_IUPAC_NAME": "(E,5R,6S)-6-h... |
pubchem_compound_27 | (1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one | {
"Name": "(1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one",
"Compound_Description": [
"(1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one is a natural product found in Botryotrichum with data available."
],
"SMILES": "CC1CC2C(O2)C=CC(CC(=O)O1)O",
"... |
pubchem_compound_28 | methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate | {
"Name": "methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate",
"Compound_Description": [
"methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabic... |
pubchem_compound_29 | [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate | {
"Name": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate",
"Compound_Description": [
"[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[... |
pubchem_compound_30 | [(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate | {
"Name": "[(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate",
"Compound_Description": [
"[(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxi... |
pubchem_compound_31 | (Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid | {
"Name": "(Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid",
"Compound_Description": [
"(Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid is a natural product found in Boehmeria nivea with data available."
],
"SMILES": "CCCCCC=CC(C(C(CCCCCCCC(=O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(Z,9R,10R,11S)-... |
pubchem_compound_32 | Asterinin D | {
"Name": "Asterinin D",
"Compound_Description": [
"Asterinin D is a natural product found in Aster tataricus with data available."
],
"SMILES": "CCC(C(=O)NC(CO)C(=O)NC(CC(=O)NC(CC)C(=O)O)C1=CC=CC=C1)NC(=O)C2=CC=CN2",
"PUBCHEM_IUPAC_NAME": "(2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbony... |
pubchem_compound_33 | (3S)-3,6-dimethylheptane-2,4-dione | {
"Name": "(3S)-3,6-dimethylheptane-2,4-dione",
"Compound_Description": [
"(3S)-3,6-dimethylheptane-2,4-dione is a natural product found in Megaselia halterata with data available."
],
"SMILES": "CC(C)CC(=O)C(C)C(=O)C",
"PUBCHEM_IUPAC_NAME": "(3S)-3,6-dimethylheptane-2,4-dione",
"PUBCHEM_IUPAC_OPENEYE_N... |
pubchem_compound_34 | N-[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide | {
"Name": "N-[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide",
"Compound_Description": [
"N-[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acet... |
pubchem_compound_35 | [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate | {
"Name": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate",
"Compound_Description": [
"[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-(furan-... |
pubchem_compound_36 | (2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol | {
"Name": "(2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol",
"Compound_Description": [
"(2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol is a natural product found in Primula veris with data available."
],
"SMILES": "C(C(C1C(C(C(C(O1)O)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(2... |
pubchem_compound_37 | (E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide | {
"Name": "(E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide",
"Compound_Description": [
"(E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide is a natural product found in Capsicum annuum with data available."
],
"SMILES": "CC(CO)C=CCCCCC(=O)NCC1=CC(=C(C=C... |
pubchem_compound_38 | (E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide | {
"Name": "(E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide",
"Compound_Description": [
"(E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide is a natural product found in Capsicum annuum with data available."
],
"SMILES": "CC(CO)C=CCCCCC(=O)NCC1=CC(=C(C=C... |
pubchem_compound_39 | (E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol | {
"Name": "(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol",
"Compound_Description": [
"(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol is a natural product found in Zingiber montanum with data available."
],
"SMILES": "CC(C=CC1=CC(=C(C=C1)OC)OC)O",
"PUBCHEM_IUPAC_NAME": "(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-... |
pubchem_compound_40 | [(2R)-2,3-dihydroxypropyl] heptadecanoate | {
"Name": "[(2R)-2,3-dihydroxypropyl] heptadecanoate",
"Compound_Description": [
"[(2R)-2,3-dihydroxypropyl] heptadecanoate is a natural product found in Gynura japonica with data available."
],
"SMILES": "CCCCCCCCCCCCCCCCC(=O)OCC(CO)O",
"PUBCHEM_IUPAC_NAME": "[(2R)-2,3-dihydroxypropyl] heptadecanoate",
... |
pubchem_compound_41 | (1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol | {
"Name": "(1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol",
"Compound_Description": [
"(1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0... |
pubchem_compound_42 | (2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | {
"Name": "(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",
"Compound_Description": [
"(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is a natural product found... |
pubchem_compound_43 | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol | {
"Name": "(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-tr... |
pubchem_compound_44 | 4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one | {
"Name": "4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one",
"Compound_Description": [
"4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2... |
pubchem_compound_45 | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxyhexanimidothioate | {
"Name": "[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxyhexanimidothioate",
"Compound_Description": [
"[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxyhexanimidothioate is a natural product found in Erysimum rhaetic... |
pubchem_compound_46 | [(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44... | {
"Name": "[(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,2... |
pubchem_compound_47 | [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-... | {
"Name": "[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradec... |
pubchem_compound_48 | (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one | {
"Name": "(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one",
"Compound_Description": [
"(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.... |
pubchem_compound_49 | (3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine | {
"Name": "(3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine",
"Compound_Description": [
"(3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,... |
pubchem_compound_50 | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one | {
"Name": "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one",
"Compound_Description": [
"5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5R)-... |
pubchem_compound_51 | [(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate | {
"Name": "[(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate",
"Compound_Descript... |
pubchem_compound_52 | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-... | {
"Name": "(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]o... |
pubchem_compound_53 | (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol | {
"Name": "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol",
"Compound_Description": [
"(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4... |
pubchem_compound_54 | (1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione | {
"Name": "(1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione",
"Compound_Description": [
"(1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione is a natural product found in Oryza sativa with data... |
pubchem_compound_55 | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol | {
"Name": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"Compound_Description": [
"(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,1... |
pubchem_compound_56 | methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate | {
"Name": "methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate",
"Compound_Description": [
"methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate is a natural product found in Erythroxylum with data available."
]... |
pubchem_compound_57 | PCB-1262 | {
"Name": "PCB-1262",
"Compound_Description": [
"Pcb-1262 is a clear colorless viscous liquid. (NTP, 1992)"
],
"SMILES": "CC1=NN=C(C=C1)N2C(C(=C(C3=CC=C(C=C3)C(C)C)O)C(=O)C2=O)C4=CC=C(C=C4)C(=O)C.CC1=NN=C(C=C1)N2C(C(=C(C3=CC=C(C=C3)C4CCCCC4)O)C(=O)C2=O)C5=CC=C(C=C5)OC(F)(F)F.CC1=NN=C(C=C1)N2C(C(=C(C3=CC=C(C... |
pubchem_compound_58 | [(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-methylpropyl)-2,5-dihydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate | {
"Name": "[(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-methylpropyl)-2,5-dihydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate",
"Compound_Description": [
"[(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2... |
pubchem_compound_59 | (1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid | {
"Name": "(1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid",
"Compound_Description": [
"(1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid is a natural product fou... |
pubchem_compound_60 | [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate | {
"Name": "[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate",
"Compound_Description": [
"[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate is a natural product found in Schouwia purpure... |
pubchem_compound_61 | [(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | {
"Name": "[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",
"Compound_Description": [
"[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-... |
pubchem_compound_62 | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | {
"Name": "[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"Compound_Description": [
"[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy... |
pubchem_compound_63 | rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol | {
"Name": "rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol",
"Compound_Description": [
"rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol is a natural product found in Myristica fragrans with data available."
],
"SMILES"... |
pubchem_compound_64 | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol | {
"Name": "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol",
"Compound_Description": [
"(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol is a natural product found in Cladogynos orientalis and Caroxylon tetrandrum with data available."
],
"SMILE... |
pubchem_compound_65 | (1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene | {
"Name": "(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene",
"Compound_Description": [
"(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene is a natural produ... |
pubchem_compound_66 | (1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid | {
"Name": "(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",
"Compound_Description": [
"(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is a natural product... |
pubchem_compound_67 | [(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate | {
"Name": "[(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate",
"Compound_Description": [
"[(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2... |
pubchem_compound_68 | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one | {
"Name": "3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one",
"Compound_Description": [
"3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]o... |
pubchem_compound_69 | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol | {
"Name": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"Compound_Description": [
"(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,... |
pubchem_compound_70 | (1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde | {
"Name": "(1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde",
"Compound_Description": [
"(1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde is a natur... |
pubchem_compound_71 | [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | {
"Name": "[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-en... |
pubchem_compound_72 | (1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane | {
"Name": "(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane",
"Compound_Description": [
"(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane is a natural product found in Huperzia serrata with data available."
],
"SMILES": "CC1CC2CCC34C2... |
pubchem_compound_73 | (2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one | {
"Name": "(2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",
"Compound_Description": [
"(2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-t... |
pubchem_compound_74 | 3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | {
"Name": "3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",
"Compound_Description": [
"3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6... |
pubchem_compound_75 | (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol | {
"Name": "(6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol",
"Compound_Description": [
"(6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is a natural product found in Phaseolus vulgaris and Erythrina poeppigiana with data available."
],
"SMILES": "C1C2C(C3=C(O1)C=C(C=C3)O)... |
pubchem_compound_76 | [(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate | {
"Name": "[(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate",
"Compound_Description": [
"[(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1... |
pubchem_compound_77 | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxybutanimidothioate | {
"Name": "[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxybutanimidothioate",
"Compound_Description": [
"[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxybutanimidothioate is a natural product found in Erysimum odoratu... |
pubchem_compound_78 | (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one | {
"Name": "(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one",
"Compound_Description": [
"(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]fu... |
pubchem_compound_79 | (3S)-1,4-epi-3-hydroxyacorenone | {
"Name": "(3S)-1,4-epi-3-hydroxyacorenone",
"Compound_Description": [
"(3S)-1,4-epi-3-hydroxyacorenone is a natural product found in Colletotrichum gloeosporioides with data available."
],
"SMILES": "CC1C(CC(C12CC=C(C(=O)C2)C)C(C)C)O",
"PUBCHEM_IUPAC_NAME": "(1S,2S,4R,5R)-2-hydroxy-1,8-dimethyl-4-propan-... |
pubchem_compound_80 | (3S,10R)-1,4-epi-3,10-dihydroxyacorenone | {
"Name": "(3S,10R)-1,4-epi-3,10-dihydroxyacorenone",
"Compound_Description": [
"(3S,10R)-1,4-epi-3,10-dihydroxyacorenone is a natural product found in Colletotrichum gloeosporioides with data available."
],
"SMILES": "CC1C(CC(C12CC(=O)C(=CC2O)C)C(C)C)O",
"PUBCHEM_IUPAC_NAME": "(1S,2S,4R,5S,10R)-2,10-dihy... |
pubchem_compound_81 | (3S,7R)-1,4-epi-3,7-dihydroxyacoren-10-one | {
"Name": "(3S,7R)-1,4-epi-3,7-dihydroxyacoren-10-one",
"Compound_Description": [
"(3S,7R)-1,4-epi-3,7-dihydroxyacoren-10-one is a natural product found in Colletotrichum gloeosporioides with data available."
],
"SMILES": "CC1C(CC(C12CC(C(=CC2=O)C)O)C(C)C)O",
"PUBCHEM_IUPAC_NAME": "(1S,2S,4R,5S,7R)-2,7-di... |
pubchem_compound_82 | (7R)-1,4-epi-7-hydroxyacoren-10-one | {
"Name": "(7R)-1,4-epi-7-hydroxyacoren-10-one",
"Compound_Description": [
"(7R)-1,4-epi-7-hydroxyacoren-10-one is a natural product found in Colletotrichum gloeosporioides with data available."
],
"SMILES": "CC1CCC(C12CC(C(=CC2=O)C)O)C(C)C",
"PUBCHEM_IUPAC_NAME": "(1R,4R,5R,7R)-7-hydroxy-1,8-dimethyl-4-p... |
pubchem_compound_83 | (1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17... | {
"Name": "(1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(... |
pubchem_compound_84 | Dictyobispyrone B | {
"Name": "Dictyobispyrone B",
"Compound_Description": [
"Dictyobispyrone B is a natural product found in Dictyostelium giganteum with data available."
],
"SMILES": "CC=CCCCCCCCCCCC1=C2C(=CC(=O)O1)CC(OC2=O)C",
"PUBCHEM_IUPAC_NAME": "(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-di... |
pubchem_compound_85 | 3-Epi-nobilin | {
"Name": "3-Epi-nobilin",
"Compound_Description": [
"3-Epi-nobilin is a natural product found in Balsamorhiza sagittata with data available."
],
"SMILES": "CC=C(C)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)O)C",
"PUBCHEM_IUPAC_NAME": "[(3aS,4R,6Z,9R,10E,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,... |
pubchem_compound_86 | Cosmochlorin A | {
"Name": "Cosmochlorin A",
"Compound_Description": [
"Cosmochlorin A is a natural product found in Pseudocosmospora vilior with data available."
],
"SMILES": "CC(=CC(=CC(=O)O)C)C=CC=C(C)C1=C(C(=CC(=C1Cl)O)O)Cl",
"PUBCHEM_IUPAC_NAME": "(2E,4E,6E,8E)-9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,... |
pubchem_compound_87 | N-[2-[4-(4-Acetoxy-6,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide | {
"Name": "N-[2-[4-(4-Acetoxy-6,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide",
"Compound_Description": [
"N-[2-[4-(4-Acetoxy-6,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide is a natural product found in Swinglea glutinosa with data available."
],
"SMILES": "CC(=CCOC1=C... |
pubchem_compound_88 | N-[2-[4-(6-Acetoxy-4,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide | {
"Name": "N-[2-[4-(6-Acetoxy-4,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide",
"Compound_Description": [
"N-[2-[4-(6-Acetoxy-4,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide is a natural product found in Swinglea glutinosa with data available."
],
"SMILES": "CC(=CCOC1=C... |
pubchem_compound_89 | Neomacrophorin VI | {
"Name": "Neomacrophorin VI",
"Compound_Description": [
"Neomacrophorin VI is a natural product found in Trichoderma with data available."
],
"SMILES": "CC1(C2CCC(=C)C(C2(CCC1O)C)CC34C(O3)C(=O)C(=CC4=O)CO)C",
"PUBCHEM_IUPAC_NAME": "(1S,6R)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,... |
pubchem_compound_90 | (5R,7R,9R)-7,9-dihydroxy-5-decanolide | {
"Name": "(5R,7R,9R)-7,9-dihydroxy-5-decanolide",
"Compound_Description": [
"(5R,7R,9R)-7,9-dihydroxy-5-decanolide is a natural product found in Cylindrocarpon with data available."
],
"SMILES": "CC(CC(CC1CCCC(=O)O1)O)O",
"PUBCHEM_IUPAC_NAME": "(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]oxan-2-one",
"PUBCHEM_... |
pubchem_compound_91 | (4E,6R,9R)-dihydroxydec-4-enoic acid | {
"Name": "(4E,6R,9R)-dihydroxydec-4-enoic acid",
"Compound_Description": [
"(4E,6R,9R)-dihydroxydec-4-enoic acid is a natural product found in Cylindrocarpon with data available."
],
"SMILES": "CC(CCC(C=CCCC(=O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(E,6R,9R)-6,9-dihydroxydec-4-enoic acid",
"PUBCHEM_IUPAC_OPEN... |
pubchem_compound_92 | Neomacrophorin IV | {
"Name": "Neomacrophorin IV",
"Compound_Description": [
"Neomacrophorin IV is a natural product found in Trichoderma with data available."
],
"SMILES": "CC(CC(=O)OCC1=CC(=O)C2(C(C1=O)O2)CC3C(=C)CCC4C3(CCC(C4(C)C)O)C)O",
"PUBCHEM_IUPAC_NAME": "[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-meth... |
pubchem_compound_93 | Neomacrophorin V | {
"Name": "Neomacrophorin V",
"Compound_Description": [
"Neomacrophorin V is a natural product found in Trichoderma with data available."
],
"SMILES": "CC1(C2CCC(=C)C(C2(CCC1O)C)CC34C(O3)C(C(=CC4=O)CO)O)C",
"PUBCHEM_IUPAC_NAME": "(1S,5R,6S)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,... |
pubchem_compound_94 | Asperisocoumarin A | {
"Name": "Asperisocoumarin A",
"Compound_Description": [
"Asperisocoumarin A is a natural product found in Aspergillus with data available."
],
"SMILES": "CC1=CC2=C(C3=C(C=C2)C(=O)C(=C(C)C)O3)C(=O)O1",
"PUBCHEM_IUPAC_NAME": "7-methyl-2-propan-2-ylidenefuro[3,2-h]isochromene-3,9-dione",
"PUBCHEM_IUPAC_O... |
pubchem_compound_95 | Asperisocoumarin E | {
"Name": "Asperisocoumarin E",
"Compound_Description": [
"Asperisocoumarin E is a natural product found in Aspergillus with data available."
],
"SMILES": "CC1CC2=C(C(=C(C=C2)C(=O)C(=O)C(C)C)O)C(=O)O1",
"PUBCHEM_IUPAC_NAME": "1-[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl]-3-methylbutane-1,2-... |
pubchem_compound_96 | Varioloid A | {
"Name": "Varioloid A",
"Compound_Description": [
"Varioloid A is a natural product found in Paecilomyces variotii with data available."
],
"SMILES": "COC1=C(C(=C(C2=C1OC3C2(C4=CC=CC=C4N3)OC)OC)OC)C5=CNC6=CC=CC=C65",
"PUBCHEM_IUPAC_NAME": "(5aS,10bS)-3-(1H-indol-3-yl)-1,2,4,10b-tetramethoxy-5a,6-dihydro-... |
pubchem_compound_97 | Heterophyllene C | {
"Name": "Heterophyllene C",
"Compound_Description": [
"Heterophyllene C is a natural product found in Morus alba with data available."
],
"SMILES": "CC(C)(C(CC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "2-(2,3-dihydroxy-3-methylbutyl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-di... |
pubchem_compound_98 | Rhytidenone H | {
"Name": "Rhytidenone H",
"Compound_Description": [
"Rhytidenone H is a natural product found in Rhytidhysteron rufulum with data available."
],
"SMILES": "CC(=O)OC1C=CC(=O)C2=CCCC3(C12)OC4=CC=CC5=C4C(=CC=C5)O3",
"PUBCHEM_IUPAC_NAME": "[(1R,8aS)-4-oxospiro[1,6,7,8a-tetrahydronaphthalene-8,3'-2,4-dioxatri... |
pubchem_compound_99 | Lobariether B | {
"Name": "Lobariether B",
"Compound_Description": [
"Lobariether B is a natural product found in Lobaria orientalis with data available."
],
"SMILES": "CC1=CC(=C(C(=C1C(=O)OC)OC2=C(C(=C(C3=C2C(OC3=O)OC)O)C)O)CO)OC",
"PUBCHEM_IUPAC_NAME": "methyl 2-[[(3S)-5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzof... |
End of preview.
The PubMed Corpus in MedRAG
This HF dataset contains the snippets from the PubMed corpus used in MedRAG. It can be used for medical Retrieval-Augmented Generation (RAG).
News
- (02/26/2024) The "id" column has been reformatted. A new "PMID" column is added.
Dataset Details
Dataset Descriptions
PubMed is the most widely used literature resource, containing over 36 million biomedical articles. For MedRAG, we use a PubMed subset of 23.9 million articles with valid titles and abstracts. This HF dataset contains our ready-to-use snippets for the PubMed corpus, including 23,898,701 snippets with an average of 296 tokens.
Dataset Structure
Each row is a snippet of PubMed, which includes the following features:
- id: a unique identifier of the snippet
- title: the title of the PubMed article from which the snippet is collected
- content: the abstract of the PubMed article from which the snippet is collected
- contents: a concatenation of 'title' and 'content', which will be used by the BM25 retriever
Uses
Direct Use
git clone https://huggingface.co/datasets/MedRAG/pubmed
Use in MedRAG
>> from src.medrag import MedRAG
>> question = "A lesion causing compression of the facial nerve at the stylomastoid foramen will cause ipsilateral"
>> options = {
"A": "paralysis of the facial muscles.",
"B": "paralysis of the facial muscles and loss of taste.",
"C": "paralysis of the facial muscles, loss of taste and lacrimation.",
"D": "paralysis of the facial muscles, loss of taste, lacrimation and decreased salivation."
}
>> medrag = MedRAG(llm_name="OpenAI/gpt-3.5-turbo-16k", rag=True, retriever_name="MedCPT", corpus_name="PubMed")
>> answer, snippets, scores = medrag.answer(question=question, options=options, k=32) # scores are given by the retrieval system
Citation
@article{xiong2024benchmarking,
title={Benchmarking Retrieval-Augmented Generation for Medicine},
author={Guangzhi Xiong and Qiao Jin and Zhiyong Lu and Aidong Zhang},
journal={arXiv preprint arXiv:2402.13178},
year={2024}
}
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