From 723e757f8382c1e3b338776eefb4a575a8502a77 Mon Sep 17 00:00:00 2001 From: oyurekten <103259724+oyurekten@users.noreply.github.com> Date: Mon, 14 Oct 2024 14:16:25 +0100 Subject: [PATCH] refactor: study metadata data model provider is refactored. added a default fix_new_lines_in_cells parameter to parse isa table file --- .../isatab/default/parser/isa_table_parser.py | 78 ++- metabolights_utils/provider/study_provider.py | 119 +++- .../test_parse_isa_table_from_fs.py | 31 + .../provider/test_study_provider.py | 38 ++ .../m_invalid_cell_context_2.txt | 586 ++++++++++++++++++ 5 files changed, 817 insertions(+), 35 deletions(-) create mode 100644 tests/test-data/isa-table-files/m_invalid_cell_context_2.txt diff --git a/metabolights_utils/isatab/default/parser/isa_table_parser.py b/metabolights_utils/isatab/default/parser/isa_table_parser.py index ff9bd1a..491bb90 100644 --- a/metabolights_utils/isatab/default/parser/isa_table_parser.py +++ b/metabolights_utils/isatab/default/parser/isa_table_parser.py @@ -21,29 +21,64 @@ from metabolights_utils.utils.hash_utils import MetabolightsHashUtils as HashUtils -def fix_empty_rows( +def fix_isa_table_file( file_path: str, messages: List[ParserMessage], read_encoding: str, write_encoding: str, + fix_empty_rows: bool = True, + fix_new_lines_in_cells: bool = True, + max_iteration_to_fix_new_lines_in_cells: int = 5, ): + if not fix_new_lines_in_cells and not fix_empty_rows: + return + basename = os.path.basename(file_path) with open(file_path, "r", encoding=read_encoding) as f: - lines = f.readlines() - updated_lines = [ - line.strip("\n").strip("\r") for line in lines if line and line.strip() - ] - updated_lines = [f"{line}\n" for line in updated_lines] - if len(updated_lines) != len(lines): - basename = os.path.basename(file_path) - messages.append( - ParserMessage( - type=ParserMessageType.WARNING, - short=f"Empty rows are in file: {basename}", - detail=f"Empty rows are removed from {basename}", + file_content = f.read() + find_empty_lines = None + find_new_lines_in_cells = None + if fix_empty_rows: + find_empty_lines = re.findall(r"[\r\n][\r\n]+", file_content) + if find_empty_lines: + messages.append( + ParserMessage( + type=ParserMessageType.WARNING, + short=f"Removed empty lines in {basename}.", + detail=f"Removed empty lines in {basename}", + ) ) + file_content = re.sub(r"[\r\n][\r\n]+", r"\n", file_content) + if fix_new_lines_in_cells: + new_line_in_cells_pattern = r'\t"([^\t]*)([\r\n]+)([^\t]*)"\t' + find_new_lines_in_cells = re.findall( + new_line_in_cells_pattern, file_content ) + + if find_new_lines_in_cells: + max_iteration = max_iteration_to_fix_new_lines_in_cells + iteration = 0 + while True: + new_file_content = re.sub( + new_line_in_cells_pattern, r'\t"\1\3"\t', file_content + ) + if new_file_content == file_content: + break + if iteration < 1: + messages.append( + ParserMessage( + type=ParserMessageType.WARNING, + short=f"Removed new line characters in {basename} file table cells.", + detail=f"Removed new line characters in {basename} file table cells.", + ) + ) + iteration += 1 + if iteration > max_iteration: + break + file_content = new_file_content + + if find_empty_lines or find_new_lines_in_cells: with open(file_path, "w", encoding=write_encoding) as f: - f.writelines(updated_lines) + f.write(file_content) def parse_isa_file_content( @@ -52,10 +87,11 @@ def parse_isa_file_content( messages: List[ParserMessage], fix_unicode_exceptions: bool = False, remove_empty_rows: bool = False, + remove_new_lines_in_cells: bool = False, ) -> Tuple[IsaTableFile, List[ParserMessage]]: try: if remove_empty_rows: - fix_empty_rows(file_path, messages, "utf-8", "utf-8") + fix_isa_table_file(file_path, messages, "utf-8", "utf-8") with open(file_path, "r", encoding="utf-8") as f: model = parser(f, messages=messages) return model, messages @@ -63,7 +99,15 @@ def parse_isa_file_content( if fix_unicode_exceptions: try: if remove_empty_rows: - fix_empty_rows(file_path, messages, "latin-1", "latin-1") + fix_isa_table_file( + file_path, + messages, + "latin-1", + "latin-1", + remove_empty_rows, + remove_new_lines_in_cells, + max_iteration_to_fix_new_lines_in_cells=5, + ) with open(file_path, "r", encoding="latin-1") as f: model = parser(f, messages=messages) message = ParserMessage( @@ -106,6 +150,7 @@ def parse_isa_table_sheet_from_fs( sort_options: List[TsvFileSortOption] = None, fix_unicode_exceptions: bool = False, remove_empty_rows: bool = False, + remove_new_lines_in_cells: bool = False ) -> Tuple[IsaTableFile, List[ParserMessage]]: basename = os.path.basename(file_path) dirname = os.path.basename(os.path.dirname(file_path)) @@ -154,6 +199,7 @@ def parse_isa_table_sheet_from_fs( messages=read_messages, fix_unicode_exceptions=fix_unicode_exceptions, remove_empty_rows=remove_empty_rows, + remove_new_lines_in_cells=remove_new_lines_in_cells ) isa_table_file: IsaTableFile = table if isa_table_file: diff --git a/metabolights_utils/provider/study_provider.py b/metabolights_utils/provider/study_provider.py index 3be1da1..3ec2b0c 100644 --- a/metabolights_utils/provider/study_provider.py +++ b/metabolights_utils/provider/study_provider.py @@ -1,6 +1,8 @@ import logging import os + from abc import ABC, abstractmethod +from pathlib import Path from typing import List, Set, Tuple, Union from metabolights_utils.isatab.default.parser.investigation_parser import ( @@ -40,6 +42,42 @@ logger = logging.getLogger(__name__) +class AbstractMetadataFileProvider(ABC): + + @abstractmethod + def get_study_metadata_path( + self, study_id: str, file_relative_path: Union[None, str] = None + ) -> str: + pass + + @abstractmethod + def exists( + self, study_id: str, file_relative_path: Union[None, str] = None + ) -> bool: + pass + + +class DefaultStudyMetadataFileProvider(AbstractMetadataFileProvider): + def __init__(self, study_metadata_root_path: str): + self.study_metadata_root_path = study_metadata_root_path + + def get_study_metadata_path( + self, study_id: str, file_relative_path: Union[None, str] = None + ) -> str: + if file_relative_path: + return os.path.join( + self.study_metadata_root_path, study_id, file_relative_path + ) + else: + return os.path.join(self.study_metadata_root_path, study_id) + + def exists( + self, study_id: str, file_relative_path: Union[None, str] = None + ) -> bool: + file_path = Path(self.get_study_metadata_path(study_id, file_relative_path)) + return file_path.resolve().exists() + + class AbstractDbMetadataCollector(ABC): @abstractmethod @@ -90,9 +128,11 @@ def __init__( self, db_metadata_collector: Union[None, AbstractDbMetadataCollector] = None, folder_metadata_collector: Union[None, AbstractFolderMetadataCollector] = None, + metadata_file_provider: Union[None, AbstractMetadataFileProvider] = None, ) -> None: self.db_metadata_collector = db_metadata_collector self.folder_metadata_collector = folder_metadata_collector + self.metadata_file_provider = metadata_file_provider def _add_parse_messages( self, @@ -175,6 +215,36 @@ def set_organisms(self, samples_file: SamplesFile, isa_table: SamplesFile): ) samples_file.organism_and_organism_part_pairs = list(pairs) + def get_file_path( + self, + relative_file_path: str, + folder: Union[None, str], + study_id: Union[None, str], + ): + if not folder: + if not self.metadata_file_provider: + raise ValueError("Define metadata file povider if folder is None.") + file_path = self.metadata_file_provider.get_study_metadata_path( + study_id, relative_file_path + ) + else: + file_path = os.path.join(folder, relative_file_path) + return file_path + + def get_study_metadata_path( + self, + folder: Union[None, str], + study_id: Union[None, str], + ) -> Tuple[str, bool]: + if not folder: + study_path = self.metadata_file_provider.get_study_metadata_path(study_id) + exist = self.metadata_file_provider.exists(study_path) + else: + study_path = folder + real_path = os.path.realpath(folder) + exist = os.path.exists(real_path) + return study_path, exist + def get_phase1_input_data( self, study_id: str, @@ -183,7 +253,7 @@ def get_phase1_input_data( ) -> MetabolightsStudyModel: model: MetabolightsStudyModel = MetabolightsStudyModel() logger.debug("Load i_Investigation.txt file on %s for %s", folder, study_id) - self.update_investigation_file(model, folder) + self.update_investigation_file(model, folder, study_id=study_id) if self.db_metadata_collector and connection: logger.debug("Load %s study database metadata.", study_id) self.update_study_db_metadata( @@ -213,7 +283,9 @@ def get_phase1_input_data( folders_in_hierarchy = set() investigation = model.investigation for study_item in investigation.studies: - file_path = os.path.join(folder, study_item.file_name) + + file_path = self.get_file_path(study_item.file_name, folder, study_id) + logger.debug("Load sample file headers %s", study_item.file_name) samples_isa_table, messages = parse_isa_table_sheet_from_fs( file_path, @@ -257,7 +329,8 @@ def get_phase1_input_data( model.samples[study_item.file_name] = samples_file for assay_item in study_item.study_assays.assays: - file_path = os.path.join(folder, assay_item.file_name) + file_path = self.get_file_path(assay_item.file_name, folder, study_id) + logger.debug( "Load %s assay file headers for %s.", assay_item.file_name, study_id ) @@ -395,7 +468,7 @@ def get_phase1_input_data( model.folders_in_hierarchy.extend(list(folders_in_hierarchy)) for assignment_file in assignment_files: - absolute_path = os.path.join(folder, assignment_file) + absolute_path = self.get_file_path(assignment_file, folder, study_id) logger.debug( "Load %s assignment file headers for %s.", assignment_file, study_id ) @@ -487,7 +560,7 @@ def get_sample_file_input( model = self.get_phase1_input_data(study_id, folder, connection) for study_item in model.investigation.studies: - file_path = os.path.join(folder, study_item.file_name) + file_path = self.get_file_path(study_item.file_name, folder, study_id) samples_isa_table_sheet, messages = parse_isa_table_sheet_from_fs( file_path, samples_file_expected_patterns, @@ -526,7 +599,8 @@ def get_phase2_input_data( model = self.get_phase1_input_data(study_id, folder, connection) for study_item in model.investigation.studies: - file_path = os.path.join(folder, study_item.file_name) + file_path = self.get_file_path(study_item.file_name, folder, study_id) + samples_isa_table_sheet, messages = parse_isa_table_sheet_from_fs( file_path, samples_file_expected_patterns, @@ -551,7 +625,8 @@ def get_phase2_input_data( self.filter_messages(messages) ) for assay_item in study_item.study_assays.assays: - file_path = os.path.join(folder, assay_item.file_name) + file_path = self.get_file_path(assay_item.file_name, folder, study_id) + assay_isa_table_sheet, messages = parse_isa_table_sheet_from_fs( file_path, assay_file_expected_patterns, @@ -596,9 +671,9 @@ def get_phase3_input_data( model = self.get_phase1_input_data(study_id, folder, connection) for assignment_file in model.metabolite_assignments: - absolute_path = os.path.join(folder, assignment_file) + absolute_path = self.get_file_path(assignment_file, folder, study_id) ( - metabolite_assignment_isa_table_sheet, + maf_isa_table_sheet, messages, ) = parse_isa_table_sheet_from_fs( absolute_path, @@ -606,9 +681,7 @@ def get_phase3_input_data( limit=assignment_sheet_limit, fix_unicode_exceptions=True, ) - metabolite_assignment_isa_table: IsaTableFile = ( - metabolite_assignment_isa_table_sheet - ) + metabolite_assignment_isa_table: IsaTableFile = maf_isa_table_sheet model.parser_messages[assignment_file].extend( self.filter_messages(messages) ) @@ -722,13 +795,17 @@ def load_study( calculate_data_folder_size: bool = False, calculate_metadata_size: bool = False, ) -> MetabolightsStudyModel: - if not study_id or not study_path: - raise ValueError("invalid study_id or study_path") - real_path = os.path.realpath(study_path) - if not os.path.exists(real_path): + if not study_id: + raise ValueError("invalid study_id") + exist = False + study_path, exist = self.get_study_metadata_path(study_path, study_id) + + if not study_path: + raise ValueError("invalid study_path") + if not exist: model = MetabolightsStudyModel() message = CriticalMessage( - short=f"Study folder does not exist for {study_id}" + short=f"Study folder does not exist for {study_id} {study_path}" ) model.folder_reader_messages.append(message) return model @@ -786,9 +863,13 @@ def load_study( return model def update_investigation_file( - self, model: MetabolightsStudyModel, folder, file_name="i_Investigation.txt" + self, + model: MetabolightsStudyModel, + folder, + file_name="i_Investigation.txt", + study_id: Union[None, str] = None, ): - file = os.path.join(folder, file_name) + file = self.get_file_path(file_name, folder, study_id) investigation, messages = parse_investigation_from_fs( file, fix_unicode_exceptions=True ) diff --git a/tests/metabolights_utils/parse_from_fs/test_parse_isa_table_from_fs.py b/tests/metabolights_utils/parse_from_fs/test_parse_isa_table_from_fs.py index 228cdd4..12d28c9 100644 --- a/tests/metabolights_utils/parse_from_fs/test_parse_isa_table_from_fs.py +++ b/tests/metabolights_utils/parse_from_fs/test_parse_isa_table_from_fs.py @@ -1,6 +1,7 @@ import os import pathlib import shutil +import uuid from typing import List from metabolights_utils.isatab import Writer @@ -103,6 +104,36 @@ def test_parse_isa_table_sheet_from_fs_invalid_columns_02(): assert messages +def test_parse_isa_table_sheet_from_fs_invalid_columns_03(): + file_path = pathlib.Path( + "tests/test-data/isa-table-files/m_invalid_cell_context_2.txt" + ) + + temp_root_path = ".test-temp" + temp_path = f"{temp_root_path}/parse-file-{uuid.uuid4()}" + os.makedirs(temp_path, exist_ok=True) + try: + temp_file_path = os.path.join(temp_path, os.path.basename(file_path)) + shutil.copy2(file_path, temp_file_path) + patterns = DefaultAssignmentFileReader.patterns + isa_table, messages = parse_isa_table_sheet_from_fs( + temp_file_path, + expected_patterns=patterns, + remove_empty_rows=True, + remove_new_lines_in_cells=True, + ) + assert isa_table + assert len(messages) >= 2 + for item in messages: + assert "Removed" in item.detail + except Exception as e: + print(e) + raise e + finally: + if os.path.exists(temp_path): + shutil.rmtree(temp_path, ignore_errors=True) + + def test_parse_isa_table_sheet_from_fs_valid_assignment_01(): file_path = pathlib.Path( "tests/test-data/MTBLS1/m_MTBLS1_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv" diff --git a/tests/metabolights_utils/provider/test_study_provider.py b/tests/metabolights_utils/provider/test_study_provider.py index 34827ea..27d72c5 100644 --- a/tests/metabolights_utils/provider/test_study_provider.py +++ b/tests/metabolights_utils/provider/test_study_provider.py @@ -1,3 +1,4 @@ +import os from typing import List, Tuple, Union from unittest import mock @@ -17,6 +18,7 @@ from metabolights_utils.provider.study_provider import ( AbstractDbMetadataCollector, AbstractFolderMetadataCollector, + DefaultStudyMetadataFileProvider, MetabolightsStudyProvider, ) @@ -186,3 +188,39 @@ def test_load_study_data_05(study_id, study_path): assert not model.has_folder_metadata assert model.investigation.studies assert model.investigation.studies[0].identifier == study_id + + +test_studies_with_provider = [ + ("MTBLS1", "tests/test-data"), + ("MTBLS227", "tests/test-data"), + ("MTBLS2028", "tests/test-data"), +] + + +@pytest.mark.parametrize( + "study_id,study_metadata_root_path", test_studies_with_provider +) +def test_load_study_data_with_provider_01(study_id, study_metadata_root_path): + study_metadata_root_path = os.path.realpath(study_metadata_root_path) + provider = MetabolightsStudyProvider( + metadata_file_provider=DefaultStudyMetadataFileProvider( + study_metadata_root_path + ) + ) + model: MetabolightsStudyModel = provider.load_study( + study_id, + study_path=None, + load_assay_files=False, + load_sample_file=True, + load_maf_files=False, + load_folder_metadata=False, + ) + assert model + assert model.has_investigation_data + assert model.has_sample_table_data + assert not model.has_assay_table_data + assert not model.has_assignment_table_data + assert not model.has_db_metadata + assert not model.has_folder_metadata + assert model.investigation.studies + assert model.investigation.studies[0].identifier == study_id diff --git a/tests/test-data/isa-table-files/m_invalid_cell_context_2.txt b/tests/test-data/isa-table-files/m_invalid_cell_context_2.txt new file mode 100644 index 0000000..48fb400 --- /dev/null +++ b/tests/test-data/isa-table-files/m_invalid_cell_context_2.txt @@ -0,0 +1,586 @@ +database_identifier chemical_formula smiles inchi metabolite_identification mass_to_charge fragmentation modifications charge retention_time taxid species database database_version reliability uri search_engine search_engine_score smallmolecule_abundance_sub smallmolecule_abundance_stdev_sub smallmolecule_abundance_std_error_sub QC1 QC2 QC3 QC4 QC5 Gcp1 Gcp2 Gcp3 Gcp4 Gcp5 Gcp6 Gcp7 Gcp8 Gcp9 Gcp10 Gcp11 mcp1 mcp2 mcp3 mcp4 mcp5 mcp6 mcp7 mcp8 mcp9 mcp10 mcp11 +CHEBI:135234 C14H30O4S C(CCCCCCCCCCCC)COS(=O)(=O)O InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) Myristyl sulfate 294.18637 13.685 2440586970 2267001764 2354982330 2397844431 2563373517 2207743811 3061658584 897061793.3 31783778.79 42065868.55 154401469.9 1452376981 49972317.8 88959148.39 54564493.43 3034150835 2259117961 2180742522 104558889.3 100211547.7 2471247819 1889924518 6327321.812 61943707.71 29717381.53 127739081.8 3783781933 +CHEBI:45599 C12H26O4S CCCCCCCCCCCCOS(O)(=O)=O InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) lauryl sulfate 266.15531 16.082 1998666803 2024031211 1907123877 1861038512 291021282.8 2275474662 613927508.8 322820565.3 378944237.2 1079164688 676170643.1 975646265.5 261431289.1 399248369.9 2115107407 921343626.9 1853383767 921074017 699542719.6 3284456917 2277446438 71102414.33 1385620977 74114999.07 769139270 1003265862 20765415.25 +CHEBI:75095 C15H10O4 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H chrysin 254.05758 12.181 858978446.9 867054000.5 915149054.9 988166037.2 823759668.2 411683617.1 465499260.2 903597074.5 797137106.7 591552685.5 269208970.7 488486691.1 159561002.4 753262682.5 772214776.1 795909876.6 1081697612 722304096.7 830495412.2 454681109.1 813813361.6 90524118.19 523981310.1 674943808.4 260447906.6 771497917 164036194.4 +CHEBI:75095 C15H10O4 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H chrysin 254.05753 15.611 247816401.3 250625607.9 339944364.4 309549013.6 184188513.4 153181178.7 414131511.5 269763829.2 222271974.4 296993414.3 214666274.2 131131591.8 133837943.5 137490812.1 260422494.7 298526100.4 319415362.3 279766523 431560389.5 492277321.6 321003948.8 53340735.8 285641731.4 40354689.08 225985119.1 243212872.4 68987030.11 +CHEBI:189105 C9H12O3S Imino(methyl)phenyl-lambda4-sulfane 2,4,6-trimethylbenzenesulfonic acid 200.04979 8.23 8137467.33 8738991.635 8351312.322 8462660.429 44266.46327 97064.02573 144547.0875 113803.359 164996.9551 57716487.57 45988623.66 207884758.5 1690889.807 8871582.706 18252840.27 3214026.185 119011.7974 51824.46549 48195.98928 46037.00495 64868.80242 566803.3497 78820.31346 81064.86737 68800.95144 88691.87268 62792.5465 +CHEBI:28499 C15H10O6 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H kaempferol 286.04783 12.186 61659977.32 64747676.99 59221802.3 69665970.2 58096760.7 26808650.57 10103442.26 11064036.65 6262425.474 4483206.603 12232582.11 8001339.843 3052743.404 7207678.971 7958507.816 15587458.8 44059670.3 16166699.4 10886495.79 6573289.282 6991656.924 18137219.37 9757611.713 5118242.648 1853613.852 3343713.708 16193595.44 +CHEBI:28842 C18H36O2 C(CCCCCCCCCC)CCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) Stearic acid 284.27161 14.891 50732056.76 52573186.21 63346773.84 59350895.96 33826809.54 62048360.22 48355513.81 58078008.99 34327576.27 57576179.43 32985384.81 51784800.46 60108180.58 41616303.64 58090161.48 39523575 63810835.31 33268478.05 38054497.53 36155322.29 32474905.1 50477716.8 27600706.28 9349977.069 20622256.63 27427063.45 43364533.57 +CHEBI:15913 C18H36O3 C(CCCCCCCC)CCCCCCC[C@H](C(O)=O)O InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1 (R)-2-hydroxystearic acid 300.26659 14.35 28906944.39 26630520.22 17509020.51 29016194.18 30499087.22 22192598.61 26072143.53 28819761.55 30890648.36 32698466.73 26991764.85 27482959.76 15605486.73 29472425.38 41141764.98 38679725.91 22673232.76 20066539.49 26059597.77 30873407.67 26844498.55 26127122.2 29066084.18 21400418.44 20218302.24 34621930.39 39398024.33 +CHEBI:91296 C23H44NO7P [C@](CO*)(O*)([H])COP(OCCN)(=O)O LPE 18:2 477.28485 [M-H]- 13.001 10795121.15 12571719.4 12709311.58 12533417.33 16314076.35 21982214.84 18152120.22 24510111.18 26312691.56 18039348.55 11197969.68 35480920.47 10530856.57 17470919.65 16528730.1 16155863.18 4069359.315 8178700.51 6419959.922 5552773.087 5056616.772 3356435.524 6889864.531 5831376.595 3500139.983 4485056.47 5991521.205 +CHEBI:34698 C12H14O4 CCOC(=O)c1ccccc1C(=O)OCC InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 Diethyl-phthalate 222.08858 12.042 21881460.88 20790755.83 21245823.91 30682522.66 25873739.52 23704678.56 18457583.22 23910987.4 25746743.17 24108934.27 24752721.11 25391903.57 7972770.815 22710840.22 22659368.18 17099103.84 30527949.38 24379074.2 26989374.46 23751670.68 24625658.48 20851402.41 24825933.12 24546325.04 13234695.44 26309760.44 21449744.7 +CHEBI:15756 C16H32O2 CCCCCCCCCCCCCCCC(O)=O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Palmitic acid 256.24012 14.254 24643966.86 27002097.1 26854170.43 29622662.78 30798566.87 13961423.26 18025084.65 15931926.15 14556347.21 15848116.67 11075636.84 11743485.52 11198208.09 9395024.053 15766199.46 14520521.52 31230650.72 21103824.24 26298291.07 16598375.96 27750140.09 14160777.53 23547510.33 25285045.94 13330528.46 27421117 13495522.41 +CHEBI:189105 C9H12O3S Imino(methyl)phenyl-lambda4-sulfane 2,4,6-trimethylbenzenesulfonic acid 200.0498 7.953 1026756.301 1184839.189 1181471.128 1100114.759 47845.00416 64064.52936 63030.29084 64599.12251 60568.68963 8034373.038 6386978.151 29307767.02 122614.0269 1441011.532 2798369.026 584360.2325 50738.64447 62262.87786 50213.85102 51261.71194 51954.04177 51070.03244 53020.33383 55631.18025 49155.84492 53147.797 50839.55859 +CHEBI:10136 C17H26O4 CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 [6]-Gingerol 294.18326 12.67 19567097.29 23462053.46 22588289.28 21152689.38 13398652.95 24579432.88 25441588.54 27846378.8 27060488.15 24550034.77 12079899.21 25933273.81 6891805.239 22275299.47 24130162.43 23473835.44 24604122.77 24352280.06 21064451.2 27260660.49 20602206.47 20139893.68 21390925.73 13115153.99 359828.6146 21040207.71 21108551.92 +CHEBI:30778 C7H6O5 OC(=O)c1cc(O)c(O)c(O)c1 InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) Gallic acid 170.0216 15.918 20655055.72 24997888.27 26929009.45 13192840.12 21602616.71 21605310.4 13697862.54 20378721.7 22336557.87 17621448.52 22284387.22 24797468.59 11416685.18 13340520.31 20707985.46 17115018.02 26865357.41 19035033.28 25062554.38 20315651.86 12236783.49 25157665.22 21995879.13 14275752.57 14219877.69 20877322.03 30091260.38 + C18H34O3 NP-011548 298.25079 13.749 19827360.34 20858386.64 19748714.1 19104552.37 13184472.45 9398623.659 17779747.24 11738487.28 12037891.41 22912142.65 16252539.61 18676940.59 10621462.89 11061645.17 14024025.64 13644928.71 16588168.55 14282023.55 14370877.5 15354205.28 15077458.69 12545573.21 15550217.85 13370961.45 10910887.03 16599720.79 17591002.37 +CHEBI:34687 C16H22O4 CCCCOC(=O)c1ccccc1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 Di-n-butyl phthalate 278.15185 13.169 15336731.05 15662808.62 14708823.69 15261837.75 16123755.51 16675610.2 16524224.13 15484433.28 15235930.02 18520506.46 14719763.93 12095889.45 9457428.735 15770500.48 14870948.57 14322109.1 14401908.04 15461970.47 15700880.47 15213949.03 18194998.6 11780813.06 15186777.69 10670889.58 14252787.73 15236691.83 15568436.04 +CHEBI:138794 C22H43O9P [C@](CO*)(O*)([H])COP(OCC(CO)O)(=O)O LPG 16:1 482.26378 [M-H]- 11.965 8170794.93 9343366.992 7877572.85 9466931.052 10560340.51 8447628.659 3843891.915 11227829.44 5378421.804 8323965.849 8792890.634 5125650.806 2952018.623 12974309.29 5512415.258 11118443.78 8580936.266 7144726.975 13182309.07 15369462.99 9293647.363 8230750.731 278686.7649 8491939.611 1341392.565 9592029.294 5526524.389 +CHEBI:16356 C10H12N5O7P Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 Guanosine cyclic monophosphate 345.04737 2.097 4835765.568 5691148.693 5180872.129 4790636.411 64376.26409 9960819.799 8902549.507 12980426.4 6814440.826 5837143.899 7324304.298 4957480.427 9637253.945 12228391.07 8633197.249 10757058.56 297027.7024 287909.3254 243051.9151 257652.7403 236548.0208 268827.0061 255794.4883 287204.1039 242548.1166 315867.9102 255730.1493 +CHEBI:28842 C18H36O2 C(CCCCCCCCCC)CCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) Stearic acid 284.27161 15.597 9939328.748 8589542.468 11182629.05 11177285.35 5968917.188 3813695.336 8475177.185 8585803.912 3826943.191 3590999.395 3614713.915 3052744.1 4657746.844 2312155.945 7561348.458 6895203.182 11886831.83 4707385.272 8741001.215 8447538.051 7816075.346 410348.3857 6370704.903 1084396.381 2231391.124 6144710.89 337376.6123 +CHEBI:189105 C9H12O3S Imino(methyl)phenyl-lambda4-sulfane 2,4,6-trimethylbenzenesulfonic acid 200.0498 7.681 420024.5368 457928.9181 400500.738 442606.5096 44779.0993 60940.80453 56760.63626 63150.71334 56166.38929 2967069.342 2509336.705 10470350.64 78318.20576 555745.4978 1083891.397 167630.8385 45800.37027 47730.41362 45677.12718 45858.01996 43524.59412 51433.00434 42972.88358 44362.44965 41821.39623 43013.16843 41143.3116 +CHEBI:17489 C10H12N5O6P Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 cAMP 329.0527 2.096 3649385.954 4245010.143 3861959.124 4416735.201 47897.3022 8687077.475 8225855.67 9593418.775 5437439.794 5561717.737 4957472.273 4312127.017 7582327.613 8938402.552 5547875.051 8687067.008 278148.1751 269609.3759 227603.1701 241275.9449 221512.6731 251739.9575 239535.8062 268948.9794 227131.3937 295790.8711 239475.5567 +CHEBI:47780 C19H23ClN2 CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 Clomipramine 314.15553 13.323 596890.2491 480318.3468 350416.8537 529126.4055 184240.2489 182887.7949 134151.9983 130595.9202 199354.7874 3764180.894 2691707.169 8871162.941 786313.2245 355705.3933 132519.8458 219259.1369 181641.7594 169201.4423 139395.6653 130250.4576 132108.0791 372461.0501 291945.6889 280433.2997 271704.3457 139890.9402 144291.5856 +CHEBI:139445 C18H34O5 C(/C=C\CC(C(CCC(O)CCCCCCCC(=O)O)O)O)C InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,15-17,19-21H,2,4-6,8-14H2,1H3,(H,22,23)/b7-3- (15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 330.2408 11.27 4614654.782 4857142.615 4717775.341 5192516.831 2960302.324 3252902.575 3708038.453 2275233.6 3367071.177 4097281.568 8151818.444 3698745.538 3017406.878 3557409.788 4308504.872 3392221.936 3920810.757 3982289.024 3268009.721 3149793.428 3528376.925 3003232.22 3507449.545 3816004.853 2656448.336 3454314.342 3796260.666 +CHEBI:30769 C6H8O7 OC(=O)CC(O)(CC(O)=O)C(O)=O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) Citric acid 192.02734 16.219 4236354.992 4958584.683 5484944.972 6805506.752 5111525.631 5583049.233 3851290.955 6749608.064 4603386.416 4877914.035 7159659.12 5679376.23 5452300.196 5178812.358 5852498.73 6696998.359 6630545.345 4238156.51 4151034.714 4562302.331 5844802.813 5236665.06 5355649.659 5971020.872 4869940.341 4945007.745 6799990.41 +CHEBI:81883 C10H12N2O5 CC(C)(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 Dinoterb 240.07429 13.384 3519722.31 4081334.671 3558164.325 3710496.81 4191989.733 4585127.534 5642162.627 4230985.482 5402228.923 5030278.848 3413899.136 2373852.327 1848070.158 3923246.875 4432448.954 4096856.451 3826343.721 4452650.584 4494077.95 4552447.304 4657590.268 2915345.776 4590649.35 3237806.432 3199712.946 4308852.11 4121422.095 +CHEBI:80790 C21H20O10 C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 Afzelin 432.10481 8.871 1443629.293 1702811.908 1797499.516 1738358.337 39649.72504 4471307.957 3839477.133 3686228.088 4825399.108 3061068.881 2954511.521 4230607.503 3111687.455 3024813.409 3070719.425 3218095.756 64539.44921 85543.33788 39059.93669 70338.30077 66730.41399 39589.58744 72201.96506 128705.0285 103745.7349 40968.85054 87643.43378 +CHEBI:142219 C20H42NO7P [C@](CO*)(O*)([H])COP(OCCN)(=O)O LPE 15:0 439.26918 [M-H]- 12.947 818526.8217 1085960.099 1193638.22 934848.9973 106364.0769 2160859.548 1236027.767 2089142.518 3233495.652 1311694.266 560127.6053 4781038.69 1095626.796 1280400.788 1126946.258 1338878.401 238541.473 349455.8826 104698.3392 232636.9177 273164.7865 333305.1499 100724.1728 281602.3797 279795.6605 97900.75257 166923.6996 +CHEBI:72735 C25H46NO7P [H][C@@](CO[*])(COP(O)(=O)OCCN)O[*] LPE 20:3 503.30083 [M-H]- 13.226 950843.2813 723347.6041 791217.2385 987231.9175 86355.6636 2424120.447 1407621.291 1817593.693 4215107.352 1099244.494 520747.8375 3706304.638 842265.6698 1039022.091 906956.2531 1193981.755 106866.0675 126666.8993 83101.07596 78891.10064 81259.94639 237776.2462 148924.9333 245818.2198 186321.1297 83206.18269 79739.28621 +CHEBI:4676 C12H22O4 OC(=O)CCCCCCCCCCC(O)=O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) Dodecanedioic acid 230.15132 11.896 3981610.393 3652323.843 3179651.991 3486951.419 1946467.443 2773330.604 2557382.505 2212542.667 2918778.985 3622779.42 2687835.313 3678722.994 1680018.974 2693192.873 3584676.514 2668331.185 2397596.684 1906810.963 2123802.262 2466683.709 2119355.65 2192663.051 2040774.86 2327890.197 1391941.689 2489176.936 2799910.292 + C6H5F9O3S 4:2 Fluorinated telomer sulfonate 327.98176 10.34 79897.64184 79469.04918 110668.531 94217.97227 37424.01311 42322.94596 41037.28791 38799.40293 39478.85353 924201.4219 766008.1192 3978741.277 47588.94409 39419.7845 39110.2453 36970.71478 40975.70984 41098.29679 37485.76924 39223.49042 38063.66225 43440.53213 38860.03169 40275.01233 57561.5375 39044.46029 41644.20614 +CHEBI:27849 C7H8O3S Cc1ccc(cc1)S(O)(=O)=O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) P-Toluenesulfonic acid 172.01809 4.239 970441245.1 1293898922 1040618440 683760634.7 2321008.187 1887543.192 2614125.858 2528513.986 12621996.03 7582513237 6315521764 13956549515 117119843.7 53009783.36 27853995.77 12360386.76 2425268.705 1267042.261 820840.8029 456537.799 1682270.873 583895.6294 1753166.044 3896762.628 2766215.757 800068.8033 2171044.23 + unknown 113.99123 1.603 2504310060 2647539487 2471740560 2581625494 53286113.96 2362125189 8682329618 3721130730 3506031738 2420963781 1932387231 2477838739 2589311318 2497678692 1642167484 2269071262 2562968994 2250167175 1330242509 809899609.2 1047079245 943227122.4 1947011276 2045936483 1094322059 1802039586 2297990380 + unknown 97.97523 1.753 1448005471 1894007483 1540085905 1743538318 10977941.26 3179312042 1878975083 3501261747 2522332695 3468084269 1020717631 2531685869 2970672203 492076411.8 747260235.8 130422776.1 8077699.748 9278145.432 6944914.369 6803577.837 6306134.021 4568002.822 7562919.132 7231494.3 6842755.177 5781916.788 4549531.968 +CHEBI:189106 C3H6BrCl C(CCl)CBr InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2 I-BCP 155.93422 1.529 598782950.1 688585857.9 636986056.2 597970583.6 1056798.418 1174257214 796903917.3 940310671 1268325034 1049315844 1047952251 889539011.1 1327342200 899575034.2 710952768.9 980728092.9 2514757.769 3168657.209 1727122.632 1399211.234 1384611.21 1767322.835 2652483.998 2681914.121 2624886.642 2256213.187 2017325.094 + unknown 151.00047 1.571 852518097.6 1024619562 850738287.4 953647425.3 638143035.8 737370566.5 837972050.4 805442866.8 791365848 1057043818 773173738.1 1074810320 888214606.2 891938031.9 741604643.7 715329350.1 1061890011 812577637.4 646006414.3 447306370.2 670326546 628597423.2 553044139.1 569332473.6 632414194.5 609583110.2 651460547.2 +CHEBI:63816 C9H9NO4 CC(=O)Nc1ccc(C(O)=O)c(O)c1 InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14) N-Acetyl-4-aminosalicylic acid 195.05558 1.516 189099037 217589913.5 214495716.5 214733926.1 285371.7007 17175550.29 12345098.45 12124933.45 11350584.72 11020996.11 11943488.19 11125785.98 11686001.12 13107735.58 16574704.71 12810069.54 104678040.5 1037394304 524541330.8 426063099.9 478362118.3 592322416 890430182.8 791068771.6 581992706.9 702207684.5 728580507.6 + unknown 151.00047 16.432 784169866.5 799193181.8 725596506.7 715843538.5 720569263.8 818040914.7 737771321.9 873450645.9 756891733 750827466.1 702321881.4 792862386.6 801454523.8 686438621.6 851142818.8 734710597.3 687809166.8 792614862.6 771026710.9 797184562.1 792469630.1 720241740 758417987.8 925600314.1 753793303.1 773381287.5 739843829.3 + unknown 126.00508 12.196 723134651.6 654082780.7 645969059.2 896871212.3 709741756.5 587702762.6 576379318.3 632737600.6 524005997.5 671530324.1 559912248 632791146.5 103408851.4 248162658.4 593885367.8 498422970.4 625670703.8 542294624.1 472769288.3 485939775.2 587899972.5 106388402.5 590560221.6 683874002.9 38986609.18 560862132.3 1655141720 + unknown 113.99124 1.377 475312216.8 476308889.8 485147370.2 512244901.4 244047925.3 519060657 556550447.1 646091544.3 580387048.8 625405714.5 643997356.7 580071599.1 590981782.9 651442127.4 102138991.6 650716954.1 421201089.3 37021035.44 326396312.6 395627127.5 345966421.2 302730034 153628072.5 170162445 318036563.7 253493569.5 255208990.6 + unknown 267.81143 1.457 376820215.2 400172377.4 402233944.1 400872249.7 149148.4764 362613868.7 405497160.9 147789444.7 436053366.8 219780845.5 189788349.8 425294181.6 262652764.6 122218030.5 93657620.89 158049869.3 543518418.7 397867461.3 101461888.6 76734597.22 70083413.03 113589062.6 280087831.8 259075960.4 118398662.8 178298874.1 183028525.4 + C2HN2O7P unknown 195.95275 1.689 143831193 208034393.7 162453103.5 188338405.3 500778.4824 339545264.1 190542224.6 471761853.7 359775392.7 484871887.9 499063964.4 301455891.6 455564506.2 457172007.5 373952669.5 490563882.5 2208243.368 2206016.778 1314567.136 1098736.581 1239126.633 1317654.762 1782918.859 1631270.181 1333259.069 1623986.26 1423473.623 +CHEBI:189107 C4H8ClI C(CCI)CCl InChI=1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2 1-Chloro-4-iodobutane 217.93498 1.608 93326946.58 170170360.9 105327376 110610256.3 700162.6627 375077890.1 192728205.2 424015171.5 374371437.1 451254115.9 339759009.1 334746442.4 459890802.1 381329479 285762126.8 362356538.3 2059557.617 2008400.228 1029609.591 1048874.342 1041331.258 1242915.609 1655069.319 1536927.172 1299881.828 1437569.312 1371104.236 + CH2N7O2P unknown 175.00063 11.969 140573483.2 120214660.3 65580081.6 137104319.6 131528654.5 125300483.4 122175066.1 130046907.2 132460039 105189421.5 86249363.22 139719633.2 117783325.6 398634084.5 117851094 142201047.1 141705039.5 252695852.7 123574393.9 128542006.9 194154819.3 137945639.8 134767405.5 88375479.56 91568167.09 122275978 116519292.6 + C4H8ClN7O2S unknown 253.01497 1.5 60399716.55 64204256.1 64549351.93 67759108.65 225348.7849 3696974.748 1764211.98 1883078.318 2045077.21 1652274.283 2629890.799 1556406.189 2188475.519 2245332.665 2680276.795 2144526.657 41606769.15 378068783.3 132109125.6 100237480.6 113828858.9 147440774.3 287111739.2 256119841.5 154877059.1 196620789 204788763 + unknown 213.89346 1.507 185762803.8 202952532.3 197823157.3 197768860.4 335622.7808 301417114.9 269019048.4 205503498.9 306651726.4 318727168.4 289737830 312283170.7 356940779.9 233229816 173575361 261309633.1 21707027.59 19863999.35 5928771.594 4420639.443 4657959.899 7099536.382 14124530.86 13043913.14 6689242.64 9859432.223 9116152.565 + C13H6N10S2 unknown 366.02058 4.601 2457085.863 2740971.091 3083631.215 3065415.375 81982.77513 229853.1632 99454.23854 215466.0589 93897.98919 57523007.52 55764741.68 312487805 102174.6306 90073.92138 95884.66411 129470.0901 92256.51324 88085.37902 85122.41389 80588.88253 82588.15488 79323.91259 83514.82489 85611.0898 80162.33238 85882.00276 82251.689 + C7H6N2O3P2 unknown 227.98511 1.607 22966798.97 29289295.27 29705703.33 30976699.61 170299.8217 25268277.99 302007040.9 36515361.72 55835939.3 21377844.96 18598118.74 28846737.77 33339181.44 16715517.25 10415636.79 28191177.23 8621690.285 25213634.07 6571635.892 2640709.1 3338675.62 11919879.74 20546653.44 19485676.63 6223756.269 14066705.36 9527751.806 + C2H2ClN4O4PS2 unknown 275.89465 1.553 60307990.15 97832813.54 93246733.8 89024983.17 800157.7921 233307012.9 142272161.2 207646895.1 274205204.8 254729556.5 229463818.3 239027786.7 295586624.6 189758856.6 136018090.8 233941671 1904055.674 2061521.46 1023881.465 977661.7703 997716.8069 1184423.133 1565662.369 1625174.857 1203685.125 1329029.099 1387654.434 +CHEBI:189108 C15H25N3O3 CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)N1)C(C)C InChI=1S/C15H25N3O3/c1-8(2)11-14(20)17-12(9(3)4)15(21)18-7-5-6-10(18)13(19)16-11/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,20)/t10-,11-,12-/m0/s1 Cyclo(L-Pro-L-Val-L-Val) 295.18978 13.678 296135564.5 275748795.4 297393454.2 304087107.5 299006068.4 218942984.9 383041761.7 7615411.749 5432089.321 15410102.24 10793717.01 174833925 10345619.21 27271490.6 7164927.155 310440630.4 285917328.3 297494676.8 204238067.4 16474112.06 401340532.2 215987491 953524.4038 833513.9018 4059500.689 23373114.46 461855016.3 + unknown 149.02124 16.011 260940893.2 237533928.9 247486798.2 232425314.8 236778238.5 242242224.9 205891602 226046626.2 247264635.7 199400120.8 198762186 195856651.6 231369338.6 186099627.3 212950486.4 201003259.4 250790513.8 231875124.5 265581493 243744359.3 218185453.6 214340970.5 221111687.7 251140422.6 216484171.3 192561447.9 193008552.6 + C3H3Cl3O4S2 unknown 271.853 1.489 118232759.4 135269918.5 131870546.8 130597963.6 233911.0134 250396397.3 193108354.1 149467711.5 251505578.6 189927744.4 175600949.9 170112429.7 224060586.4 131810442.5 103276444.9 157140712.1 556614.7034 697551.9403 382280.1001 309700.4236 306468.8644 387932.661 587098.9295 523680.1168 351874.6054 499388.6289 446513.3075 + unknown 110.0101 16.435 152252187.6 128198246.5 157420650.6 156536603.9 128396801.2 186286313.1 146499046.3 176545119.6 135406826.1 144685106.1 127994972.7 243013364.4 131601866.9 145972015.7 131640044.1 152966473.3 137710566.5 173563330.2 181185712 164407752.3 162368775.6 143592687.4 165770428 128209889 194425061.9 153800704.8 127607146.6 + unknown 135.00549 16.248 136714333.6 168848791.6 174242760.4 163598182 198250102 194431884.9 211756083.8 185829205.8 183621245.3 167379256.3 241445494.4 149646606.8 225551013.5 153942077.9 199826518.7 159544289.7 178206294.8 176243329.9 156606972 182868615.6 205912964.7 216483520.2 160665337.4 219735974.3 174889645.2 193781969.7 185767626.3 +CHEBI:133941 C22H44O6 CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H](C(C)=O)O)O)O)C)O)O)C InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1 (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-Pentahydroxy-12,16-dimethyl-2-icosanone 404.31326 15.601 147682619.3 144700631 163512749.6 182096835.9 152971004.1 101994484.1 166079048.8 157434109.1 109106499 116137487.7 124417934.4 93927326.56 111022279.7 87974907.33 124327609.1 134751974.6 192671289.8 142223402.2 214194760.9 200845494.5 183177692.2 560308.4542 168158082.2 48964637.76 105397034.2 159030650.2 176062.7177 + C2HBrCl2N2O6S unknown 329.8117 1.485 85598103.34 105885140.4 90809125.16 104504828.9 223345.4326 169264150.3 158171117 94826923.21 207494624 127713266.9 105818748.2 199127746 157646704 83488631.93 57943107.53 99004593.32 23816441.89 12919995.97 2897999.096 2258642.588 2466654.394 3947652.608 9985227.917 8988847.424 3820173.189 5810024.496 2724854.861 +CHEBI:189108 C15H25N3O3 CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)N1)C(C)C InChI=1S/C15H25N3O3/c1-8(2)11-14(20)17-12(9(3)4)15(21)18-7-5-6-10(18)13(19)16-11/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,20)/t10-,11-,12-/m0/s1 Cyclo(L-Pro-L-Val-L-Val) 295.1895 13.875 21509675.04 9888127.216 10779689.23 18354335.58 383314985 21622684.75 371480356.9 172201689.5 109567574.3 142061186.8 7049273.703 190199678.2 3780671.909 188064719.3 210942476.2 5328024.533 67722020.23 124278536.9 204238067.4 140005704.3 384591976.3 215987491 2143941.997 3605145.633 2466757.981 139763351.7 445774030.2 + C12H23ClO11 unknown 378.09308 1.475 56422117.81 53727465.23 61056199.22 60637268.39 77854979.11 10527747 10377423.52 36341971.33 16802264.77 21383300.23 17847971.78 9328633.811 13145808.52 33442191.72 37068056.57 38983396.93 106508517.4 137679779.8 168634437 128961111.5 146700600.5 192697247.4 144032717.1 169580972.6 172350296.2 202270859.4 174809138.5 + unknown 149.02124 16.231 156898039.2 192412582.7 188662479.8 194129930.9 168754844.2 181900371.7 186812476.3 191956301 192098286.6 186283406.7 194281949.1 201506001.7 195513064.4 187882008.2 183484176 191131021.2 179354490.1 184326664.5 182094583 183382939.1 194307185.7 188363710.6 174992225.3 190373691.1 186709542.1 194952166.3 179887167.3 + unknown 110.01011 16.166 132791043.2 158117768.2 147716186.8 147272729 161514592.8 154156976.2 158018778.2 144601161.9 147968170.1 171836421.4 142302799.2 152535496.9 152693683.7 137399210.3 169267307.7 139779111.7 153588470.8 140077199.4 145343673.9 154088287 156743863.1 174933428.2 159960028.9 189890114.4 140338421.8 164937282.9 143737958.5 + unknown 261.79428 1.435 3734090.458 4683742.45 3261180.93 2824220.058 161978.2405 455922.7416 482850.7904 448578.7019 476120.0209 462599.1883 459095.0619 525737.1428 480348.3825 426022.4378 373231.2253 430024.0347 10126259.95 185067522.6 27702963.61 19219190.03 22047212.82 33507593.06 91700485.84 77079788.86 29337109.32 43462255.74 49019492.47 + C21H43ClO4 unknown 394.28522 15.605 182925940.5 124929904.8 163739672.2 162539236.7 90821092.42 93345770.89 121589048.6 110845578.9 78134166.82 78635493.53 105894568.3 67507123.67 71443685.72 68812107.89 92025375.91 111359848.7 154062552.5 124761955.9 131897653.2 120981590.6 117058212.6 261225.8912 123209225.8 25914343.42 61163911.27 113615517.1 171607.9013 + unknown 235.87565 1.489 72917654.57 81188016.82 76219233.39 75931505.16 605731.9345 197820542.8 143014788.2 83458305.97 189890570.8 124971359.1 113411069.1 186658025 87548752.53 84691037.26 69155017.07 105128274.1 1441399.856 1816199.597 989945.9679 801994.8868 793626.4969 1004583.742 1520341.283 1358078.19 911208.4221 1293208.199 1156283.176 + C12H18Cl2N2P2S unknown 354.00433 1.714 43384294.9 54170304.25 50935370.53 45380258.22 133792.1154 89739391.62 58877190.21 129151164.7 83610789.41 147360280.9 114362863.4 70736582.89 110564977.6 174116839.3 130052430.1 156044738.2 473407.0878 496575.272 250976.5435 226751.6143 238086.7283 269736.2328 383170.9053 372237.3024 264586.5019 352568.858 360637.8453 + unknown 113.99125 15.963 108981828.2 131499322.6 136606525 147768482.3 139980417.1 143991627.4 141491556.7 170264294.3 173501183.4 171358831.5 161896492.4 135115296.2 117978347.5 159417083.4 113906055.4 166657349.1 139560667.4 163207979.5 153631637.6 151368007.3 125633727.8 173116908.5 129717463.6 88242841.1 156199316.6 169669894 139822484.3 + C2HCl2O13P unknown 333.8533 1.516 34020722.48 32157579.17 31151162.38 29585892.17 322194.1558 85155083.61 59804727.83 96647731.39 165480827 115119444.3 112507676.2 130982307 129405327.1 84825271.37 63133888.4 102280382.6 766693.2902 917584.854 526560.9872 426588.1503 422136.9299 534346.9484 725705.4044 654398.2278 484679.7925 687868.8411 615037.2147 + C2H4Cl4P2S3 unknown 325.77006 1.459 99946963.76 105008052.5 111130615.5 109145289.8 139668.9509 99188572.49 113528659 38604605.59 109390471.6 53567173 42146965.21 101730853.9 68510381.3 32333849.77 20951717.14 40739881.4 161997164.4 101822844.1 23070464 16460606.13 16862337.12 27080267.4 70465412.8 63285902.58 27911643.71 41838250.86 44909532.85 + C3H3Br3Cl3N4PS unknown 499.64521 1.454 53860780.76 60489074.8 63656094.71 68165448.31 119579.0534 52501518.83 66730290.96 14958121.33 58048367.76 21890514.41 18457355.05 47944330.96 30495071.9 9228485.536 7094514.229 13415510.92 147032941.8 44181549.09 6103829.528 4159016.948 3462680.496 8191669.333 28319210.52 28010205.68 8433287.21 14457024.32 17528943.93 + C6H3O3PS2 unknown 217.92565 1.767 34333955.34 38936528.84 42703016.04 40205837.16 130178.7532 63944950.11 145935939.5 84648589.8 42487777.73 67031816.37 80197262.5 47630254.69 59715231.82 85109623.86 92579843.41 84316296.93 396846.4649 467517.2952 258296.4714 227194.0057 247304.7672 280099.612 354487.4641 358880.789 262725.8103 313179.1726 323465.0173 + C3H6Cl4O3P2S3 unknown 387.77041 1.477 61153832.3 68517913.69 70622956.11 75233415.38 447209.7377 133991845.8 118920281.8 62820460.84 147679462.7 88595049.7 74546537.04 151836298.5 112102666.8 51585727.23 38068404.98 61649844.9 11083455.91 5409000.479 2365485.493 2120990.429 957266.628 1876536.416 4528817.821 3624373.784 1683105.887 2069128.711 2607584.59 +CHEBI:74661 C3H2N2O3 O=C1NC(=O)C(=O)N1 InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8) Parabanic acid 114.00504 15.613 80548400.18 88610741.04 80923252.8 84497348.59 67601726.44 71852558.15 113836864.8 49759924.36 94173257.06 91152520.65 74980911.98 46601960.09 50554002.14 56367906.28 91875511.93 111682215.7 94917925 90213557.28 116664877.6 104446696.4 104921520.9 7371011.019 66823634.89 6712912.088 59964720.6 96283469.38 14077283.19 + unknown 152.02086 16.417 95690581.04 119336965.1 99462973.07 95080595.17 110859949 117321032.6 93204566.89 94334576.79 105599122.8 111564587.8 93604693.32 133596850 122841840.4 111492817.5 129659599.1 116444957.7 132392941.2 133775339.5 136385396.4 131644918.4 111414097.6 112230491.1 109871052.8 111925385.3 119950552.5 113164432.9 100073832.1 + unknown 152.02086 16.163 98324654.78 100927224.9 110194090.4 109381819.2 97082531.2 110533434.1 101883701.6 107162682.1 116279356.4 103477551.5 113576765.1 106822252.9 101530301.6 91318168.39 96653772.26 93420988.33 112512226.6 134769573.5 112639434.1 114508746.9 98203243.08 98205245.13 106369239.4 129042157.6 96191790.42 98306593.37 99527814.79 +CHEBI:30796 C4H6O5 O[C@H](CC(O)=O)C(O)=O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 D-(+)-Malic acid 134.02009 1.537 39181385.12 71056705.18 69419273.7 72979714.59 77064156.07 18077839.11 10079866.39 41009398.03 18415457.81 39481661.83 33890924.1 26968563.74 22155617.91 22000639.9 40633444.89 47748305.07 146471344.8 39849090.02 56147838 44391029.9 23536584.21 41707168.67 49894356.13 46799024.83 52832711.83 35273921.64 45101687.47 + C3HBr2Cl4N2O3P unknown 441.68643 1.455 60012140.18 65976507.65 65330520.48 71160229.4 272457.113 59024130.26 69669348.24 17816553.07 68323056.92 26944991.06 22186630.25 45182886.94 38960517.81 14122877.59 9262513.222 16796590.62 128357809.2 48908857.81 9771797.245 6770943.035 5640519.98 10576439.9 35564389.35 31538256.94 10260642.57 18443662.04 19142935.72 + unknown 211.84889 1.466 95954695.53 108509900.9 111761634.3 112734270.3 182423.9811 103584709.2 104239965.8 47735995.11 115978237.4 71211076.68 63098005.29 125649167 78205639.65 45974267.48 34918513.05 52927008.14 152308487.2 138411558.8 34706866.88 29507851.94 27488400.46 44380170.32 90414954.73 80845909.57 43142545.74 59298743.78 65538200.16 + C6HBr3Cl4N2O3S unknown 557.60311 1.455 45323405.98 47402018.09 51534986.13 50570981.84 116246.6359 39756501.28 52609465.9 8996199.644 45157238.44 14726909.69 10626308.07 42906488.88 22887682.51 6114391.682 4534448.851 8967343.633 118933951.3 32610286.05 4760522.579 3979759.931 2357018.021 6622674.149 23850885.76 20061058.5 6555577.644 10890204.62 14026413.54 + C15H13N5O9P2S unknown 500.99085 13.586 6671444.752 6134929.934 6171190.855 6302277.289 258314.6061 336456.8663 245470.4133 195330.5023 195802.0243 37800811.94 36829651.93 117049214 1675444.842 321884.2564 195110.0041 295786.0678 326215.9308 276940.6534 206656.474 199164.8742 277095.0625 479324.0822 184620.8475 381878.7145 593036.368 206947.867 302831.4675 + CH2Cl2N6O4S5 unknown 391.81204 1.503 22374232.14 27281123.37 25521931.95 24636050.92 253394.6006 65413422.22 65402961.34 70332551.12 115070308.6 86480666.53 81383001.86 69067416.67 106992632.1 58029881.63 42661859.25 70491159.31 602977.8522 721648.8673 414122.0709 335496.8798 331996.1483 420245.4611 570742.2924 514661.6553 381183.9545 497810.9771 483705.5749 +CHEBI:27618 C15H12O [H]C(=C([H])c1ccccc1)C(=O)c1ccccc1 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H Chalcone 209.00644 16.221 72075423.57 67752699.78 69268486.58 53440721.77 53024547.06 64142187.3 60249740.75 85443748.94 71361018.09 55589195.48 68722833.82 109528905.6 75779235.02 64416183.12 67330453.98 66161471.16 64778904.4 79491316.76 79868035.35 76068349.97 75361467.35 63828225.88 64596136.63 104749954.4 66774538.84 72027574.59 52389373.41 + C5H8BrCl3P2S3 unknown 409.75192 1.47 38127916.19 42567253.78 42222406.86 39302463.93 190556.0622 95414969.18 80369702.58 38025715.45 109158216 57040400.39 45054940.43 99579552.95 80674147.52 33406686.69 24255759.71 40445839.44 413066.6192 568262.0456 311425.2275 252298.0527 428662.2453 316030.0972 478281.2854 426617.0263 286655.332 406827.9184 363752.9349 +CHEBI:77131 C11H12O5 COc1cc(C=CC(O)=O)cc(OC)c1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) Sinapic acid 223.89255 1.431 1869189.869 2777430.618 2180377.861 1778990.18 252534.7203 873735.4298 779767.4263 699363.6716 839576.0501 775973.7708 725045.4464 844467.1232 813027.313 664196.9736 581892.0046 710580.158 1394173.822 108878649.8 19368691.48 14407337.15 15554445.61 21692918.88 67200333.95 56270354.37 21307976.21 34076716.62 36782594.83 + unknown 122.01017 16.242 82392134.06 90499447.31 87274035.39 96148169.69 95254380.96 108725325.6 88274719.74 93240840.71 88711850.28 94527316.92 103987350.5 87578434.07 95890647.52 85844339.42 89715286.95 103299552.9 88153390.26 104630180.5 88005379.62 86261333.54 92064157.65 106212454.6 89642600.48 104529028.7 106767170 91806255.56 104103440 +CHEBI:40952 C25H32O8 CCC1C2(C(C(O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1 Aurovertin B 460.20945 12.834 90054484.57 100270283 121544242.9 89815747.65 306870.5768 84600368.36 93130908.31 107215996.4 84422343.23 85520586.2 105789506.8 100227680.3 47837190.21 72642552.58 112328776.9 77004612.87 111373614.4 110886991 93590267.1 105443932.6 76395627.17 71210821.1 77484020.88 71976525.81 70358696.68 99615474.9 145861726 + unknown 279.76452 1.415 100532510.8 105591212 111735519.6 109737076.9 329841.1713 99837042.92 114215429.8 39086981.32 110067669.1 54105773.48 42682859.32 102478623.1 69117557.29 32856801.15 21433703.33 41219756.88 162496569.5 106358882.5 24214767.62 18092142.34 18035338.9 28319626.51 73546337.94 65758687.82 29193886.24 44049793.93 46614992.17 + CHBrCl4N4S3 unknown 383.72876 1.457 54183785.81 60234869.13 59519297.45 63352241.8 129893.9759 51606768.83 64111310.2 18470766.54 61665285.16 25350214.17 23730105.14 53122321.54 37959036.28 13066594.47 10983279.67 18648356.8 105148045.9 50076084.58 10137758.35 8070456.263 5750694.722 11225092.8 33727272.02 30771744.42 11728705.79 20215443.74 19812208.39 + unknown 137.02102 1.572 82980979.44 90905206.39 89172087.47 98168326.31 74441435.31 62488518.78 75892690.98 87206290.13 62297622.58 72209574.59 86719467.94 71841134.14 79703930.35 75537756.99 86696916.27 89532329.18 104946946.7 68986291.36 70425576.28 48251889.35 77823990.86 70438435.18 72710661.23 81471926.1 92081065.4 77243250.88 88079323.91 + C4HN6O5P3S unknown 337.89477 1.645 16992611.29 20500576.27 19685047.26 17911142.76 382641.335 72775189.99 33381808.47 79161896.51 78502554.83 89810840.54 88007155.1 62229355.88 99100495.63 69995376.95 51288144.39 91496385.73 1538514.159 1433662.144 797872.5558 753947.4085 853686.2697 941825.019 1156851.958 1150080.003 879679.5219 1039822.197 1015793.128 + C6H15NO9 unknown 245.07436 1.509 70653440.71 95761532.48 91515097.98 97528848.09 213612.3508 4526041.598 22653230.74 11749100.69 10832704.5 18118068.05 13626062.48 11596297.69 7312611.284 12460218.84 14033045.63 13639187.18 23850142.64 12314734.06 10762028.84 10524031.71 10753325.48 14165791.35 16266576.68 21002708 17981294.68 21351151.04 20765719.67 + C5HClN2OS unknown 171.95034 1.571 15188088.9 15782608 17321460.02 17010189.33 265824.9362 26569320.61 95683635.49 15075230.38 40260170.91 15031596.94 12926739.47 32161067.69 25000222.65 9132722.705 7430135.696 13461220.21 972924.6537 14244860.43 2367100.524 1931881.555 2506416.3 3603457.242 8195556.212 8217954.012 3124646.658 6129165.87 5177333.48 + C6H5N2O11P3 unknown 373.90884 1.319 29389289.63 35497416.12 31328135.99 27017340.28 388216.7335 4149640.287 1515067.543 1481686.068 3417583.417 1952083.848 1264578.063 4830910.763 2921352.218 1248302.103 1134385.232 1165179.095 21570758.39 70841971.12 53757619.74 44019387.87 47793258.73 55269344.14 95099744.35 101507236.3 55221944.01 66323995.01 66515085.77 + C3HBrCl4N6S4 unknown 467.70995 1.465 31233768.34 36313409.59 34756312.05 35042003.95 166328.7382 86259511.72 74414333.19 30090018.43 94697635.88 37661300.03 36624529.71 90274231.37 68875427.98 25747101.93 16512120.67 29739245.94 360549.2723 496013.1308 271830.5811 220220.8435 217922.9562 275849.987 417472.5368 372376.8787 243789.7233 686299.7184 399058.49 +CHEBI:189109 C6H5NO5 COC(=O)C1=CC=C(O1)[N+](=O)[O-] InChI=1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3 Methyl 5-nitro-2-furoate 171.01691 14.705 46069651.31 45888672.42 74181506.03 53355708.64 52119747.73 62277413.6 56290730.55 85465901.13 65433904.64 61018670.52 89441759.41 84018535.4 21715882.29 89984309.92 64725140.35 69887534.91 85709420.89 56749329.51 56288461.27 54106374.66 90500703.41 55671935.23 60576504.63 29344519.06 92450179.53 61957498.38 63184022.13 + C4H2N2O11P2 unknown 315.91297 1.644 17920260.82 22038227.16 21556641.85 19756208.65 239681.8343 61579832.33 25458490.3 80350906.81 63699529.49 85427056.06 87826175.48 51119143.25 91832853.89 78043701.19 33637479.04 63261610.79 943594.1852 881253.9894 504702.2572 447830.407 490966.4337 586770.8721 705401.467 674488.6811 546763.9622 598015.7041 635495.0853 + C6H4N6O3S unknown 240.0065 4.087 728670.3421 10016246.63 882446.1832 12684210.74 73102.01424 85701.0513 89383.2467 82594.41055 243631.8635 72485220.99 6362865.245 90983573.54 2643621.135 84414.48981 81555.23552 78555.57563 77439.31062 77852.5594 78737.48461 76232.12791 102344.1427 73640.1932 75760.83096 80650.8283 77458.39222 106071.5291 70367.44612 + unknown 119.01045 1.575 78887558.14 85583451.5 83539772.18 91087677.21 72327241.25 58680910.64 71209772.79 81832020.55 57606871.75 67356932.36 82736546.4 68622213.89 75563254.96 71979406.23 83116715.17 84509565.35 96182427.59 68322971.18 68637390.63 46938399.29 75949553.55 67949797.66 72066058.7 79079389.21 89069818.07 75727335.82 86077122.96 + CH3Cl4N2O2PS unknown 277.84007 1.43 49060725.64 56524822.63 55416199.71 48652571.32 76250.87639 76132449.36 82067140.95 27904980.44 87006036.85 46282285.03 36227056.92 85981560.04 50738470.86 11223014.38 15806149.25 26455102.85 34919436.6 46784288.26 21270241.38 12829048.34 15626887.47 17574663.86 36529532.13 35973878.26 11945199.58 24908438.49 21635240.07 + C4H5BrClO2PS2 unknown 293.83492 1.476 37638742.55 41332984.54 41521217.79 39145140.73 444529.6782 99559062.38 65879841.34 46691203.68 80416237.51 60206497.86 52969720.78 72772844.36 78236189.92 38352248.96 29414200.16 48247139.16 1051857.355 1329739.859 726493.5817 588561.5545 582420.2278 737235.8337 1115735.828 996032.2093 668710.3051 949049.2274 848563.7938 + unknown 127.97631 16.278 55185391.01 62901920.07 57029544.52 49610000.2 81129335.39 65062007.22 57442595.32 58185702.66 61483850.89 49317969.98 52828159.34 45045875.39 63795125.76 80860040.79 52125546.83 54652458.53 71548538.32 56061977.7 57308333.43 60012978.5 61354920.13 83980213.23 57147680.3 59520642.36 57462394.17 58820887.05 78178613.74 + C4H6Br3ClN4OS4 unknown 525.6684 1.462 24854299.71 26837612.65 27353416.93 26509931.03 253955.9394 69479099.54 63583521.15 22485980.76 87955752.37 35557299.02 28553637.96 73646650.54 55447610.13 17982924.69 11310892.54 21363403.95 550497.9484 757328.4204 415039.4653 336240.0977 374255.8611 421176.4205 637410.1758 568556.7092 399182.6838 542183.5704 484777.116 +CHEBI:189110 C24H26O5 CC1=CC2C3=C(C=C(C(=C3)O)C)OC4(C1)C2(C(=O)C=C(C4=O)C)C=CC(C)(C)O InChI=1S/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3/b7-6+/t17-,23+,24+/m0/s1 Acremine G 394.17929 13.144 45297443.85 58439329.77 81693403.48 61301756.92 498584.3123 50878966.63 1167221.235 353170.9526 353023.8825 706003.6727 79040238.09 1221692.688 1908797.045 3291416.142 369540.2183 65256204.81 64347552.82 63559537.65 345085.8738 461069.1011 977587.2446 1023527.778 1944422.028 108733275 18883713.56 1264406.747 1348717.25 + unknown 138.00517 16.244 70380575.1 61156511.19 75013175.49 70340835.42 55389848.09 54291748.6 51870786.84 69467733.46 67375481.91 58134359.19 76291708.45 79575474.17 69510474.91 76274349.96 57755478.08 78549423.11 68719891.85 73981705.15 59774453.63 54010499.58 78028494.26 78106504.93 59729963.4 66727927.9 58060814.92 81062297.89 77715887.8 + C7H8Cl2N5O3P unknown 310.97407 1.491 11519847.92 12747010.78 12941152.75 14368733.16 203468.7207 703973.8137 698071.01 563481.4547 676451.399 625206.6657 584173.4129 787163.6888 694985.7927 535147.4378 468833.8365 581370.8482 11203828.95 79333785.59 19344052.17 16117202.35 15823306.22 22033955.64 56519404 47267886.6 22784225.84 30287359.21 34504481.21 + C3H5BrCl2N6OS5 unknown 449.76966 1.493 22387989.83 21874099.07 22323705.62 18634439.68 231352.4675 75212855.97 55189919.94 47852209.97 58408172.06 62395941.04 60095276.24 38669179.95 78637278.15 40810334.55 29712405.74 50331906.14 550526.3871 658874.5212 378098.6759 306312.8843 303116.6724 383689.4084 521094.9143 517952.0428 348025.76 493926.258 441629.293 +CHEBI:189112 C3H7O2S2- CCCS(=O)(=S)[O-] InChI=1S/C3H8O2S2/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 1-Propanesulfonothioate 138.98918 16.322 53897538.65 49578175.88 48657559.56 43639001.28 46355818.75 54974275.15 43343813.09 49456554.99 46586136.79 50120564.3 44753043.13 46658048.51 48632461 43119565.83 43671804.72 42966406.47 48892205.54 45661859.34 45971976.54 51485450.31 49548298.5 47771924.89 45253426.05 62075398.98 45826115.3 48784580.65 44979625.68 + C9H2BrCl2P3 unknown 351.79347 1.471 27209996.47 30530477.13 28576176.53 29128909.53 223913.3653 61245503.57 51958953.71 28572494.03 72009254.06 40135800.49 34090639.84 71658926.47 54232481.84 23026063.05 16579050.9 28352892.83 525894.7153 671371.8405 365940.9724 296463.4417 293370.0034 371351.9358 715880.3914 502023.8169 606176.4217 478044.1368 427428.7725 + unknown 147.00559 15.907 58335114.51 71790873.95 36815710.98 50506271.74 54152699.15 53546367.43 41602950.96 50193265.84 45125395.68 59196220.51 51554061.8 53876950.48 34623823.07 45961874.05 57402158.26 42414935.1 50100648.23 48798133.06 56712299.8 46993071.92 44034375.97 85154765.63 71724440.69 46630908.45 42825431.11 53452761.54 47941038.99 + CH3BrClN2O2P unknown 219.8807 1.437 43079253.76 46323843.33 46821579.94 51612498.25 154862.6204 54179345.05 62399860.16 25093951.69 64640614.78 37568773.96 31801412.94 71788753.85 45527870.06 22276396.79 18639806.8 26979247.3 49330623.89 45980436.04 18391527.5 12621547.45 13181641.26 15926416.89 31774488.05 29348169.08 14936758.74 22306437.81 21097536.28 +CHEBI:16993 C7H6O6 OC(=O)CC1(OC(=O)C=C1)C(O)=O InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12) 2-carboxy-2,5-dihydro-5-oxo-2-furanacetic acid 186.01671 15.905 46096182.91 54903889.04 51258003.52 55309835.27 48722388.89 54684281.8 23836920.18 51875594.43 52652030.73 57028563.4 53770694.94 51980698.79 26852418.71 55613763.26 55996959.38 47168020.82 55966921.33 69664065.59 65941290.56 62249833.73 34615089.76 59179224.1 51464735.88 42010395.1 50314692.46 62473812.6 71560829.7 + unknown 127.00836 14.27 17743095.61 18427466.38 19354151.97 27297499.52 20986047.69 17555037.36 22695102.35 22991696.27 14218191.46 19735472.52 18284120.66 13825709.79 18748601 48508592.65 22774690.41 16189060.84 25413260.48 19427121 24964404.23 16937898.72 69610315.95 9498048.893 24869766.55 20300354.41 10139941.82 21642392.95 10697930.07 + C12H2Cl3O2P3S3 unknown 471.75176 1.487 11799480.16 12532060.82 10116380.64 12471687.38 216100.2131 60987033.85 30028936.97 29465452.21 65067733.61 36344448.61 34213002.41 58828993.66 55388731.72 25455151.57 16569073.64 33111936.63 514232.119 644437.9032 353171.9602 286118.7534 283133.2564 358394.1154 542395.1697 483805.2867 325081.6459 461363.4373 412514.2272 +CHEBI:133941 C22H44O6 CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H](C(C)=O)O)O)O)C)O)O)C InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1 (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-Pentahydroxy-12,16-dimethyl-2-icosanone 404.31326 14.957 37073272.33 38588903.58 42320092.07 43355962.01 63606587.09 28544345.18 32825640.87 31199370.03 22258362.52 27589292.57 21122884.71 19413869.96 30085041.49 19098526.29 24703330.49 29945833.71 43828549.31 51821682.51 64778934.8 51302492.98 62748288.38 249049.3291 59890715.45 21238310.45 37279255.97 61882798.55 274970.9674 + C8H7PS unknown 166.00025 16.209 64742190.04 72965334.08 88268063.39 57819633.51 68176016.37 71132104.75 66989016.24 69207223.93 67826418.54 75077639.58 66842325.96 64085677.49 68538319.59 17835228.17 54520624.48 76582166.08 76258415.49 74596434.42 76872088.36 72529524.5 56623695.98 60181963.26 45591580.88 58990217.79 47624314.06 67179871.28 47738695.97 +CHEBI:52991 O2Sn O=[Sn]=O InChI=1S/2O.Sn Tin dioxide 151.89264 1.473 141051877.4 150408504.9 158471376.2 158357552.8 195884.7529 155010827.2 151662807.8 81960101.2 172794099.7 106801084.5 101478536.4 164937354.8 124082165.4 78074024.63 63784270.5 88191263.3 205395671.9 215085467.3 54941394.99 48703294.12 49556811.45 70115861.26 122524348.7 147444994.4 68536648.48 84117158.11 85946792.31 + CH4ClN6O8PS5 unknown 453.81122 1.54 6897964.848 6692566.92 6762165.122 6517993.488 304977.1879 64336500.9 23085598.59 43851957.96 61553132.32 51009491.69 49146572.39 42279703.78 66358338.87 35787422.94 26464684.11 44350233.15 762960.6839 826057.6854 410272.3011 391751.9342 399788.046 460436.6175 627365.4958 651212.3242 482320.1542 532545.8517 522407.2152 + C8H8NPS unknown 181.01123 15.648 40184507.41 45310831.82 48578469.73 37843692.3 20943550.58 46255000.66 29229838.8 48213113.46 47040331.71 44341530.69 37896519.59 30588517.35 19034530.62 25432559.92 34561163.21 49875619.52 47274197.3 44230063.89 48480285.82 7398228.102 44746922.6 4678136.82 61548523.06 6031849.878 22387783.9 44125469.68 8418007.32 + unknown 155.88679 1.465 37340057.32 40616019.5 44323142.34 41246753.48 199247.3309 41155991.11 34084097.52 21952667.26 46423650.68 27436039.05 25397687.54 44379489.25 33048455.14 21414653.98 17000521.41 22353434.32 59827810.15 58151190.54 14515724.07 13139459.64 12673408.02 17966800.41 44560372.46 39641803.79 18479296.32 24629281.66 24463849.59 +CHEBI:70973 C10H10O4 C=1C=CC(=C(C1)C(=O)OCC)C(=O)O InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) Monoethyl phthalate 194.05691 9.738 2271748.901 2097967.798 2022472.361 2017747.48 380852.632 387529.4469 482932.8867 360337.477 542082.1702 16909455.76 14187994.99 59055562.13 229071.1927 412565.066 426583.8409 412539.7495 440641.744 48660.64764 309836.8481 387858.5861 373904.1958 377043.5676 364280.335 408689.3645 51650.86505 335057.6789 362581.3487 + unknown 137.02112 15.639 34463321.11 27912443.35 48753066.12 37268473.38 29956316.3 38646795.63 76446390.18 55837012.12 57378447.09 60028934.79 38399881.36 44285462.16 24559385.32 31649942.5 51606550.11 63464640.87 40134019.78 51763881.7 57918567.47 57477253.34 43115269.31 13351269.44 33941196.37 10634963.08 46423348.77 52551483.42 6199038.933 + C8H10NOPS unknown 199.02188 15.611 44571010.13 52790580.55 55954194.67 40780543.33 26640092.91 52813803.89 38362675.69 56983971.59 54548085.29 47403663.64 45007157.31 37618521.68 23617020.08 31771135.17 44144715.5 46889586.59 55884103.96 55224501.48 56930671.38 16250784.9 57415331 4267806.047 70113888.78 11213533.39 24977484.87 52228134.04 10057053.68 + C4H7OP3S unknown 195.94339 1.79 16819260.7 19466269.05 14221560.37 18172424.47 405343.6754 20594572.95 46593174 41333610.7 12920856.65 28509519.75 34401904.49 13049745.58 13737985.77 45226857.37 57177285.58 38255636.7 379403.8675 475620.4623 254618.3279 248710.6334 232000.2292 278348.0667 370850.0541 387766.9606 274249.1097 321712.5894 290553.2736 + C5HBrCl4N4OP2S unknown 445.72794 1.471 18347517.25 22671975.87 19565033.96 26188811.6 167876.0641 57031627.73 54494290.25 23417238.64 63459277.93 29571675.15 21801254.71 63520196.64 38297840.73 17472239.89 13274323.1 20920619.13 11469935.98 2767438.805 889365.2598 1289974.313 543151.0805 1009697.081 2143430.515 2945339.499 1232491.798 1652168.984 1819273.286 +CHEBI:30796 C4H6O5 O[C@H](CC(O)=O)C(O)=O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 D-(+)-Malic acid 134.01997 1.751 20777996.36 24453058.61 19554161.68 25231030.81 5435465.477 13631173.99 10074869.28 4214346.263 19768802.77 13138056.85 17313428.77 8372750.983 17173187.98 27474885.22 5274760.917 24779452.04 6878151.008 55911262.69 14947301.98 12451766.68 8323911.946 14257339.25 31119730.78 44046471.21 15869649.8 16066955.92 17427043.88 +CHEBI:40952 C25H32O8 CCC1C2(C(C(O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1 Aurovertin B 460.20946 12.42 29750880.83 31579646.58 29756164.1 21842118.02 149208.6863 30606788.74 47496635.71 30659137.74 30764381.42 26826000.46 29366680.08 43670176.4 19604128.08 33470795.81 29049038.91 32525266.65 47821946.88 39444023.53 37169475.42 54033545.9 31563639.17 28009835.21 25715709.01 30408627.1 20033093.54 28084760.52 34918845.27 + unknown 283.78515 1.457 34442096.82 38619293.57 40195635.59 39177376.94 156256.5121 31352736.79 29277162.23 14103552.69 35522804.17 20083134.59 17359176.89 35953844.14 14923276.79 12306311.8 12178157.41 14868476.07 15097394.3 52714233.93 18191594.39 13092862.26 21602183.51 21808983.76 37411231.82 43640174.42 22411669.44 35295319.03 29316979.95 + C5H2BrCl4O8PS2 unknown 503.68689 1.472 25465547.69 23853394.1 26843876.33 27259482.23 162033.3153 49074311.54 34569166.2 17484357.05 51550321.5 25490394.15 20835474.58 45773151.37 35930602.46 14189569.62 10584611.44 18328236.1 6340941.409 483203.6418 264810.5838 852230.0569 416903.974 268726.189 1719037.747 362760.2835 243748.2873 345933.242 309305.7933 + C13H21N3O3 3360 267.15904 16.131 222843391.9 226237876.1 210284660.5 203444728.5 17293040.27 253783422.4 66459192.82 34248152.81 42198129.64 117124978.8 51141496.77 110739404 27480226.73 41337845.31 243003803.2 96119341.54 207644268.8 99963477.49 76671209.57 343117326.6 255790618.4 8158734.521 145519175.9 2186263.894 85111059.02 113904567.8 2169215.726 + unknown 147.97192 1.715 29863407.11 48968772.28 47378818.66 54302262.79 49333654.02 1481665.677 12934771.37 4244432.963 13332500.76 506920.3688 549320.2982 677975.0997 2174135.411 3323522.469 1349116.44 5623603.423 12487442.2 4463748.24 21678535 25530013.17 21228766.08 44090713.59 7594774.276 10867947.32 18668551.77 13066901.48 497087.8964 + C5H11Cl3N7PS2 unknown 368.9325 1.489 9478613.516 8719816.329 10764540.24 9095040.664 183984.3212 636560.4688 568100.0238 509521.8203 611673.6324 565336.1539 528232.2927 711783.9855 592331.5341 483901.1015 423937.7672 525698.1049 7807559.813 49577964.36 10179786.24 8008652.625 8139410.634 13150119.04 30339683.29 26277487.98 13114432.45 18181124.23 18619923.63 + CH2BrCl2N8O4PS5 unknown 529.7094 1.48 11154821.67 12320331.8 11035911.37 10174983.99 323730.0502 49741976.56 32885780.11 24478722.86 50077483.5 27060975.32 27334145.82 50460893.94 45609324.78 20906975.67 12007402.28 21202738.1 737925.8005 949886.3751 488058.3771 428621.6892 424149.2499 516286.4343 782759.3967 700747.4777 486990.2534 671446.9702 609443.6679 + C34H52O10P2 unknown 682.30312 15.29 26903501.02 24732330.67 24471304.65 27558592.62 152693.9689 17270867.2 31842020.06 22838209.69 22775196.35 33020555.44 16913294.01 12124656.61 27025362.86 19787619.53 23696864.28 23272008.04 22466378.69 35075212.88 41319191.8 34567454.25 45501013.01 16078334.5 30664968.9 6604743.379 19712001.22 48942534.37 24886402.8 +CHEBI:189113 C10H11NOS2 CCSC(=S)NC(=O)C1=CC=CC=C1 InChI=1S/C10H11NOS2/c1-2-14-10(13)11-9(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12,13) MFCD18432298 225.02809 12.437 28509713.92 20166616.12 15613066.68 20568948.16 17190001.32 16022542.59 16821725.14 38178128.53 18660755.05 17725017.24 35046004.07 18329236.95 13929098.26 22337808.42 12549801.25 48418658.15 17549765.29 19157921.27 19008098.88 20838873.75 18175284.11 15909055.46 18139127.39 18847405.18 14454691.62 22423766.47 16839431 + C10H3O6P unknown 249.96762 15.956 28907904.31 34019116.24 36406992.71 34384475.12 32039804.91 35415611.44 41648906.71 45485510.75 45589801.29 41033256.52 38890273.71 35081565.49 29263062.36 38399124.71 37792412.9 39151008.31 36578352.05 44621077.45 47782555.55 37171054.73 39416522.88 40172374.61 31348139.25 18386437 39606613.68 46178086.65 41702236.32 + unknown 163.8463 1.468 46563639.1 51681623.86 52260474.17 52505727.67 179972.5897 46662973.98 51396632.98 23992767.93 54559754.49 34531313.27 30021653.25 58826571.17 36600289.97 22953944.48 17085850.37 25805212.05 129274311.7 210605141.6 44830753.5 34216942.98 15839631.24 53645049.66 41671245.42 44834475.91 19687318.36 71855901.71 31788620.34 + C3H2OP2S unknown 147.92958 16.241 53719374.41 45618233.88 41295314.28 33441842.06 32080623.69 34488349.68 33527656.22 37231090.03 34606895.99 36587870.45 31247552.86 29010882.96 34881119.58 33265676.97 36188259.61 32716600.29 35222466 37268401.72 35334863.36 34156507.07 33085577.39 37301034.51 36231806.83 33004659.59 33697233.79 34384422.7 31166137.18 + C2HCl3N4S2 unknown 249.87077 1.502 25651552.34 26071248.69 28824671.27 31854052.46 439690.6312 37320761.77 32160979.55 27810894.63 30739830.73 42069331.36 43908757.9 27891030.94 39739742.01 31285785.32 23076356.36 39563816.09 1046287.931 1195525.858 644544.6614 560826.6872 562867.9519 692007.1964 928628.9816 893041.555 661430.8798 863802.2369 806907.2883 + C2H3Br2ClN8O3S4 unknown 507.7278 1.484 10588725.95 11078530.09 10096796.46 9185478.473 197693.7629 28385959.61 28291821.9 23937005.06 35529065.54 30660224.83 25797716.7 37091405.03 43188579.62 18618882.48 13211001.08 18889834.18 464313.9772 563017.0483 323090.3512 261748.4368 259017.2312 327867.7066 445282.5403 442596.9148 297392.6443 422066.5619 377378.1092 + C3H4BrClN6OS5 unknown 413.79347 1.496 6519371.07 8765598.435 10338636.32 8188400.523 260294.8744 28936175.53 21534328.05 20223895.01 42955960.3 27556236.99 24533261.81 36541789.65 37898248.68 19885963.72 13353438.38 20914241.72 619397.7456 776231.9187 425399.1688 344632.9085 341036.8475 431689.3071 653320.4227 582748.3208 391564.1034 555716.8882 496877.5246 + unknown 127.00836 12.647 4150246.036 5873797.144 5193063.735 5984881.451 15835908.63 24337214.34 7819054.423 42473029.2 6208848.739 3727940.121 13729723.42 11422129.12 8025703.743 7136793.739 6597739.774 6350042.998 6347487.34 7593436.339 6209054.957 6995748.904 5260433.078 14533266.22 5838978.887 14742304.08 10316408.58 5241792.91 9588682.371 + unknown 791.43666 1.439 8382275.3 11478625.63 12449147.63 12159759.51 83985.99889 7252601.307 11220643.96 2574721.037 8095006.855 4370246.836 2625969.522 8302428.822 3395437.438 2083765.514 200492.3005 1800562.665 42367202.04 6898253.331 868986.7455 951871.9302 719751.5999 2093416.286 5796688.852 5266430.58 755628.0073 2060518.099 3164456.698 + C6H10N7O12P3 unknown 464.96044 1.716 10799049.41 14582296.35 6768818.382 11574951.72 169588.8181 40853896.59 14956940.64 15497133.04 42241540.65 30219854.34 29909890.53 29859397.77 35292441.85 19677288.79 14109904.9 22825647.02 636417.7563 613519.9423 350574.4041 291325.8124 312919.3322 363991.7679 473606.5129 475794.6039 339660.0119 476114.7472 450106.854 + C2H6Br2Cl2N4O3P2S5 unknown 583.62684 1.464 15726689.99 17113233.83 15802245.63 17223738.24 162055.8627 39079624.54 35759550.36 12520097.44 41759282.23 16161544.25 14104067.36 36988205.93 23742097.98 8811481.637 5033535.608 10536093.94 351286.9996 483270.881 264847.433 214563.5155 212324.6593 268763.583 406747.943 362810.7626 237526.9263 345981.3796 309348.8341 +CHEBI:63634 C16H14N2O3S Cc1onc(-c2ccccc2)c1-c1ccc(cc1)S(N)(=O)=O InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) Valdecoxib 314.07292 1.54 2141758.871 5310642.215 4921063.97 4576308.87 328409.5993 29707528.31 22678859.46 12935751.84 41516505.96 28515838.65 16994391.33 42884341.84 28113808.49 13945310.45 8681723.842 12619585.92 781483.5611 846112.4082 420232.7402 401262.7426 409493.9523 486124.0248 642596.4432 667022.216 494029.7444 545474.8028 535090.0243 +CHEBI:7814 C7H8O7 OC(=O)CCC(C(O)=O)C(=O)C(O)=O InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14) 1-Oxo-1,2,4-butanetricarboxylic acid 204.02743 15.919 50745844.2 64642631.12 39379476.36 62441822.46 53966832.84 63797580.36 31360994.46 58375800.59 58492174.07 60780799.6 57849846.05 55586645.55 31956231.4 48295499.23 68336244.24 30714801.79 64929459.86 75517712.53 74000694.09 29846612.75 41485426.36 38621257.22 56948180.92 50867670.6 24439549.4 67961966.15 77210557.17 +CHEBI:64549 C26H50NO7P [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-] LPC 18:2 565.3371 [M+FA-H]- 13.044 15368575.38 15981888.4 16473080.77 17005695.96 22396544.68 39393944.07 41067701.23 31298380.17 38940159.99 29095183.47 18674315.31 29062751.3 19146243.72 28501308.44 25330724.81 27192485.49 2049660.921 4127658.964 3225883.793 2542723.637 2587201.843 1031755.212 3764163.579 2870361.181 1702102.724 2399720.103 2814084.237 +CHEBI:81061 C13H18N2O8S2 C[C@H](OS(O)(=O)=O)[C@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/t6-,8+,10-/m0/s1 MM 17880 394.05227 6.467 1148092.025 1773693.697 1678656.931 1732756.644 51786.50677 55970.89677 55423.58693 54304.78849 53658.56877 40849402.2 27888734.77 160433187.4 60744.5591 3183301.841 11024049.56 415762.4842 54085.04346 53017.37075 56062.06083 54313.29035 53137.56184 55220.95761 48721.44022 50247.5043 55393.29645 51649.20694 51109.70286 +CHEBI:7814 C7H8O7 OC(=O)CCC(C(O)=O)C(=O)C(O)=O InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14) 1-Oxo-1,2,4-butanetricarboxylic acid 204.02747 16.327 29469565.77 28890257.3 37624284.72 32252178.24 29846443.29 29566110.2 29071456.47 34645232.24 26535428.72 26285057.62 31673993.98 40611189.08 34873966.12 28125889.69 25938347.82 28114512.59 28886310.21 26451519.17 24967216.38 28412111.38 26562457.19 30017514.86 31229903.91 35451853.36 29634696.74 26028443.65 29006771.26 + unknown 138.00517 16.074 33266850.37 38615572.64 34622527.73 32438576.05 40492347.47 37721127.92 36142830.33 33404555.37 36959196.04 33014002.68 32568213.12 27297555.4 36504368.86 31524059.87 30094131.1 31823738.14 32564255.76 34196865.86 34407317.56 39556152.72 34155364.59 34058695.74 35423382.46 32932612.24 32568179.26 33552352.65 33295683.29 + C9H3N2OP unknown 185.99758 2.455 977810.9113 1014963.85 1159304.37 1166076.333 216561.6959 261304.0779 321435.5626 212606.0244 285039.4819 10347570.71 8206406.212 40434001.43 420384.7139 374228.8893 359469.0464 245330.7145 158997.3044 252932.2695 301492.1624 247943.2907 263885.6849 281167.8923 199545.2091 214343.1436 263926.5995 340057.1249 238918.7762 + C2HClN4O4S3 unknown 275.88542 1.724 4223612.749 6333912.707 5633035.546 5572022.292 119179.0904 13176874.12 39516371.69 11402282.35 7150321.616 10271114.79 10301148.02 8918315.775 8954906.773 10698465.29 11771760.43 10304794.07 434980.1897 433135.5153 221896.3379 199672.421 224489.1455 253920.424 335975.1918 350978.1269 247691.93 332432.9845 314256.3583 + C9H15N4O12P3S unknown 495.96207 13.593 1716467.27 2378805.963 2264812.162 2034261.62 217375.0194 283132.7231 205445.3894 164373.0967 164769.8885 26488029.66 14639099.65 39009426.63 756862.5879 270869.6869 164187.5447 248907.73 274514.8459 233049.0746 166612.5599 167599.7693 233179.0118 403357.2984 155360.7863 321355.7848 499047.6301 174149.2565 254836.5233 + C5H6Br2Cl3N2PS2 unknown 451.71518 1.437 19943860.39 21926308.65 24571650.87 23445348.35 144046.3826 27394162.58 31339848.67 6729573.68 30756390.56 11846302.76 7220798.302 32537685.61 16748553.16 5082464.595 3302436.513 6152598.149 38543021.6 7471157.049 2540895.716 3148544.225 1228865.364 2724516.652 7496317.936 6777541.138 3272035.098 4039396.558 5612523.462 +CHEBI:16551 C12H22O11 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 alpha,alpha-Trehalose 342.11638 15.954 17611768.93 22159874.21 19096626.66 19839410.15 19472070.32 21510278.9 18608556.02 21823091.31 27153603.79 29233933.4 23326114.89 19117163.72 16114246.69 21053863.26 23459825.85 25069581.26 20413905.27 21571673.08 32778066.01 22954285.29 19872597.65 26067388.84 19003661.16 13202907.69 38455190.48 23888889.02 18667851.72 + C6H12N2O2S3 unknown 240.0065 4.293 15758312.37 19194002.9 15828414.32 12376271.52 52873.1829 63054.43752 69907.39285 59961.80029 251798.3127 35994776.63 79880947.09 38235994.38 2642119.077 741945.1671 547568.0121 106971.9295 57809.44295 56327.05774 55886.59019 57077.96566 73923.40059 78486.9138 55819.28308 56718.19915 53215.0158 78451.63524 51617.90277 + C5H10Cl4N3O9P unknown 426.89068 1.488 9927497.564 9091134.413 10413493.59 10061950.01 180312.5851 623856.7666 556762.5721 499353.4014 599466.5914 554053.8601 517690.4729 697579.0635 580510.4993 474243.9899 415477.3311 515206.8593 9724777.303 38156405.26 7096187.924 5650733.296 6024187.153 8938407.98 24896360.75 21232954.76 9217316.766 12098268.64 13290728.52 + C2H4Cl3N2O4PS unknown 287.86902 1.426 20421390.62 23319277.57 22248306.22 24341289.29 49703.07568 24632689.64 28056627.06 13182335.16 29021108.22 18722499.6 15750825 37534253.81 23758838.6 9979414.066 13008632.69 13621979.47 21158564.45 9381370.243 7056400.562 13530053.7 6158151.913 7168161.029 11575759.79 11217001.62 5805364.772 7723687.375 6223991.823 + C23H4O7P2S3 unknown 549.85892 1.258 8445472.257 11210181.66 10545872.44 9816743.642 70625.94877 562797.01 363840.5313 33760.13887 517552.5088 110866.5118 93760.46596 695384.0867 178479.9087 34278.24929 29748.32121 149469.2763 19027272.39 12433228.34 26324740.89 27800537.35 28908900.42 28910301.45 19920142.73 24208675.76 28814379.87 36990085.29 27705116.93 + C15H9BrO4 unknown 331.96867 12.754 3107136.746 3199162.333 3269625.338 3356667.883 108690.5649 292587.8256 1394238.734 358949.4515 300840.9621 754200.7494 609872.9525 488190.7416 816938.7316 179630.5168 405160.6154 436691.5027 309258.4551 36580788.88 3729602.367 976445.1498 2750646.997 418366.7237 1329975.428 329612.8772 471151.2333 2704334.897 2217341.093 +CHEBI:7814 C7H8O7 OC(=O)CCC(C(O)=O)C(=O)C(O)=O InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14) 1-Oxo-1,2,4-butanetricarboxylic acid 204.02748 16.08 20370591.55 25098358.97 28017840.6 36339492.57 24931638.82 25952116.67 30236371.36 32473196.1 24878860.56 27486372.67 20498204.46 17648272.93 27928875.07 25426503.82 26878397.92 33817206.29 28990744.37 29515199 28232203.56 25861276.98 25883096.52 30130181.48 23204340.34 29395992.49 24099059.29 24212763.76 30268116.7 +CHEBI:169640 C24H31ClO6 ClC=1C(=C(C(OC2C=3C(C4C(CC(C4)(C)C)C(O)C3CO)(C2)C)=O)C(O)=CC1OC)C InChI=1S/C24H31ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,12,14,17,21,26-28H,7-10H2,1-5H3 Arnamiol 450.18032 12.627 31926555.52 26339887.98 25213251.95 22519112.83 96289.63668 29179641.03 33381899.98 32295057.59 31994246.57 24704758.69 35685818.4 33503247.8 4624696.901 29112872.77 26551135.74 25102841.09 29266136.59 33652126.21 26417602.3 36329546.84 25959695.32 22263053.02 25840928.47 34910383.72 14632279.91 26248220.98 23702212.88 + C15H37N8OP unknown 376.28266 15.703 12626430.79 15194734.67 15941728.07 17038014.32 305256.9533 22797080.7 32515941.41 26045914.6 35875137.4 33740490.13 30030463.73 25918312.2 20873185.72 31649154.65 30524956.93 34429259.55 11939534.69 18930285.15 15186858.88 14659938.95 16354653.46 13551155.09 13092077.49 7091820.681 9784812.085 12535111.48 19079666.08 + C27H37O12P3 unknown 646.15014 7.52 11429472.11 17184768.23 18051821.7 18668345.26 135856.1664 32078901.37 35577784.6 36860694.72 36621209.88 33765963.12 32032937.33 34733705.22 37091886.37 33844079.41 34518490.25 37529266.54 97906.14405 497656.1368 117772.2003 102030.518 159871.8321 128956.3727 257877.024 306183.0334 142516.5275 129402.0607 135912.0152 + unknown 137.02112 16.362 27707801.36 34588145.21 36218582.48 34171643.22 33120417.93 32890023.11 35548578.33 35261820.51 35152106.41 30555171.29 35094600.37 38221685.47 32391636.08 33409319.17 28231054.17 34607618.96 35455620.41 34482077.62 36490529.31 33857416.56 34090841.29 36164315.22 24970506.43 37410540.58 31377867.18 37184950.32 35172633.67 +CHEBI:189115 C21H19N3O4 COC1=CC2=C(C=C1)N=C3C4CCCN4C(=O)C5=C(N3C2=O)C=CC(=C5)OC InChI=1S/C21H19N3O4/c1-27-12-5-7-16-14(10-12)21(26)24-17-8-6-13(28-2)11-15(17)20(25)23-9-3-4-18(23)19(24)22-16/h5-8,10-11,18H,3-4,9H2,1-2H3/t18-/m0/s1 Circumdatin J 377.13571 1.503 7057104.415 9211080.525 9684836.981 9352576.819 207593.8863 718246.32 641000.7713 574905.5908 690165.9104 637882.231 601187.3513 932183.3894 668341.7608 545997.1243 703919.9143 765529.6407 599203.6393 34414919.2 19349883.17 13329954.58 14991593.57 21510112.58 34357500.97 29538660.62 21969254 25166120.95 28376910.55 + unknown 167.03189 15.624 13351604 17620111.51 20202168.02 21584841.58 13175413.11 20611740.67 27726182.88 28515017.49 34412852.05 25020220.32 12151641.59 18109268.5 9591020.973 11472475.94 26667681.96 21418382.89 24148088.89 34375015.46 32147843.52 32553675.88 25169629.73 4653759.926 26001044.77 3437795.665 16022410.79 29441385.28 26889627.75 + C2H6N5O2P unknown 163.02572 12.528 5300028.633 4922822.275 4817884.588 5835146.33 385572.3976 3161616.171 23724437.36 697785.0933 581432.2846 560404.3099 1142571.5 677756.6713 1711778.806 34284842.59 544218.8941 2092191.343 213497.8565 418789.1815 971755.7162 358815.8072 548769.1632 226981.8581 260610.4848 294849.0011 3315902.683 424007.4 21517609.7 +CHEBI:189117 C21H18[2]H9NO methadone-d9 317.95525 15.955 19976363.29 21686882.31 25367051.04 24320178.72 23417454.15 25367464.75 30127829.62 32166432.91 30715917.7 28619329.05 27648331.01 23669768.96 18349526.8 22699194.7 26484231.7 28858239.05 24284091.81 31135176.95 33906810.63 27731717.56 32470591.23 29427361.77 21057289.79 13162872.76 25054593.77 32033775.32 28509881.86 +CHEBI:189119 C16H18O3S CC1=CC(=C(C(=C1)C)S(=O)(=O)C2=CC=CC(=C2)OC)C InChI=1S/C16H18O3S/c1-11-8-12(2)16(13(3)9-11)20(17,18)15-7-5-6-14(10-15)19-4/h5-10H,1-4H3 Mesityl 3-methoxyphenyl sulfone 290.09784 12.588 1281700.05 952786.9269 901304.1167 1075398.092 158912.5099 285281.9046 307512.2503 288794.2886 310658.1316 11086001.44 8245690.835 33814904.55 930749.7252 720741.4013 2101494.981 276348.7362 282558.3186 274386.0204 278424.9973 283629.2833 278286.1725 283387.8403 259045.6532 452184.3093 638899.2401 263720.8385 257636.5657 +CHEBI:189120 C16H24O8 CC1CC(=O)OC(C(CCC(=O)OC(C(C=CC(=O)O1)O)C)O)C InChI=1S/C16H24O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4,6,9-13,17-18H,5,7-8H2,1-3H3/b6-4+/t9-,10+,11+,12-,13-/m1/s1 Macrosphelide I 344.14719 8.31 7944087.84 10099791.62 10595716.37 9953637.011 62649.35727 7422556.933 9404930.316 8241025.872 7222539.975 11279806.57 14323119.28 33579806.07 9813002.722 8917904.18 9243436.497 7692030.589 10662055.82 8226396.522 7490625.532 4900602.658 8091057.056 8869218.85 6585421.13 6648620.902 6610404.852 6822221.028 9658012.818 + C2HBrCl4N4O12S3 unknown 587.66879 1.476 5814642.141 6411039.562 6568224.311 6150620.666 184334.5128 32556402.34 21033740.18 13508314.75 33093975.61 19451943.76 16806434.39 28822601.73 27760732.66 10331476.69 7360390.178 9813234.726 432937.7391 549708.6058 301257.367 244060.6616 241514.0185 305711.8902 462665.6674 412688.2176 277296.1948 393545.2131 351876.6038 +CHEBI:64566 C26H52NO7P [H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*] LPC 18:1 567.35271 [M+FA-H]- 13.68 12500943.29 10313425.89 10510689.01 10229833.69 10105420.47 27114883.85 27085727.52 27766024.85 32988913.39 21744259.82 15727067.47 19033810.14 13402073.85 18328849.71 19419529.87 22971399.64 307052.6051 1643883.891 1264054.358 1161081.656 1008548.331 327709.2442 1562107.098 1096567.393 717534.8068 948232.9155 825885.9265 + C3H4BrCl2O9P3S5 unknown 585.62425 1.459 12806646.88 14855358.03 14847352.02 14987053.87 120427.1472 33996289.14 32161727.18 9058891.908 35378270.53 13502847.81 8870611.448 32971940.29 23161967.58 7790212.466 3003488.748 8588951.325 261048.8167 359128.837 196813.7422 159446.6971 157782.9556 199723.9163 302263.0195 269612.3693 176511.2945 257106.098 229883.6768 +CHEBI:189122 C13H20O2 CC1(C2CCC1(C(C2)OC(=O)C=C)C)C InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10?,13+/m0/s1 exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acrylate 208.14544 12.425 21935595.06 24421722.5 21827472.94 25460583.3 30364551.24 24909258.94 23852939.87 24126114.52 27203797.65 26362298.58 21259128.35 22361759.15 16361160.12 27811548.65 27914445.46 29663495.91 24477061.91 23257147.81 25674411.93 26920437.86 26573887.43 23681800.93 25258563.77 23663554.85 23073066.04 27713510.8 26043644.44 + C4H5Cl4OPS3 unknown 335.79892 1.425 23872729.04 24732778.85 24326522.26 24344774.98 109586.0524 29861244.73 34529640.09 7277476.672 32106662.73 16191031.38 12417599.99 26362911.28 14737398.21 6979641.639 6586096.495 10390084.62 32057764.74 14763528.6 5999816.783 3314488.68 3609861.417 6067850 12854138.55 12484322.22 6736126.532 9521343.351 7997584.778 + unknown 123.0054 16.37 22879426.76 28606161.13 29602906.07 24575229.81 30020860.82 22356957.6 26152107.04 26079409.89 28303959.92 20188815.15 31487172.08 20212343.59 27933492.18 26041627.62 23006175.13 27864405.1 27386768.36 25746792.48 26867176.8 24874907.22 31253076.73 30529293.02 27510460.5 31011163.36 26284753.15 21287629.69 26378427.81 + unknown 122.01018 16.019 31014446.83 38039997.28 37857915.77 37496728.28 33753999.17 38075671.69 38427643.1 35959623.23 34210736.24 17292026.72 32059415.32 29984420.25 34146239.49 32160453.47 32320977.71 30978822.39 37815580.1 32741058.4 32848343.39 40797743.24 35662353.54 32749660.18 32082146.64 18186981.11 28717992.94 36859213.34 29439627.66 + C8HCl3N6O7P2 unknown 459.84528 1.274 3631650.406 4729598.16 4278242.256 4919696.257 99904.5297 912288.6212 382635.1716 202045.1824 724419.5989 636656.9078 438818.4222 672512.6212 541515.8283 190974.1406 30755.33327 359322.3563 26652801.67 5307410.141 25040398.55 22390687.35 27528594.95 26998487.98 13953346.2 17138416.97 28208508.07 30923555.41 28985775.67 + unknown 153.0162 15.636 25663259.32 23222914.77 22960651.33 30266057.27 19709597.24 21071547.87 29332343.19 26114075.95 25722592.46 24723482.39 25137379.94 25000912.34 12048534.51 20970866.01 31488469.33 15454573.2 30608494.98 27356054.8 28447575.07 30574588.7 30217215.83 6145710.02 22204776.09 10825182.54 16364319.93 24662321.76 8132181.768 + unknown 279.83705 1.415 13145339.05 14288297.89 15409256.22 12550861.24 29714.26927 12623309.44 15726436.24 5975865.465 15816151.36 11631256.7 9729126.052 27238341.64 11262355.82 6280008.27 4238187.093 7904735.84 30321153.99 10810679.94 5977636.001 4825013.519 4281800.65 7239130.081 12841051.61 10374834.37 6925679.727 10590231.78 9187063.309 + C23H32O7P2S unknown 514.13473 4.654 2226871.631 2382869.048 2271293.712 2271896.498 50964.53893 58609.38557 61825.6628 57214.90594 56854.80533 30140463.3 13108472.18 39760796.8 306845.4 54877.98965 74881.6439 51355.36054 52097.69773 54758.21867 52434.028 49655.54175 51340.87285 48965.77366 51916.93666 53220.07838 49832.86187 52158.85719 50264.61267 + CH4Cl3O7P3S4 unknown 453.71259 1.45 18177742.74 18456099.2 20226954.67 21362496.82 127634.6938 24976873.99 26710850.64 7392755.758 28931268.24 10703824.48 6748804.777 30117990.75 19190379.65 4804357.61 3038400.819 6692160.173 30343915.23 8537833.175 2243446.78 2509748.712 1091934.745 2504114.103 6894511.823 5887255.959 2971437.946 4685965.562 5165421.131 + CH4Cl4N2O16P2S unknown 533.75157 1.506 2399147.181 2231556.689 2019053.066 2074923.51 230024.7251 23944941.34 8371049.09 18490095.64 18773444.69 18765166.81 16980667.55 30692867.68 29784952.2 13047607.08 8744592.794 17597121.99 547366.891 655093.2102 294339.51 304554.9407 301377.0719 340491.0984 518104.3268 467195.85 346028.4243 451899.2627 422134.5965 + CH2N7OP unknown 159.00562 10.744 8956975.385 8014663.575 8263374.365 7440999.598 9741742.585 9552113.717 23534011.05 8139115.057 25589080.34 10365750.11 11074448.58 8585584.042 9281233.004 26030456.38 10451799.42 29620695.06 29441884.2 6378423.179 22432686.84 8139299.688 26952963.57 9468143.459 8680242.275 8362379.192 10063324.21 9171744.502 22460154.07 + C3H12N4O13P2S3 unknown 469.90332 1.383 14397654.8 14820607.28 14694113.43 16002490.57 12027859.85 6741434.998 6752770.168 17284234.84 7983108.702 12118831.44 16915572.55 5397313.663 9333558.755 22726183.43 29415957.95 19632661.63 6466023.492 298314.9868 17145809.33 20540647.67 25579307.68 14600840.63 1726623.014 3672462.768 16379573.33 8500761.042 8471394.22 +CHEBI:189124 C14H16O5S CC1=C(C2=C(C(=C1O)C)SC(C(=O)O2)CC(=O)OC)C InChI=1S/C14H16O5S/c1-6-7(2)12-13(8(3)11(6)16)20-9(14(17)19-12)5-10(15)18-4/h9,16H,5H2,1-4H3 Methyl (6-hydroxy-5,7,8-trimethyl-2-oxo-2,3-dihydro-1,4-benzoxathiin-3-yl)acetate 296.07191 1.533 10323581.28 12714796.17 12000348.6 13390143.22 174361.6768 6163814.792 15954550.46 5568494.507 6083242.217 14251667.58 10668299.16 29340608.54 7056091.625 3730509.665 2530048.365 3769376.574 475082.1777 4949397.815 1333481.425 691548.4442 1093609.088 2425036.908 3200630.908 3151346.138 1810199.822 3284603.065 2768142.466 +CHEBI:189126 C38H36O18 CC1=C(C2=C(C(=C1OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C)OC(CC2=O)C6=CC=C(C=C6)OC)O InChI=1S/C38H36O18/c1-14-28(44)27-20(39)12-25(16-4-6-19(51-3)7-5-16)53-34(27)15(2)33(14)56-38-32(48)31(47)35(55-37(50)18-10-23(42)30(46)24(43)11-18)26(54-38)13-52-36(49)17-8-21(40)29(45)22(41)9-17/h4-11,25-26,31-32,35,38,40-48H,12-13H2,1-3H3/t25-,26?,31+,32?,35+,38-/m0/s1 "Matteucinol-7-O- [ 4"",6""-di-O-galloyl ] -beta-D-glucopyranoside" 780.19369 6.978 606744.4632 733413.8035 634834.0263 576098.5036 30209.62378 74910.97063 74910.62527 82266.33821 71288.60113 8631457.428 6351476.513 28938994.62 93152.58295 1955215.561 3629569.179 662929.5867 30189.06521 29477.67029 29114.60754 29624.16255 28818.22581 28242.26835 28182.67814 27926.00245 27511.83884 27687.50891 26648.73639 +CHEBI:189128 C23H22O3 CC(=O)CC1=CC(=CC(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3 InChI=1S/C23H22O3/c1-18(24)12-21-13-22(25-16-19-8-4-2-5-9-19)15-23(14-21)26-17-20-10-6-3-7-11-20/h2-11,13-15H,12,16-17H2,1H3 1-[3,5-Bis(benzyloxy)phenyl]acetone 346.15672 14.138 1571638.891 1540495.579 1547053.29 1534075.435 235893.645 238278.7311 175800.7707 174418.2033 168940.6177 177762.9799 207874.1317 312271.0629 28463440.32 231717.2722 213328.888 199002.5801 268022.3413 335488.3707 200013.6378 191542.6395 221954.5214 316838.5182 210056.0225 433746.3762 811468.6208 214180.85 241946.5681 + unknown 385.72578 1.431 43293515.57 44018035.88 45054268.48 44906461.81 78674.91454 38488302.72 46250322.96 15206304.92 40170437.68 19536191.64 19864794.75 39982952.55 29982447.7 10842235.4 8889621.656 15476051.89 74248646.28 40404273.03 8580667.441 6527020.396 3940276.991 9605239.018 27911335.95 28445794.8 7949198.03 16547653.62 16780305.8 + C2H4BrN6O8P3S2 unknown 475.7934 1.532 3408801.059 3068476.285 2214268.983 2095022.272 302528.5221 23634159.02 9267795.049 16943073.55 28430081.83 19970467.07 18135170.74 18856630.48 27184766.41 13785525.04 9807989.993 18613229.77 719896.9437 779432.5652 387115.3283 369640.3052 377222.8353 447813.898 591955.1459 614455.9893 455096.5891 502487.4008 492921.0187 +CHEBI:15864 C15H10O6 OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H Luteolin 285.86378 1.358 160389.701 216278.2971 154743.4914 182927.6932 36455.14072 146396.9329 149761.6102 144675.9561 148350.005 152436.0702 148200.5429 158559.6112 150494.7217 150226.1292 141687.3646 135172.9325 179857.141 28275028.25 122126.534 117418.0821 114437.432 186353.9057 2198063.603 2135793.707 192590.8359 575109.7168 333807.1197 + C4H3BrCl4N2O2S2 unknown 393.75764 1.437 17163627.4 18475174.62 19283198.5 16765792.06 212928.702 19936504.86 24705807.62 6252954.282 22652845.68 10508484.21 8105936.509 26104638.28 12354161.56 4713592.357 1684730.454 5939903.335 28268049.68 12307727.77 7439531.9 1393797.225 1639619.63 3495661.579 7786533.108 6944548.769 3232470.811 5121726.434 5191736.6 + C3H6O6S5 unknown 297.8763 1.539 5203435.177 7322775.571 6564900.019 5336714.924 689559.9926 24036729.31 12717106.26 18734203.66 25459966.45 20008116.28 18333327.03 25471195.81 28129775.47 16669261.25 13226023.8 17481568.42 1640877.124 1776577.99 882360.5822 842529.3733 859812.4029 1020712.183 1349256.537 1400543.21 1037311.783 1252268.829 1196024.951 + C9H7N2PS unknown 206.00677 16.162 14134682.86 18619865.48 23352130.8 22374544.72 12481470.01 15631203.29 11672582.71 13978276.21 15612512.59 23702756.75 21462923.89 10170652.58 13697006.83 23363190.17 11664054.57 23139434.16 28077782.71 25157037.59 14472856.9 13268856.69 13040367.52 21470184.34 14069629.95 25416721.79 23492784.45 24783917.11 22663537.8 + C7H6N6O3S unknown 254.02232 6.49 15162585.48 21699749.12 27034969.36 22661689.73 68444.63998 73975.02009 74480.56586 71772.9758 320332.1711 100721624.4 96703744.84 188885389.9 2553787.44 27799342.76 54850245.47 10623771.71 73274.92556 70071.43522 74095.50884 71784.21245 70230.28809 1686558.635 65294.21029 140276.6688 86251.98569 301427.877 121159.998 +CHEBI:189130 C10H18N4O5S2 C(CC(=O)NC(CSS)C(=O)NCC(=O)N)C(C(=O)O)N InChI=1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19) G-L-Glutamyl-L-cysteinylglycine amide perthiol 338.07055 2.097 362926.7033 266981.4717 371953.1313 552692.1148 33005.32618 223695.7541 497412.8267 240096.1094 302590.0437 15017326.33 11771222.78 27662730.17 254279.8465 238515.9577 231413.2009 244684.9517 191667.8148 185783.8539 156837.9955 166259.7035 152641.1237 173470.3006 165060.5995 185328.7844 150684.1294 203825.137 164130.5907 + C8H2ClN2P3 unknown 253.91218 1.629 11066451.66 13898713.68 12757718.09 11169226.18 496604.2612 29129992.85 10574997.37 34514146.66 31711992.09 34268247.16 47593169.67 28335083.87 38880146.13 16664972.96 25781729.49 30523699.65 1810901.44 1796083.605 962065.6423 928317.8913 957815.9552 1086453.327 1463860.741 1335741.092 1079868.275 1260028.299 1203297.731 + unknown 147.0056 1.579 25374876.14 22877740.94 22869618.72 26783695.65 24666314.2 19554675.94 17920055.01 22022386.01 15748597.36 22271753.03 22168695.33 17653321.05 18281914.18 21871089.38 22002121.79 19188512.64 34882520.36 22656426.7 26708425.8 21692885.45 27519024.96 19495101.7 27053553.48 17336239.65 25465164.49 24442102.29 23054085.62 + C6H8O9 unknown 224.01755 15.677 26656400.07 17471161.18 17524110.3 20018988.59 32163868.45 21443666.6 21906450.02 19657907.57 21627029.74 24910226.71 23672158.64 27771406.66 14143121.26 27437385.66 20529181.24 27382342.67 17014164.63 23588195.77 20278111.89 26940095.02 21205858.17 8195425.45 21834698.32 11681496.22 19276007.38 20184132.3 8108493.672 + C4H6ClNOP2S2 unknown 244.90637 16.177 12598992.82 17770246.42 13707139.08 19336375.24 18732238.05 16090330.02 15751431.22 16967528.96 15950088.24 17528740.59 18480875.98 23350926.52 19281617.42 16779129.11 20065215.72 18316600.93 17484672.76 15713919.02 16337380.76 17948378.33 18988802.41 11768639.42 22674249.54 27138164.85 18853748.78 20552452.46 17023798.65 +CHEBI:64563 C24H50NO7P [H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*] LPC 16:0 541.33724 [M+FA-H]- 13.448 12746094.1 12377545.5 10989539.58 11724793.34 14902231.78 17335106 14141183.39 21810378.22 27077819.18 16793413.3 11836346.87 18504113.39 8493012.77 15542383.96 20458626.25 19506710.7 5262398.064 10198499.98 8166543.559 6843836.208 7308547.915 4507026.654 10645563.8 7507030.066 4665683.465 6480596.512 6747523.225 + C4H4OP2 unknown 129.97338 16.279 18107893.26 19430877.55 26441711.84 19813995.13 22181115.69 23499219.79 15571219.43 20257477.55 21581408.95 18367916.17 18613501.81 14980300.07 21254267.67 16389174.79 14631571.2 22233194.99 19003193.34 21772605.05 24688101.04 18271979.37 20267434.78 18270723.77 17337087.49 21025475.96 18330141.14 20402581.63 17343428.95 + C6HN2P3 unknown 193.93514 16.249 42132528.66 28389478.41 26285205.9 19744332.06 22165258.07 21938564.52 21026832.23 22607926.01 22026457.81 21791499.41 18198125.61 19287085.38 24753517.04 19979556.11 21169140.69 23235753.98 22117249.08 22546275.13 21112062.55 20224944.27 22004469.82 22861164.77 22072501.86 20547915.5 20387130.31 23466257.58 21463807.16 + unknown 501.64237 1.436 50538500.08 56387490.82 58743224.39 56915036.45 77400.92351 46108089.95 55936198.54 12341367.59 46775839.1 19897483.45 16392377.58 43946205.6 28899159.15 9501264.264 5647869.153 12144056.97 104265766.1 42657120.32 6378721.8 4349114.976 3201005.165 7653706.13 26072994.23 27179306.94 7727408.721 12959903.91 10029777.05 + C13H24O13 unknown 388.12204 15.947 13265148.12 18950247.12 17245137.03 17206548.26 12453733.21 16503418 14197550.47 18645101.96 22793908.59 23630804.99 18669845.85 14312963.63 13638277.67 16934823.96 20642208.25 21347509.94 19740911.53 17176782.57 26002817.61 16476837.56 11526334.48 21716364.55 16963673.73 12455232.85 33839330.59 17797651.64 25967351.76 + unknown 192.95257 16.18 14704337.9 18875106.82 19587903.86 21084680.53 20777538.76 21787687.87 22148275.27 24568123.42 24145957.85 23930217.83 22620111.5 21831349.74 21477417.89 22672912.37 21707300.51 24269402.39 21621688.68 23352831 24262350.98 22145720.97 22630587.13 24765000.48 22565671.52 17721981.67 22389842.68 25777472.3 24663851.48 + unknown 110.01007 15.932 22243072.91 23123401.26 36462101.06 23349636.27 33218515.11 34648232.25 18229715.5 20433504.44 18272141.45 19506509.14 19427374.08 25284765.76 35400029.78 18058479.36 19334627.08 20801322.23 22275810.35 20007774.85 19927104.26 21574373.25 18527822.81 16067257.67 36357986.92 29931200.38 17730414.5 28485892.93 16983311.35 + unknown 161.92157 1.435 19868350.11 22088269.6 22141213.32 17398419.34 162560.3625 15854296.19 31329789.73 11290959.61 17235377.6 18156967.58 13908715.57 23948806.56 12465335.47 12877776.16 11730753.05 15509878.49 15718503.43 15192102.86 9262478.402 7801355.067 7603829.791 8419140.01 19413424.79 13279567.39 10830140.66 14602708.77 12978750.6 +CHEBI:189133 C8H8O7 COC(=O)C1=C(C(=C(O1)C(=O)OC)O)O InChI=1S/C8H8O7/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3 MFCD00182431 216.02769 16.527 24241074.96 20191582.77 17818475.44 17442071.43 21170220.21 17357254.21 20600431.03 21259298.86 17575896.26 23725783.7 17390590.02 23843343.25 19278366.83 19069262.51 15012430.19 16277113.8 16844661.49 21168683.09 19977005.83 14969387.72 22178717.63 18843049.9 25151896.94 17212065.9 22552897.91 16819690.02 20823385.67 + C7H8N2O17P2 unknown 453.92967 15.954 14926564.72 17196851.33 18724498.8 17217416.42 15746733.66 17303889.93 22213473.78 24839454.89 23515358.5 22712081.96 20736119.67 17883636.07 14048239.98 18895974.71 20446994.37 21949177.33 19130501.02 23746175.41 24698346.27 20307843.07 22974054.05 21922567.44 15694107.01 9242160.815 19967823.5 24203152.5 21151040.69 + C4H5N8O8P3 unknown 385.94288 15.955 13024975.07 14509498.45 17147295.94 15920985.7 14009595.94 16883673.4 19686051.68 22478192.72 23254163.67 19942107.92 18409107.73 15909771.28 12900597.24 16264899.4 18868264.34 20015108.85 17139180.29 24800930.05 21107979.69 18700792.95 20780081.08 19480011.1 15935474.96 8776988.377 18493341.18 21276463.44 18775842.56 +CHEBI:189135 C17H14F2N2 FC1=CC=C(NC=CC=CC=NC2=CC=C(F)C=C2)C=C1 InChI=1S/C17H14F2N2/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17/h1-13,20H N1-[5-(4-fluoroanilino)penta-2,4-dienylidene]-4-fluoroaniline (hydrochloride) 284.10814 13.624 1222694.116 1632775.969 1170444.286 1429491.626 226020.1762 458558.5745 678368.0686 244438.1646 169628.3214 6791870.488 5517783.732 24723317.54 779179.5666 353992.3589 647343.3171 305674.3613 455930.884 345194.2823 245332.7887 174313.6125 309828.4538 597283.5914 215016.2554 571629.0154 513762.6332 359824.5671 272590.3183 + CH4N7O2P unknown 177.01633 15.969 9614141.52 9808728.022 9182661.699 11134996.09 8212518.255 8542468.936 7304665.875 7883395.319 11114576.73 9607779.386 17934350.83 10238934.29 17643810.72 13986294.59 9288198.332 7709136.196 10307276.96 9154836.215 14096989.37 7944846.043 8542327.736 9770377.282 13269633.13 10825324.11 24399163.84 10322816.52 7557405.027 + CH3Cl2O6P3S2 unknown 337.79609 1.449 17872737.56 23894685.52 20528097.79 22916561.53 137896.0432 24132879.57 30383965.04 12150312.41 33601050.2 18624072.32 10134843.8 34199766.24 26999565.81 10926588.9 6203479.344 13989269.92 24860845.52 14748862.04 4413904.199 2329042.43 2504314.919 4533281.415 10926589.82 9602771.346 4243294.143 6471435.891 6271876.745 +CHEBI:189136 C27H30O15 COC1=CC2=C(C(=CC(=O)O2)C3=CC(=C(C=C3)O)O)C(=C1)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O InChI=1S/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3 NCGC00169437-02!5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one 630.13431 7.016 13310539.96 9975397.194 11731469.69 9979336.3 40649.71673 21890350.68 21350791.54 23182450.72 23908340.62 18217644.43 17903610.27 22274410.36 22598574.4 19992893.01 19195928.04 20983542 53718.40629 214713.5637 46247.92523 68323.73053 39867.45063 78876.63935 107288.225 83453.79774 37019.60884 37255.98845 53576.07138 + C3H6Br2Cl3N4O2PS5 unknown 583.62898 1.46 13260990.59 14844477.61 13782236.66 15181933.2 135544.6423 39079624.54 35759550.36 9942836.384 33573276.03 13760077.38 12495626.24 30285670.59 23742097.98 7424234.647 4693465.26 9572980.508 293818.8716 404211.1011 221520.2213 179462.4056 177589.8109 224795.7162 340206.7875 303457.4265 198669.1609 289381.2144 258741.5004 + unknown 137.02109 12.216 23406031.47 14757106.96 15447257.78 18588655.09 15216178.67 12165108.41 11278371.92 11467544.71 11389308.87 9974715.99 7221130.473 11282400.76 8004685.413 10451599.9 9007773.803 12389571.51 23496153.85 8824687.834 12506602.89 11623163.48 11554769.08 5176162.001 11032768.4 14413047.92 1587182.187 10128053.03 4264406.377 + C8H7O2PS unknown 197.99037 15.722 16304482 23420139.26 22098923.06 24492629.99 15783623.7 23164799.72 19305013.1 12442934.95 22406445.49 21092409.53 28271756.81 25519808.71 18406776.94 26369502.27 41006706.44 24012380.68 19823409.66 22909020.95 20523009.59 20655260.07 18791217.18 7293734.967 20259905.48 7956531.117 21778422.48 18216696.3 5736908.056 + C26H26N6O15 unknown 662.14532 7.016 7179427.365 10013252.6 11096576.21 10400716.28 37934.34498 22072905.08 19338217.31 22987698.09 21386660.37 17701467.13 17820367.12 17439998 21293604.51 19116623.13 20139416.33 21673868.44 37908.5295 136428.6118 42577.69681 37820.31579 54954.51235 48832.33899 89102.5493 77233.32066 34546.72567 41137.53514 55783.45556 +CHEBI:189138 C6H5FS C1=CC(=CC=C1F)S InChI=1S/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H 4-Fluorothiophenol 128.00935 15.66 18938874.16 15781325.97 17308890.41 15810204.26 12123080.42 16589015.85 23605794.3 20098102.16 24444469.69 22915007 16645209.87 10627737.94 10056071.09 11690949.74 18172743.2 19151964.24 18717859.73 20653031.52 27839349.26 21097436.36 24689262.97 6562507.537 19172842.6 3183929.74 13815865.2 15665371.93 12594426.9 + C5H3BrCl3O5P3S unknown 451.71809 1.448 20509568.69 22168411.56 22597153.43 24817667.67 129901.0946 33132315.57 33347750.01 9022949.396 37388903.49 14723562.07 12292863 38327172.85 24026832.17 7294514.31 3968318.273 10445729.56 28590279.52 7710990.881 2260315.519 2390205.647 1091934.745 2608239.229 6063059.334 6022867.102 3085853.897 4541186.108 4969323.968 + C21H43ClO4 unknown 394.28522 14.952 18331167.71 16906619.82 16250047.72 16276475.44 20486628.99 8239122.679 8056908.171 6229794.262 4080722.113 5562324.733 6155433.821 4128964.393 8732369.011 3234277.8 5089781.881 9007390.273 15390732.96 17116874.2 22563130.79 17474310.91 18157360.26 191316.9892 19741647.88 2129923.611 12655906.95 19625085.68 146423.09 + C2H2BrN2O10PS unknown 355.83503 1.516 4618121.366 5514180.617 4801264.825 4709848.836 344742.0352 17076963.85 11455009.69 13803323.96 20570264.41 16402680.66 15131953.18 22487336.55 22052258.45 12392854.15 9351796.249 14040129.8 820348.2296 1028063.93 563410.9221 456441.7588 451679.0319 571741.7626 865276.4011 771808.675 518598.7862 736007.4664 658078.9171 + unknown 559.59982 1.435 41141194.9 45860192.02 44507768.79 44812481.52 85270.14804 34576280.33 43986369.06 8521927.419 40443731.19 14307516.7 8876223.988 38071462.34 22354135.17 5821395.72 4188436.733 8142042.199 104579018.1 15534366.95 4562253.552 3527397.872 2043848.006 6217993.89 20914436.79 18139108.43 6095542.615 9959327.177 12720345.79 + C10H5N2OP unknown 200.01333 2.998 1059216.769 899743.7349 962801.8669 949385.972 70797.89892 114345.7823 684225.1312 65555.36128 130152.297 7261912.359 4365873.905 22318594.35 155769.3586 340656.4362 446814.6723 188593.8355 162705.4953 254639.7717 113619.6769 93269.04343 69047.7627 194000.7683 85603.19434 108077.5322 66802.39245 119309.6391 79131.39333 + C7H17BrCl3N3O2P2S2 unknown 484.84906 1.468 3923843.381 4754177.784 4278101.844 4867117.427 181009.6452 626268.4987 558914.9287 501283.8231 601784.035 556195.7452 519691.7828 700275.7944 582754.6616 476077.3426 417083.5011 517198.5679 5352747.909 22295990.55 3612183.709 2432339.198 2448180.316 3826938.235 10906559.71 8965411.8 4197992.979 5694139.854 5919222.424 +CHEBI:189141 C16H26O4 CC1(C=CC2CC(CCC2C1(C)C(=O)CCO)CO)O InChI=1S/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3/t11-,12-,13+,15-,16-/m1/s1 Peaurantiogriseol F 282.18313 12.224 6304206.985 5940928.613 6167046.69 6677059.561 153066.1571 118436.2498 98048.87741 104624.617 149965.5158 160969.5338 95740.2587 105069.4777 636739.1235 92536.67274 146621.346 138422.587 1414944.147 22202391.03 9634766.601 6032452.975 8167012.29 5380839.073 12721343.13 14593664.6 2497379.642 9258831.916 6372973.453 +CHEBI:17445 C8H8O3 OC(=O)Cc1cccc(O)c1 InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) 3-Hydroxyphenylacetic acid 152.04596 8.929 5820932.729 5817300.304 5650261.05 6269205.522 939136.1998 22198542.97 15870650.29 5005175.224 18482793.18 8680597.952 8372642.102 20549313.03 9837513.062 3494551.156 2930968.317 6676281.257 1016047.301 946952.6121 1027841.507 999921.6874 1068329.787 55677.03508 981256.1994 1013428.886 990051.3912 1136124.407 999521.7505 + C7H12O9P2S unknown 333.96803 1.573 3647202.279 3988301.791 3569127.665 3826173.971 238978.9592 2135948.179 1695320.113 1826018.598 1804204.278 2069229.996 3282764.85 22132037.26 1371952.34 2283050.476 1816979.361 1618673.298 745942.2733 9030039.3 3338877.747 2119029 2403628.785 3637423.084 6373017.345 6304068.857 3242421.273 4774923.546 5274832.494 +CHEBI:189142 C15H11F3N2 C1=CC=C(C=C1)C(C#N)NC2=CC=C(C=C2)C(F)(F)F InChI=1S/C15H11F3N2/c16-15(17,18)12-6-8-13(9-7-12)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H 2-Phenyl-2-[4-(trifluoromethyl)anilino]acetonitrile 276.0825 11.381 858052.791 794463.1898 857925.1637 827103.4096 47084.10019 55668.31571 73351.47836 50583.17879 48442.50682 6184211.017 5048783.28 21874631.66 82375.35323 698126.1392 1416349.808 285718.8838 56732.38565 61496.82241 46991.63932 46164.20463 60881.12213 99664.24291 63069.74676 55627.50158 143807.97 91250.16201 90351.53986 + C27H31NO17 unknown 641.15836 7.52 6695067.982 10812694.93 12199627.06 11878816.41 38737.78613 21314255.56 20140755.04 21593202.41 21174638.56 19576599.82 18611213.16 21250938.8 21008949.68 19156750.95 20048904.49 21537965.19 70151.47935 413058.0469 178441.785 46484.49424 39662.79162 120347.4616 197919.9749 163427.7233 87879.83901 160144.7432 109495.6269 + C8H8NOPS unknown 197.0063 15.653 14269346.4 21271628.13 13178023.8 21611132.84 10508034.58 12674715.44 24950074.33 6542685.982 14691533.17 31727561.39 11968463.52 17573412.06 11003658.54 19855780.72 16182638.65 23778330.25 21135065.24 13737995.11 26507236.99 13834250.41 19491235.7 1837820.33 20869903.33 6421095.278 13441163.77 23146083.18 3732057.121 + C3H2Cl3N2OPS4 unknown 345.78537 1.484 10510111.3 13190901.87 11941810.26 11585616.31 204210.2839 17276555.92 10776088.3 11358215.57 20795978.65 13833770.07 12296633.04 17701092.62 17462932.67 11242963.33 9121687.512 13013058.7 479619.0214 608980.6449 333740.2829 270376.3731 267555.1395 338675.1128 512552.3477 457186.1059 307195.5101 435979.0171 389817.5121 + unknown 181.97928 15.956 12872399.55 13385467.62 16931579.22 14645519.91 13600355.53 14380806.67 19466072.3 19704391.82 20591889.56 18472793.12 18023178.3 16238142.09 13908223.3 17980397.73 16795980.32 18543557.85 18580357.59 16757881.12 20727453.31 14899993.38 19043257.52 16530698.5 15569042.56 7999489.997 19668816.96 19963795.8 18480752.87 +CHEBI:175924 C26H36N2O9 O([C@@H]1[C@@H](CCCC)C(O[C@@H]([C@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)C(O[C@H]1C)=O)C)=O)C(=O)CC(C)C InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 Antimycin A3 520.24289 11.845 6813288.048 6657927.526 6605634.749 6449214.438 77636.06326 75548.64648 52000.06275 47953.41727 60138.02995 46955.73239 60311.64069 54664.80737 181005.047 50364.30706 51669.28978 46974.53366 4086015.875 20611020.78 15055309.7 11194718.52 11599897.78 11106963.47 17321151.49 17204220.84 7842035.761 11150946.03 13580848.86 + C35H75N5OP2S unknown 675.51918 1.438 6991612.919 7691281.097 8201653.232 8435937.947 85023.67662 5491134.588 9227291.207 1280054.603 6661448.683 1453068.287 2211185.077 4977254.059 2368828.794 1271288.763 789471.5939 1402454.335 20450955.73 2879564.76 537295.4519 467471.2718 273562.5497 746791.0631 2465667.828 926652.819 709186.8756 1394243.05 1003411.686 + C4H6ClOPS2 unknown 199.92902 1.297 2939750.334 3238049.21 3107996.459 3392519.07 4606142.815 3699241.418 5071152.546 9255880.048 4088124.853 8575164.362 7270799.518 3550595.798 6401197.595 11983725.06 17932075.6 9578451.603 20424585.78 1281665.017 7217987.533 8396797.524 9772234.738 8251732.707 3871243.543 7400897.733 10981014.4 13460872.35 10978590.42 + C15H9BrO4 unknown 331.96867 12.562 1873815.467 1877920.783 1867410.024 2084138.767 138661.921 195842.494 1400500.419 209745.6902 216746.3628 261977.6269 318234.7261 233296.6021 739284.6082 201402.4908 228939.0294 196479.6142 260778.5682 20342065.98 2518348.446 669701.1585 1652011.068 199275.9373 804503.5223 841843.7703 449402.4649 1696539.341 1125268.341 + C7H20ClN4O2PS3 unknown 354.01752 1.809 9829811.62 11259646.6 10501183.06 10396888.16 124449.2288 20332947.22 16575938.58 8229802.146 18659448.96 16963368.71 17612107.56 20229890.71 13213518.69 11613170.2 9371713.854 8504127.37 432488.5628 451256.8821 273577.2738 268340.6826 248457.0628 317293.4322 359284.851 406245.5257 275835.9432 366725.3481 331206.3436 + C2H3Cl4N2P3 unknown 287.82675 1.488 8326752.888 9910072.773 11277690.58 8918610.513 215041.146 20298210.23 5028259.979 12130861.34 12180155.62 15529578.85 13598733.67 7910237.581 17819556.32 12288955.01 10562448.43 14994575.15 511711.9625 612421.0977 351441.1298 284716.5383 281745.6727 356637.6921 484355.5323 481434.2464 323488.4809 459102.3804 410492.5713 + C4H12BrClN8OS unknown 333.97317 1.463 6909070.823 8049395.617 7600149.863 8879300.631 185174.2085 3660178.174 3887002.309 3180013.039 3633655.163 2389202.383 2069632.327 716387.3276 2801659.018 4610868.714 4273617.971 3366438.051 1590129.435 19991665.9 7865233.587 5403466.099 5944151.166 8125167.146 13673476.26 14621820.52 7827721.108 10783101.07 11536560.2 +CHEBI:189144 C10H3N5O2 C1=CC2=C(C=C1[N+](=O)[O-])N=C(C(=N2)C#N)C#N InChI=1S/C10H3N5O2/c11-4-9-10(5-12)14-8-3-6(15(16)17)1-2-7(8)13-9/h1-3H 2,3-Dicyano-6-nitroquinoxaline 225.0281 15.914 18676243.65 17766913.22 20469129.21 16814755.01 8007629.326 17207177.09 12389031.43 19719816.67 17979844.77 13588058.85 13534237.22 17395500.93 16369697.49 16898256.41 14265899.29 16167061.26 19979151.94 16923039.28 16073241.85 18572163.75 19044507.84 18514763.78 17547642.26 19618340.71 15198205.17 16276030.89 11230478.1 + unknown 95.01045 16.206 9055785.021 10029929.76 13082774.01 10866279.99 11838249.99 17110275.09 11735413.49 11951889.26 5854508.652 14238838.43 11844075.8 9995477.266 12984202.29 9370266.124 15702403.11 11362542.67 15590595.4 13258314.9 12243582.32 12897250.82 15808338.42 19857417.87 11533377.91 13232036.47 11095863.49 12090458.08 14928001.37 + unknown 111.00536 16.416 16727289.27 19934776.76 19261641.19 20722949.3 21198075.86 20160935.66 19927946.73 19696297.8 20610865.39 16809908.47 19811634.21 21292073.12 19568294.98 19188133.26 20219691.13 19959751.62 19366016.48 19182030.35 17262651.73 19013154.94 21498781.7 20368083.97 19056018.9 23564586.45 18306411.69 18069412.2 17668206.77 +CHEBI:33045 CrF6 F[Cr-3](F)(F)(F)(F)F InChI=1S/Cr.6FH/h;6*1H/q+3;;;;;;/p-6 Hexafluorochromate(3-) 165.9334 16.141 9619862.609 15621115.2 9840451.346 11263848.26 11952006.92 14711606.64 19334523.19 17043053.35 17324981.15 18510848.36 15419503.1 12367100.98 12200156.35 18588120.93 13116975.38 17502642.36 13436353.04 18230588.5 13574866.63 12662616.75 10551537.37 15027890.47 18165060.35 8754523.387 17677713.55 13522460.94 16666805.72 + C3H5N2O7P3S2 unknown 337.87552 1.743 1574437.95 2074052.5 2265509.377 1768883.469 86925.62595 3253114.292 19275674.5 6807879.876 1279718.854 2905454.224 3844065.67 1779593.603 2411378.883 6164425.91 8560175.785 5235427.463 264990.4574 283002.2132 162517.4186 151706.6393 142120.7475 177663.6021 236705.637 239639.238 171058.8018 209122.4177 215990.6929 + C3H6O6 unknown 138.01636 14.922 4114184.743 5282588.716 5506774.786 6157299.595 4408322.671 5029579.909 3337107.725 7994477.392 6725669.557 4372618.002 2894256.776 19257347.66 4783077.278 2908318.024 3744074.08 3921243.205 5063527.372 5385669.97 3510616.039 4651175.083 5218850.189 1994580.023 5069695.733 2856786.212 1752517.755 11507022.92 1051201.464 + C5H2N4O7P2S unknown 323.91173 1.373 389168.0196 553699.3448 379163.0932 495932.5914 684606.4269 4231636.735 19229559.73 1302125.095 1382980.45 677471.413 1161760.527 5214343.662 723075.6043 668880.897 643039.4161 1116504.153 289324.2657 282499.9484 334282.7672 398508.3321 290210.1063 181680.1043 209056.0161 213598.9805 215435.4989 158195.7758 173410.9365 + C5H7N2O17P3 unknown 459.89613 1.382 2721128.473 2637564.754 2781223.196 2681821.656 31496.47623 19185784.8 7008976.187 12563440.38 23192304.56 18413824.35 18258921.5 23480533.66 21076280.88 10227725.76 7214646.434 13629037.85 128222.29 163749.6649 96495.13889 103163.1417 93631.14845 104088.9059 134054.3848 127957.0747 102837.997 103427.4971 110074.1691 +CHEBI:39055 C6H7NO6 OC(=O)CN(CC([O-])=O)CC([O-])=O InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2 [(Carboxylatomethyl)(carboxymethyl)amino]acetate 189.02763 16.328 16130020.41 16575860.92 16329833.97 16053668.24 17755859.1 19142670.97 15798482.7 16214050.9 18263956.04 16151059.24 17887754.11 16010999.44 16732383.45 13403367.67 17523626.34 15941988.93 16786937.75 17260239.19 18256588.18 17460216.48 18099256.35 16411306.9 17090664.44 17176168.02 15865540.83 16571957.23 12486560.07 + unknown 153.01607 16.148 11551460.35 15610627.76 14370005.48 15686188.95 16180075.05 12872579.21 12320263.16 12595873.19 13353246.98 16756168.48 14317750.14 19904898.6 15479607.22 17857609.04 11665460.15 18232537.25 15273594.7 13614244.34 13007219.06 11913525.27 16314881.61 19958251.3 13940048.75 19115409.9 14306338.46 15884763.78 17794597.56 + C4H2Br2Cl4O3P2 unknown 457.66038 1.459 14739642.06 17273098.73 16684699.98 17941780.39 120488.1015 13229100.24 11731030.78 3300051.983 12425650.69 4897617.434 4017718.435 11032364.66 7603246.534 3051758.439 2229731.069 4028317.793 9039710.116 13982746.85 4179504.488 2441164.4 3321446.449 5067952.176 11990809.19 13327794.82 4397443.406 10143595.13 7875533.696 +CHEBI:189146 C14H14O3S COC1=C(C=C(C=C1)C=O)CSCC2=CC=CO2 InChI=1S/C14H14O3S/c1-16-14-5-4-11(8-15)7-12(14)9-18-10-13-3-2-6-17-13/h2-8H,9-10H2,1H3 3-{[(2-Furylmethyl)sulfanyl]methyl}-4-methoxybenzaldehyde 262.06652 10.486 722920.1273 735927.234 653174.1747 630553.3636 46760.92804 48567.53666 53828.6089 43858.02807 76951.75404 5261832.876 4357375.877 18765723.11 79412.79584 722639.9181 1464887.176 288985.2763 56551.4743 45533.96974 44518.50513 42751.08345 44310.42875 54831.57216 56506.84517 47662.82207 73025.23753 77261.85024 46516.013 + C8H17ClNO4PS2 unknown 321.00273 1.495 2638453.414 2634935.439 2637057.944 2754320.011 240403.9205 831764.5294 742310.3886 665768.922 799246.0354 738698.9658 690217.0428 930055.6675 773972.5979 632291.4974 553940.1435 686905.7351 1074047.173 18711732.82 3725476.432 2808981.714 2715089.353 4857399.997 11088915.24 10011020.25 4555022.174 5934506.838 6146318.921 +CHEBI:189148 C2H3N6O C1(=NON=C1N=[N+]=N)N InChI=1S/C2H3N6O/c3-1-2(5-8-4)7-9-6-1/h4H,(H2,3,6)/q+1 1-(4-Amino-1,2,5-oxadiazol-3-yl)-1,2-triazadien-2-ium 127.03665 15.614 10818255.23 11504631.94 12465105.91 13978782.3 10594678.48 10672326.05 4044425.955 8569402.499 11933685.26 11930363.69 10379359.89 7479117.928 6171194.844 7427027.221 14647731 17599754.25 13963619.05 12374796.86 16438055.63 19295395.97 10620888.43 1129632.749 16549298.86 2335365.734 6245971.935 12412897.25 959008.4763 + C6H17N4OP unknown 192.11401 12.481 14759193.21 15213853.23 16508344.24 15621128.08 18285716.51 14942383.79 15541771.16 15523457.9 15796780.61 15091051.33 12871634.53 12788135.48 7796476.315 15160906 15222638.91 15075845.94 14640476.14 15211522.42 15387593.97 14630337.74 15651421.26 13402604.82 14816732.77 12198981.47 11015949.73 15145226.92 14461222.6 + unknown 98.01016 15.605 11845966.49 12482119.73 13224413.09 13464234.96 9162352.426 10458924.56 16145884.12 10359299.87 11108354.01 12408806.39 9709929.97 7400790.99 5043581.82 6359125.931 11695932.68 17141308.82 14092777.65 11635904.86 18442869.67 14992403.83 15506347.35 3392673.772 13299062.09 3381443.936 6632653.859 12331354.1 1364853.463 + C11H15N10O8P3S unknown 540.00142 13.545 984925.1819 1289746.937 980157.0115 1363985.06 386827.7329 503846.2547 367593.4741 292508.6449 293214.752 6643388.343 6567458.955 18381517.66 1611561.15 482023.6804 295696.0473 442941.4804 488510.3899 414720.3548 309469.358 298250.6407 414951.5834 717790.801 286644.9414 571865.7555 888075.6578 309905.7209 453492.0103 + CH3Cl4O16P3S2 unknown 567.68402 1.485 2916459.959 3655078.09 3054740.114 2617129.895 173790.4768 18303719.48 10601378.15 6201889.515 8711346.143 6640731.653 5228531.16 11197609.52 15542217.41 4634087.318 4206291.311 8261485.257 408173.4613 494942.2776 284025.2791 230100.2569 227699.2832 288225.0012 391443.1283 352980.2698 261434.6993 341423.2461 331749.0677 + C5H10ClO5P unknown 215.99463 1.579 1506247.717 3492884.318 2815045.157 3485979.446 186742.5496 650117.4193 825768.3281 572797.5165 755283.7181 725037.3222 756209.4218 972797.5955 637064.4652 676220.6044 619746.917 886662.4898 18257677.81 627413.1451 321644.3531 327662.5548 325306.137 388279.9754 517034.5194 458166.7903 406075.9079 449088.7178 622936.6784 + C7H2Cl3OP3S3 unknown 395.75437 1.443 14279906.96 17026098.27 17443043.4 16887292.54 136390.0407 23136658.85 24398771.7 8743137.809 23936737.18 12910802.06 9835526.345 26858029.53 16201779.1 6187836.61 4146451.437 7506844.528 21870157.14 8943142.05 3701464.817 1138168.782 1299757.855 2825808.184 5902185.986 5966458.488 2892566.097 4257947.511 4262584.282 + C20H6NO17P unknown 562.93803 1.691 4022026.112 4845766.845 4405672.569 4577781.031 89101.08123 6463834.931 2968008.538 9171879.429 5618590.029 16260187.91 10553400.76 13294898.4 18154426.76 7159220.866 2426399.352 14365144.1 307228.6922 330702.5493 167141.9973 151009.0033 158557.8107 179635.3239 255179.0279 247897.6135 176205.775 234799.0863 240172.7624 + C10H5N2OP unknown 200.01336 6.233 523676.0491 466032.4011 524174.6015 459328.6825 39776.08667 61437.09679 64021.78441 63927.13178 70211.39361 4936455.541 3700490.53 17921000.38 117698.3264 138210.087 200919.6285 72956.37123 79670.37566 64187.83803 69933.13344 42549.3727 88216.98029 51829.44622 62447.28539 40398.51693 66257.45702 43242.90583 41227.17379 + unknown 183.99971 15.703 15485178.24 14553265.46 13048112.97 14126316.86 17858542.78 15961058.41 16775772.17 13289326.3 19707410.5 17918637.6 16615080.86 16467351.13 13048805.61 17853875.87 16443011.51 16188357.71 13267021.48 16733598.37 13315645.35 14933170.19 13036173.63 8493640.329 15679737.66 15509887.9 17363267.64 16055699.75 15843305.78 + C7H11ClN3O18PS unknown 522.91927 1.687 4373220.4 5899777.867 4370396.458 3830867.843 224903.9983 17999355.36 7949472.034 8154016.647 17629562.56 10921479.26 6505048.42 12468883.64 17745085.68 7823411.227 5307696.495 8150545.08 935090.0246 868349.5622 461421.0696 411779.9355 461167.1101 558439.0121 663550.856 746286.6104 523565.5516 692827.3922 598252.4385 + unknown 397.84993 1.609 3031760.232 3456630.916 3089382.569 3941285.082 373372.737 15443759.2 6866824.106 14154554.52 17670446.4 15204866.97 14929444.83 13659903.73 19647778.73 12180070.2 8306242.993 13974005.73 1098291.448 1129006.682 549055.4862 559328.717 555306.249 662804.2702 882941.8516 854884.534 693182.4014 766606.4148 731162.8692 +CHEBI:189151 C36H43N3O2 CC(C1=CC=CC=C1)N(CC2=CC=CC=C2)C(C3=CC=CC=C3N(CC=C)CC=C)C(CC#N)C(=O)OC(C)(C)C InChI=1S/C36H43N3O2/c1-7-25-38(26-8-2)33-22-16-15-21-31(33)34(32(23-24-37)35(40)41-36(4,5)6)39(27-29-17-11-9-12-18-29)28(3)30-19-13-10-14-20-30/h7-22,28,32,34H,1-2,23,25-27H2,3-6H3/t28-,32-,34-/m1/s1 2-Methyl-2-propanyl (2R,3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-2-(cyanomethyl)-3-[2-(diallylamino)phenyl]propanoate 549.33467 12.261 651474.2763 1323137.035 688487.9429 876444.3736 262330.191 678558.1531 715845.2319 671277.1507 1808426.255 685913.9414 653416.5347 693817.6128 1200959.606 624489.7432 2599638.814 905213.1345 1800275.876 695009.3955 1513585.795 801857.6265 1308345.688 570237.7999 731381.0189 17591202.25 729217.9741 3475185.082 734769.5144 +CHEBI:189153 C3H2Cl2O3 C1(C(OC(=O)O1)Cl)Cl InChI=1S/C3H2Cl2O3/c4-1-2(5)8-3(6)7-1/h1-2H 4,5-Dichloro-1,3-dioxolan-2-one 155.93879 1.287 2369224.472 2259704.252 2563156.638 2506302.51 3817652.737 3397190.996 4350911.08 7623135.17 3524877.827 7500868.99 7105259.089 3024863.001 5048631.988 9775800.859 12602412.23 8497063.087 17582703.45 819193.0293 7811728.09 7063244.139 9115476.402 9290829.566 5768541.023 9961424.641 8831612.802 12058119.31 9485539.305 + C3HN8O15P3 unknown 481.87756 1.38 1993715.306 2312446.235 2130331.962 1988999.342 63895.30795 14674921.13 6210360.363 9860371.292 17579397.57 13608187.87 14294340.96 17686741.07 16489494.06 8268755.642 5500730.489 11136505.06 260118.0731 332190.6613 200890.4761 209281.8467 192827.3454 211159.8976 271949.3488 259580.0442 208622.2421 209818.131 223301.8984 + C45H66N4O9 unknown 806.48188 15.577 4962141.157 4176068.257 5085861.564 5718134.779 362668.6797 173912.0982 168934.4046 183720.9427 160778.4807 166674.1152 279446.6657 275112.5326 314983.1501 231550.6434 163484.8192 157923.7146 10185858.25 17274676.19 17524950.45 14424927.44 12499644.61 3520732.257 16312306.78 824025.0191 5366925.112 10710248.08 8045531.165 + CHBrCl2O2S unknown 225.82581 1.454 9865905.018 10739915.83 8859200.861 8365446.887 173076.406 7635861.884 6822215.474 3946163.582 8533160.31 6424988.418 5516034.677 11481905.37 5427963.307 3652700.253 3704228.683 4674043.874 2981134.65 17258983.28 6454180.303 4997885.076 6720989.856 6190595.484 9983268.541 15314572.41 6874876.715 6684612.395 8282656.724 + unknown 575.5744 1.454 12427327.07 13602566.19 15641861.61 12045970.68 112102.2794 8479929.04 5290485.898 2285417.411 8712148.187 4333360.421 2176966.318 10414973.05 5273908.832 1804310.893 1446289.322 2237143.833 7503687.383 9168862.57 2564921.557 1357781.224 2293518.346 3336698.865 9356493.944 4627911.49 3881378.658 6960926.202 6469718.219 +CHEBI:138402 C8H14O4S2 C(CCCSSCCCC(O)=O)(O)=O InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12) MFCD00004406 238.03335 15.698 8996413.124 9460027.788 12423112.7 10942974.75 7403230.241 10127643.72 11581431.64 8942883.168 2327222.772 9262077.266 17202762.47 11327409.52 6670363.801 13530941.94 11292302.8 16999261.57 9564788.645 12002227.46 9036565.847 11623289.21 9666832.152 3558443.145 10771680.45 6021979.361 8363311.612 9066383.672 2894836.889 + C10HN8O12P3S unknown 549.86465 1.384 4802456.953 5065207.687 5146807.985 4706736.222 4391774.67 12661911.31 4300803.804 8922935.895 17077726.43 12049113.54 11642223.31 14692869.42 14770069.56 8320402.412 5811780.059 8997736.294 1197973.019 326521.5096 9793970.31 10528426.47 16147784.41 9835069.416 2445011.36 3932791.715 10109465.63 7433017.646 8600301.596 + CH2ClN2PS2 unknown 171.90825 1.545 8725366.401 13018531.49 12570451.33 12775447.08 373408.9072 21914925.09 15250765.8 12320538 16962179.19 20683110.69 16361478.63 16989349.38 11349948.9 17034724.81 20800628.7 21724609.89 888563.925 962048.3397 477813.8295 456244.5268 465603.5925 552733.6633 730646.23 758418.8687 561722.6396 620216.7978 685269.0217 + C5H2N6O12S2 unknown 401.91649 1.385 9061610.303 9004317.718 8893940.715 10092792.21 11441746.87 4115140.065 5101493.778 11214368.12 4407680.36 7489436.915 8454011.147 3864428.745 5475951.283 13588875.1 16906486.3 11245808.07 4108986.864 306833.2825 10915134.67 12529758.45 16988470.64 9545179.99 1251633.068 2000961.402 10473666.58 6354555.755 6212251.706 + C34H56O17 unknown 736.3518 10.984 4018742.388 3986699.584 3500813.242 4315906.774 45359.66845 42092.23196 43049.15847 43612.36741 42028.23887 37646.67488 40673.30934 56091.59635 52609.54719 42616.75517 40567.19576 38952.7347 3295036.978 16857831.82 6497319.287 3860601.665 3590836.561 4187238.633 10875216.46 11708337.39 4073172.309 7488959.457 7855009.837 + C6H4N8O17P2 unknown 521.91682 15.957 10388233.34 12069386.28 13599390.76 11943158.08 12115627.93 13266373.09 15854204.98 16850387.54 16586750.85 16536411.27 14901992.69 12132066.03 10661533.19 13309534.57 14115773.46 15935424.3 13440266.78 16338266.99 17991520.85 15498490.96 16582910.49 16469092.76 11016039.74 6488094.129 14141669.17 17789995.54 15059069.32 + C15H31N3O5 unknown 333.22661 9.243 2356676.936 2284733.177 2653371.336 2582295.929 39126.15351 1154440.252 1257212.822 2040317.263 1886385.419 2296077.377 2534394.466 1388911.879 1727990.693 3072163.896 2995551.424 2277557.348 16718530.25 701340.7123 766929.2461 1005262.786 1357113.761 846260.808 843462.7341 1696578.486 1420570.84 1182985.103 1150109.902 + CHCl3O6 unknown 213.88391 1.707 1444286.188 2108022.809 1897085.647 1515286.915 114647.7784 3248461.48 16631862.32 3453294.849 1714837.041 2160325.682 3046358.788 2592718.72 3010284.419 3405083.531 4012289.674 3004662.394 869829.5629 2119953.264 239409.5754 306602.2551 204018.857 231139.6284 328342.914 818351.6147 384458.052 736308.7739 309034.1135 +CHEBI:189155 C8Br4O3 C12=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OC2=O InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11 TI3350000 459.6577 1.449 13364836.25 15646970.91 9559496.207 15762970.97 126165.4484 11615425.61 10291873.86 3125922.469 10514583.55 4612490.025 3819339.734 9375993.389 5874688.623 2901559.913 1888079.219 3614037.113 8271731.628 13933494.14 3697538.234 2312996.377 2973648.392 4680965.956 10597469.9 11094550.23 4169406.429 8498575.733 8127969.839 + C6H6N2OP2 unknown 183.99478 8.944 21610912.53 24129948.41 21510592.14 22077704.83 26308238.01 25912337.18 16231273.85 24460237.08 20879177.47 22860242.81 21632916.21 19826948.79 21079838.89 22497442.71 18528974.66 20362893.54 22982348.43 21219269.85 16487511.07 23076330.47 21114924.46 20726018.57 23112392.81 15547364.43 21007677.34 23524215.63 16364253.03 + unknown 713.84573 1.341 9949481.621 12579904.1 13058707.29 9336139.753 42628.44437 2373775.389 505810.0368 1523313.847 817580.727 485179.7764 2183857.737 2086666.546 595066.9688 1533279.568 117481.7793 1979185.621 7383136.197 223944.3619 16476130.99 13484416.71 10636599.92 14491413.87 12029966.54 13212682.04 13239133 13255945.61 17646395.8 +CHEBI:189157 C5H5N3O2S C1=NC(=S)NC(=C1C(=O)O)N InChI=1S/C5H5N3O2S/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11) 4-amino-2-sulfanylpyrimidine-5-carboxylic acid 171.01033 6.893 894430.1882 814225.681 840476.4458 836327.1278 43862.98197 62610.75866 58391.00379 59091.6649 57100.67852 5905779.742 4256591.409 16336879.97 60877.52251 962350.2937 1933240.932 318098.2154 43404.99299 42133.96294 44076.34058 43125.97853 42240.2041 120328.4737 40990.0437 40842.13773 41397.86096 40166.879 38694.00524 +CHEBI:181883 C15H24O3 OC1(C2C(CCC(C2)C(C(O)=O)=C)(CCC1)C)C InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17) 2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid 234.16153 13.556 9057180.638 9122371.66 9254215.808 9556447.374 16279329.78 7773049.127 13466067.77 8787002.572 9949441.219 9082389.663 8705742.106 6373306.484 5126073.756 9281537.654 8830164.911 9092280.478 11508584.36 12125269.39 10478522.32 10179407.99 9512195.754 7161171.539 9179534.355 11487726.02 6007923.183 10317496.94 8091006.835 + C2H2BrCl4N2O11P3S5 unknown 701.5408 1.463 5706106.912 5783409.529 5465784.742 7938285.146 128798.6277 12878718.76 16263040.69 3578796.968 14889222.66 5947834.295 4137289.775 9859465.884 11334920.66 2368738.963 1145937.062 3423126.233 279195.5979 384093.6405 210495.2289 170530.6176 168751.2213 213607.7035 323274.8017 288354.4449 188781.4587 274978.8015 245864.0166 + unknown 165.01619 15.698 8480779.484 11524769.23 13518694.77 12558458.01 8189875.388 9912391.262 16068654.95 17200100.21 13457594.09 15315421.82 11123614.53 11101282.77 5541070.143 12671083.48 16126672.85 13826792.94 14920003.43 10683601.07 15836087.52 13210049.64 15143264.49 1843758.556 13081355.11 1948980.842 8653485.949 14473587.34 3386824.812 + C3HBrCl3N2OP3S5 unknown 517.61593 1.454 11797613.72 14430955.69 15375160.33 15290611.09 117852.2065 9893391.111 10150826.81 2190710.514 8677733.426 4294411.385 2764912.89 8547096.199 5842749.476 2229415.802 1711835.033 2962612.934 6165557.588 8128977.932 2458410.393 1565034.618 2632898.638 2987502.353 9926273.079 10386683.01 3234386.332 5209416.837 6291820.497 + C4H3Br2Cl2PS unknown 341.74355 1.454 13307231.78 8535454.811 13005263.18 16099342.93 147788.5141 11616651.31 9645071.043 4330155.264 10113313.13 6023297.36 5400040.525 10098671.04 7233412.391 3606857.425 3193702.247 4446908.872 5826867.749 15421817.62 5344941.189 3873027.23 6139781.829 6235054.738 13840624.81 15508221.52 7051186.325 10665040.54 11182641.66 +CHEBI:189133 C8H8O7 COC(=O)C1=C(C(=C(O1)C(=O)OC)O)O InChI=1S/C8H8O7/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3 MFCD00182431 216.02762 16.145 9446781.521 11071359.43 10826892.81 10429091.05 14959690.88 9259672.446 7993872.437 8323713.1 8478437.487 8917733.948 9365768.014 7601324.564 11086434.9 11351138.08 9136111.395 8491207.739 9361888.889 12734643.27 12200125.31 12596868.22 8469725.796 12865453.64 8830658.989 15358619.37 15954547.91 12944171.4 9573334.493 + C4H2ClN4O5P3 unknown 313.89284 1.4 2110439.368 2342537.5 2147565.539 2283840.59 35008.93952 12147626.73 9083656.872 7271426.605 14295395.94 9843135.318 8808341.269 15933150.74 12425268.15 5556983.488 4349109.532 7453446.856 149755.6655 199847.0292 100339.182 107475.5203 86361.86718 105422.5679 121661.2594 124214.608 93712.87448 107750.9261 105709.9412 + C25H42O9 NP-015723 532.28758 12.482 6317666.159 5869172.292 4830135.766 5711304.491 3426621.037 867716.101 1129254.96 772266.9023 1137954.979 241940.8129 280044.4686 844128.7796 698865.2711 512910.749 755421.827 594622.6716 9056138.913 10153185.12 15235528.84 13374569.54 8058198.256 9728541.535 15853129.79 11760037.72 5991640.993 8745229.295 13521836.5 + unknown 443.68356 1.432 44032870.91 51183358.17 49707575.35 50931293.62 67257.50962 38973286.64 47294187.25 14403885.48 41465640.8 20978235.02 16336970.23 34133080.03 27338876.32 10502028.65 6715742.229 14371125.38 90349562.46 40980712.37 7664411.948 5620797.722 2593787.104 4771311.52 28305069.44 26422265.98 8371311.439 14037822.49 15794239.93 + C17H20O3S unknown 304.11372 15.969 385725.8292 319208.4518 380356.4864 279638.7797 504736.6426 322122.0157 205664.6961 221283.8596 219499.8752 4097678.717 3757833.564 15737091.92 460715.7127 346018.7619 726313.5125 235549.8691 292620.5513 238727.449 226300.4331 326802.2092 262898.3272 251903.2451 345548.2861 772946.3012 318477.6199 226839.9943 244514.9791 + C5H2Cl3O3P3S3 unknown 403.7435 1.482 7487203.531 8802685.658 8585493.824 9660433.394 219805.5375 15680342.87 9713585.479 8597745.653 14686555.55 8490478.643 10522562.08 15293904.87 12329533.17 7829334.54 6534700.583 8382969.829 516246.8549 655487.6446 359227.5613 291024.6384 287987.9511 364539.2572 551695.2533 492100.7691 330655.6013 469274.1246 419587.3301 + CH2Cl3O12P3S5 unknown 563.64183 1.464 7793581.998 9154598.254 7711300.511 5810137.546 130702.5016 14099122.67 15598748.2 5456801.92 20950232.97 4799043.143 7727180.216 9539340.019 15392768.27 4115379.724 2981722.367 5856410.234 2037438.957 389771.231 213606.7246 173051.3649 171245.666 216765.2071 328053.381 292616.839 191571.986 279043.4796 249498.3262 + unknown 645.58041 1.464 6764922.597 5886066.965 7139144.738 6804263.024 134399.2266 14681998.85 15570328.29 3907130.026 15543458.7 6224282.724 5132656.111 11818690.75 10361608.56 3690109.821 1806072.177 3203391.939 291335.9644 400795.3279 219648.2716 177945.8642 176089.0937 222896.0871 337331.8807 300893.069 196990.3134 286935.8075 256555.0135 + unknown 639.84077 1.322 7792025.085 8944021.677 10007480.16 6618784.189 52191.90942 768396.8334 305618.4453 158078.1546 508197.3622 268103.9766 209289.2198 616412.1463 354303.5489 133011.4267 29371.02586 126394.2896 4240412.351 7186845.755 14035664.02 12372400.18 12010668.34 15508320.99 33180147.79 29590015.61 15506469.8 19446789.21 25143515.56 +CHEBI:30887 C6H8O7 OC(C(CC(O)=O)C(O)=O)C(O)=O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) isocitric acid 192.02747 16 12506742.72 13744784.64 9103154.936 11385251.14 12060439.59 17487547.95 8692282.789 8075770.68 4760291.447 10796934.76 11758106.52 3664442.451 15456589.4 8584436.918 9722799.394 11148502.81 11760139.78 11735573.58 4411815.825 8681116.684 10464488.5 14629154 5954578.084 15413513.04 17111622.9 8100437.7 11167967.68 +CHEBI:189159 C4H2N3O4 C1=C(NC(=N1)C(=O)[O-])[N+](=O)[O-] InChI=1S/C4H3N3O4/c8-4(9)3-5-1-2(6-3)7(10)11/h1H,(H,5,6)(H,8,9)/p-1 4-nitroimidazolate 156.00457 15.707 11127559.04 10900589.56 12628619.57 11616847.33 13826027.29 12596874.43 14396893.85 14054326.19 14626678.08 12982304.79 14391211.85 10438028.03 9293339.717 15478552.78 14609535.06 12997614.55 11442028.24 20635874.1 14232287.74 15279692.06 12443344.8 4842263.621 12987042.52 7332371.518 9783382.371 11559621.9 9413144.965 + C21H44OS2 unknown 376.28264 12.217 15252047.88 13215398.52 13621736.68 12996106.21 12655852.89 6484407.524 10833869.78 8931720.904 7029033.16 5095559.292 6633089.368 7672778.488 4551141.132 4705359.216 5161476.362 5878313.916 13851321.39 6760231.074 10690849.9 9849490.773 8076168.732 688515.0888 5411257.24 7265989.49 5974553.885 9639766.937 826262.3315 + unknown 165.01619 16.348 8780909.488 11252183.71 10078900.37 9955298.743 8674570.383 9147384.371 10181233.9 10556349.71 12095942.54 11524992.08 10405790.09 12924462.91 10010271.49 10617931.99 9623104.277 8135523.18 9615384.729 11875574.33 10804804.8 9520893.451 11834168.97 15066861.43 10663818.14 11988543.52 9768999.15 10005250.64 10942015.84 + unknown 107.01039 16.438 14543299.48 11218756.53 13586794.74 11403185.15 11424524.13 12231065.65 10829879.23 13022211.32 13902695.75 12748453.94 10804148.29 11904349.32 11531899.48 10954387.28 10789645.02 9555266.785 12457958.6 12777509.73 10977994.78 12959182.39 10819262.48 11929128.95 13295497.82 10011625.49 9796516.84 10115993.45 9567101.554 + unknown 455.70944 1.434 9649971.16 10739504.38 11380716.95 13219138.77 115677.4052 14959113.35 17297589.42 4162630.421 18711670.87 6321726.957 5319301.569 16538998.93 10678191.64 4041401.69 2595419.007 4096098.75 16362598.06 6256964.789 1230194.535 1414482.155 764013.0178 1381461.494 4060764.228 3286892.955 1585624.4 2434450.935 3141119.699 + C6HCl2N2O3PS unknown 281.88156 1.511 8837394.665 12018450.91 10918798.67 10936746.66 258985.633 14959102.42 13184062.21 15803890.23 14395745.12 20235888.88 13907064.63 22749972.74 8801152.114 12522672.82 10509038.07 15891799.9 616282.2742 737571.7093 331397.8716 342899.4603 339321.4868 383360.1044 583335.4521 526017.4221 389594.5988 508794.9417 475282.801 + C3H9BrN7O13P unknown 460.91889 1.649 8939504.49 8093499.034 8172643.278 8901763.615 274701.381 14917468.73 12198934.35 7329913.596 14555929.93 9528507.152 10231637.1 11285188.19 12785453.65 6576194.506 4065656.065 7801247.085 1081461.29 1037097.072 578443.5332 589266.6358 568896.6161 672503.068 809900.6405 823964.7749 626650.8097 776401.989 728346.3016 + C5H2N2O3S5 unknown 297.86687 1.696 938786.9919 1416513.899 1372592.681 1348713.435 110360.7293 4870774.219 14868895.86 3982947.576 3272511.353 2767823.988 3358860.803 4818033.835 2972802.458 2907038.361 2411088.616 2866394.827 390497.985 409608.6605 207022.3219 187039.972 208916.548 222496.5745 316065.1166 317658.1182 218248.7303 315312.7682 297478.3343 +CHEBI:189161 C4N4O2 C(#N)C1=NO[N+](=C1C#N)[O-] InChI=1S/C4N4O2/c5-1-3-4(2-6)8(9)10-7-3 3,4-Dicyanofuroxan 136.00254 14.242 12931363.48 9770445.409 8628196.507 14867225.97 11814704.69 4450258.471 8354767.841 4232363.103 3759863.371 3240729.217 3327495.268 4437670.069 3480561.176 2155888.404 3966614.433 3187327.445 11733373.86 10511843.81 11324932.72 6414341.696 10269699.51 4455242.765 9096639.655 10508558.64 8950663.167 8355666.988 3604606.827 + C7H8NPS unknown 169.01114 16.229 8251379.466 12592797.89 7278855.054 8013042.877 11102778.63 9765463.225 9531064.216 14437016.32 9919744.452 14025328.3 10645971.08 14158666.7 10175165.19 12555822.82 9284850.213 12710254.5 9600684.491 9942022.129 8894080.02 8349022.191 10796501.43 11616216.4 9037843.803 13129392.1 7802004.546 4446826.111 13691294.57 + C30H55N2O5P3S5 unknown 776.193 1.557 6613640.469 7090680.563 4956715.541 8787730.566 183312.9419 6869578.052 6903588.245 14434904.54 5637815.078 8372253.71 10532815.44 3891890.899 9419985.944 11716812.39 13926015.02 12031495.44 539222.649 554302.7538 269567.021 274610.8176 272635.9267 325413.6915 433321.6293 419718.3761 340328.2903 376376.9103 358975.3703 + C6HCl2N2O3PS unknown 281.88162 1.453 8837394.665 12018450.91 10918798.67 10936746.66 199001.1186 14338627.63 13184062.21 15803890.23 14395745.12 22684237.53 13907064.63 22749972.74 8801152.114 12480712.01 10509038.07 16508855.08 431372.8901 596676.072 325226.9589 263479.3883 260730.1211 330035.9071 499477.7373 446169.4415 291677.9636 424857.7026 379873.7237 + C10H8NPS unknown 205.01137 14.267 2456255.446 2430680.59 2924966.767 4266671.445 3867302.6 1476548.768 1699854.678 2964154.462 439882.838 2792719.445 14054415.13 3951891.908 1011427.87 14521883.28 2016470.714 1316303.085 3353889.999 1987118.179 3085258.587 2040349.58 3117331.757 2633973.848 2851792.848 14309860.39 1409855.406 3335767.458 2314219.12 +CHEBI:189163 C16H13NO4 CC1=CC2=C(C=N1)C(=O)C3=C(C(=C(C=C3C2=O)OC)C)O InChI=1S/C16H13NO4/c1-7-4-9-11(6-17-7)16(20)13-10(15(9)19)5-12(21-3)8(2)14(13)18/h4-6,18H,1-3H3 5-Deoxy-7-methylbostrycoidin 283.08452 8.691 1957393.2 2370856.379 2185316.38 2420821.885 41034.13188 138658.9887 150378.7174 403307.4951 57448.59113 89448.37177 296891.866 64276.15218 89318.00358 175844.3588 765724.0612 1533768.533 10695802.71 14246829.27 2460064.049 2659082.123 1836425.446 920496.2623 892998.7097 5697822.477 1635320.249 1507856.39 2741947.042 + unknown 101.96655 16.18 9498715.15 13114026.61 12448452.6 12288457.51 13381655.36 13171038.3 14732442.87 19854146.69 13832653.11 13758662.56 14217735.78 16838093.37 13435439.69 13069283.38 13111216.49 14047915.05 12283051.13 13811550.77 12931934.99 11121862.01 13981862.49 13031298.64 13237749.61 13257660.57 12832169.1 13234138.36 13707652.91 + C26H9Cl3O3 unknown 473.96284 1.678 2841943.894 3612577.406 3725084.938 3409476.845 116247.1415 10923151.7 3035826.747 9915720.337 9787468.788 13988602.53 14175197.27 5609704.748 12529980.41 13407810.62 9376290.165 13330515.8 436241.8807 467283.6352 240306.3646 199693.5488 271365.5506 249503.4933 358692.8076 338482.7035 232824.9345 326359.8332 308532.3415 +CHEBI:30816 C8H8O4 COc1cc(ccc1O)C(O)=O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) Vanillic acid 168.04107 6.136 4415367.501 3636082.276 4333230.728 4860634.974 576463.8348 8543067.945 7150434.668 11717173.77 10841563.03 7619121.177 7039379.029 14158572.16 11017352.28 11710517.79 5591509.143 9963898.772 587135.498 778614.6031 747313.3267 708018.0712 671569.1597 123455.6044 234043.6581 773638.0258 774917.0815 49495.91086 630650.414 +CHEBI:178323 C16H14O5 O(C=1C=C(/C=C/C(=O)C2=C(O)C=C(O)C=C2)C=CC1O)C InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+ Homobutein 286.08416 12.213 1193998.145 1449755.776 1285398.112 1428899.905 111803.3461 183964.0814 134124.6843 301735.4835 116712.3442 175729.4157 148196.9576 111042.665 764459.8228 605249.1551 316675.1667 547342.1328 12294981.28 4701561.35 1374720.49 1073199.942 1099852.042 93563.32972 599810.1181 13637366.81 423934.5108 857757.8562 731380.3002 + C2HN3O5P2S unknown 240.91043 16.189 13631108.31 16374843.32 17611991.32 17327862.63 18227770.39 15587346.8 14964472.29 16604072.34 14726177.44 17772796.29 17382495.4 21907878.58 17655299.37 16002427.45 17864485.85 17715953.9 17586858.13 15231024.31 15762911.06 17447832.51 18738542.83 15284284.08 19849999.73 26740332.37 17904443.4 19793607.77 16355080.74 + C4HN3O5P2 unknown 232.93852 16.089 8691209.627 19544242.76 12726739.89 13391204.62 13757259.16 11807022.89 22267641.55 15056790.3 13011408.04 13555905.44 13416143.37 12265842.53 21987106.67 10648223.12 12017642.93 14384541.85 15055170.55 12951042.27 14620676.9 14443045.23 13811354.23 15792954.84 15438067.78 13565320.53 13476253.09 13519563.93 12519188.32 + C5H2Cl4O7S unknown 345.82759 1.432 6025187.857 6540770.101 7008818.164 7045388.061 45550.62264 7801655.762 7770895.166 3189637.591 9575655.271 4981296.595 4047826.767 13440214.85 5327236.684 4999157.434 2438819.448 3484860.534 6865204.606 2460507.964 80809.93196 2922064.783 3373310.032 161200.6324 3210406.683 3541004.091 1737177.16 2565107.534 2332108.585 +CHEBI:189164 C17H13NO5 C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CC=C(C=C3)O)C(=O)O InChI=1S/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23) MFCD01046641 311.07966 11.967 588789.2953 700097.8905 641297.5482 507009.8966 81141.87555 111802.7822 197051.4652 120682.836 101458.3463 91762.49079 110849.0266 111813.8793 816910.1015 100646.0268 110766.8711 124559.0115 166385.1887 13438911.61 97817.74293 153537.4253 117157.55 135419.8022 142883.2814 2604646.011 482444.7668 138979.8238 181588.1757 + unknown 339.79279 1.452 8616432.347 9140795.827 8131002.179 8062642.12 154572.1015 11263180.87 11651291.31 3112372.346 8865446.772 5694779.277 3856537.053 13409849.65 8618215.762 3436544.188 2082664.495 4387359.701 10374223.66 5975783.781 1549069.144 1018339.171 1110328.121 1650323.808 5232193.998 4191906.217 1888287.459 2732790.764 3157107.872 + C28H38ClN8O14P unknown 776.19313 6.213 6167223.881 5672135.372 5445127.942 5205711.326 30001.32028 13398948.6 13403959.7 12323478.4 13060946.13 11186831.45 10051048.14 11856180.86 12760952.42 11990041.16 11394293.95 12337117.58 49869.87222 182437.5545 59887.96024 47793.33103 30945.52131 29069.21255 73384.92374 85240.29837 46054.85627 32616.18667 31095.81029 + C19H39ClO4 unknown 366.25366 12.207 13370256.98 12010914.18 11182472.77 10700877.65 6479177.151 4734757.178 7042794.468 4538533.507 3902962.397 3174942.018 2910956.942 3718389.636 1011107.472 2549143.129 2805801.89 3716404.829 10477275.02 4578766.664 6319928.504 4612751.115 4575703.579 111361.1213 4978225.42 4990556.754 1719955.946 7123326.831 82986.11746 + unknown 107.0104 1.569 13052174.44 12008925.66 11724232.47 12792485.44 12017247.09 9949431.563 11267900.5 9311657.566 9511282.644 9516050.72 11154078.89 9978108.501 9705591.542 9973175.457 8869488.947 9185638.304 15927313.29 8298442.677 5064203.172 4223272.202 6188017.507 7574492.291 6593486.51 6148576.281 7544660.61 7552864.107 6933354.982 + C10H2N4O12P2S unknown 463.88664 1.36 3321566.598 2407499.279 2775069.914 2102971.288 1737215.382 513638.4436 547804.4253 432970.9577 542727.4439 388994.8534 480737.9136 657131.1195 680480.1596 326552.3634 468728.2758 545227.0101 619455.8859 549666.3953 9038936.985 8485890.948 13275339.41 9089575.67 3628687.438 5117128.919 9569114.627 8410212.736 8800511.452 +CHEBI:189120 C16H24O8 CC1CC(=O)OC(C(CCC(=O)OC(C(C=CC(=O)O1)O)C)O)C InChI=1S/C16H24O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4,6,9-13,17-18H,5,7-8H2,1-3H3/b6-4+/t9-,10+,11+,12-,13-/m1/s1 Macrosphelide I 344.14726 8.929 2708231.083 3044488.316 2695839.497 2923680.411 94653.86588 1615833.325 2788405.553 1912387.186 2063876.269 2796407.052 5367107.441 13273332.03 2666087.347 2655114.426 2548320.943 2059153.568 3539433.153 2768196.128 2749262.005 2978397.779 3244146.193 2109950.718 2218619.786 2200621.288 1739329.436 2452474.007 3093781.23 + C5H6O2P2 unknown 159.9846 16.083 9015375.192 9904336.299 10563764.4 10716745.02 9051036.055 9405784.874 11818165.47 12725915.18 13189227.64 12475100.64 12176029.45 11759241.74 11048335.12 11922360.72 12022402.94 12404002.98 11028311.54 12580046.9 12817208.6 11078789.68 12250283.59 12514409.8 10895105.3 8089478.054 12124131.26 13257946.13 12456375.13 + C10H6N9O15P3 unknown 584.91904 1.716 1710659.48 1640609.961 1737309.7 1379703.48 153401.3688 10956149.27 3047820.246 6704630.878 13062254.34 8259430.685 6450853.462 8561510.878 9610932.839 5771975.375 3476656.033 7564284.831 542792.0399 569355.8711 325338.3981 270354.8006 290393.9165 337789.9164 439514.0729 441544.6548 315209.6755 438284.6192 413494.7633 + C3H4Cl2N4OP2S3 unknown 339.84019 1.456 5086121.804 4829454.837 5354838.315 5799451.631 202726.6996 13015203.76 6505253.491 7968340.4 11519946.52 9861354.645 8595794.752 10226159.77 10740851.72 5121002.924 4288310.86 7051644.857 439448.7976 607846.6878 331315.6653 268412.0933 265611.3559 336214.6437 508828.6635 454522.3614 297138.5855 432811.6368 386985.4944 + unknown 141.98891 15.727 11480934.48 13922871.11 16135255.52 10380804.37 13929023.33 11750641.32 15942986.64 13812849.1 13461411.75 13258262.81 11613174.55 10029044.85 9839021.178 12750978.07 11810211.04 13168280.13 10993406.59 15020039.9 11242750.65 12931614.78 13537920.08 8633888.61 8973361.045 6851270.629 13356091.13 12511720.73 9278013.447 + C19H39ClO4 unknown 366.25364 15.707 8163917.578 6792450.986 6763399.463 6170930.625 269364.3557 9280132.743 11580035.64 7117118.912 10693484.07 11318842.39 12884860.61 11126958.65 5964419.502 11072763.55 10630463.54 11899859.25 3469276.098 6011045.693 3010491.374 3380895.842 3955973.952 2494528.29 3116564.569 1339138.877 2687685.688 2647278.859 3592333.055 +CHEBI:16577 C27H46O4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 3alpha,7alpha-Dihydroxy-5beta-cholestanoic acid 434.3387 15.626 7016045.924 7205621.135 7587257.66 9005019.445 6659518.655 7288545.919 4967455.888 3338517.418 3757996.118 5719393.728 4154375.247 1980858.829 2214309.544 3049478.308 8369306.93 7035784.874 7650998.59 5474001.413 7448295.597 7086960.459 9342738.083 184271.8521 6358254.265 1540976.945 2843139.064 12781862.6 139384.0648 + C39H56N4O5P2 unknown 722.37257 12.582 5220167.217 5171940.096 5497274.606 5497346.983 2806375.822 3432596.668 4223486.814 3368750.795 3664704.799 3634014.588 2029753.827 2990063.91 618416.7767 3277164.581 1942339.786 3001882.693 3518006.845 8013950.57 9676021.263 9219025.79 7815663.1 7945925.62 12711280.64 8414625.827 4345148 5631208.029 9386182.171 + C5H2ClP3S unknown 221.87779 1.444 23738407.31 24715696.1 25503753.9 27623758.29 126893.3767 32618091.74 32979548.2 14877031.26 37279686.64 21149667.37 18363119.9 40514669.39 24373109.45 12651815.48 11412436.59 15777140.1 14912596.61 25042998.18 7743205.026 6043925.733 5964956.033 6379953.996 16106991.28 16634115.63 9815550.993 12191573.71 12060421.86 +CHEBI:6694 C15H10O6 Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- Maritimetin 286.0478 15.593 6844037.516 7863009.53 9679264.053 12601501.03 6817631.396 2810138.619 3154129.044 2457969.991 1558243.999 1126193.865 2733014.845 995358.5006 518982.6955 653685.5593 2147981.261 3618215.557 5535127.523 2746605.546 2995661.792 2554712.365 1807391.34 615076.6542 2056198.469 1117710.521 733387.7227 1200910.944 1103966.286 + C2HBrCl3O4PS3 unknown 399.70204 1.414 10581968.29 12232357.68 11905084.79 11845427.91 77867.17267 8581560.974 8026850.768 2823432.17 9826771.474 3185123.644 3733371.679 7258067.313 6642715.617 2238024.445 2425687.994 1847576.436 6169918.461 12398802.96 3283758.435 2418314.718 3950351.756 4445677.75 8362296.968 10011137.22 4036805.475 8195870.297 7280622.479 + unknown 621.60029 1.479 6628017.643 6667728.61 5172687.009 6038781.32 245166.2744 11080445.57 15204131.27 4401800.418 17709024.48 6568263.974 6686089.376 11041323.12 8585305.926 2740011.25 1714183.301 3862612.321 530112.0588 669936.1004 363733.9519 313961.4797 314623.5638 388037.4829 521413.4487 497949.3656 368806.0037 481645.8691 449921.9214 +CHEBI:189166 C13H20O4 CCCC(C(=O)C=CCC1C(CC(=O)O1)C)O InChI=1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3/b6-4+/t9-,10?,12+/m1/s1 Trans-9-hydroxy-3-methyl-8-oxo-dodec-trans-6-en-4-olide 240.13581 12.635 11880714.93 10835829.28 11243903.06 11515218.54 7833346.887 11411797.48 11641384.93 10282771.82 11794341.7 10599336.55 7356831.207 11141268.84 2697029.775 8543348.069 8619585.072 8869101.5 9685108.087 9820517.508 8478799.628 10087348.99 9494785.424 7631255.625 8629849.174 7920216.472 4505917.492 7611212.425 8734087.341 + unknown 343.74075 1.453 11611719.33 10832981.79 11381446 13009057.32 129682.1744 6329761.702 5119654.566 3474600.811 9052382.737 3910722.94 3765705.397 5232041.659 6670807.942 3166091.697 2734228.563 3594285.884 4509080.846 13327576.31 3742507.841 2562610.035 5447909.301 4385456.149 12153686.3 12524101.28 5387504.429 9565074.501 8248347.329 + C11H23Cl3N6O5S4 unknown 551.96774 1.448 3357619.456 4334345.116 3405125.035 3808453.718 176889.6478 612013.8739 644768.8581 570600.0815 588086.706 543536.0606 1246433.656 591512.6911 569490.4641 2100768.281 1530818.025 601732.8023 9314069.536 9508987.301 8770326.211 5963982.702 5772529.371 9670309.747 7942316.927 12016520.52 8728897.755 11355135.08 10215292.11 + C7H11BrN4O2 unknown 262.00517 1.492 6810345.451 8293739.609 7768894.394 7490780.171 129880.4874 1272406.211 2094285.945 4243809.136 832870.7238 3508212.507 7691766.836 11956531.77 4041339.754 3548909.062 2700955.001 6034505.607 866978.8421 334623.2637 2532338.336 616526.2927 1241975.79 1936077.277 655650.1349 567280.9922 894391.6077 3866701.965 701911.009 + CHCl4N2P3S4 unknown 401.69931 1.454 8746212.202 10883949.08 10940285.1 9448150.699 113940.5752 6926475.043 7112517.665 2621596.256 8824909.711 2840635.628 3358249.698 6708334.002 5955824.248 2052690.656 1812460.482 1847576.436 5396124.594 10490536.38 3200084.638 2197792.86 3416485.067 3629385.421 5848597.127 8548056.947 3473891.354 5838397.015 6334307.858 + C2H3N4O8PS3 unknown 337.88519 1.699 4264667.003 7087933.303 5936107.574 5312589.794 113412.2937 17325588.2 26861421.2 14767053.38 13933909.69 16062921.56 16024659.33 13138449.56 16433832.68 11841687.09 11352869.28 13360370.67 401295.5734 420934.6748 212746.6583 192211.7801 201820.2782 228648.7866 324804.5754 326441.6248 224283.4861 324031.424 305703.8533 + C6H3BrO4P2S5 unknown 439.72969 1.467 1949001.413 2491413.792 1540887.026 2862722.83 146887.1642 10484868.67 7731050.363 3051833.571 11783730.82 5684923.238 4006060.18 7269125.428 5798736.761 2561676.699 1442840.709 3225863.103 318405.9515 438035.9218 240057.2722 194480.0132 192450.7177 243606.8641 368675.6583 328851.0711 215294.0105 313596.9464 280393.2682 +CHEBI:189168 C6H12O2S2 S1SC(O)CCCCC1O InChI=1S/C6H12O2S2/c7-5-3-1-2-4-6(8)10-9-5/h5-8H,1-4H2 1,2-Dithiocane-3,8-diol 180.02721 16.242 4197619.628 6395365.483 5412445.762 5975209.685 5843202.796 4997718.521 5344383.047 5057877.058 5409448.026 4718785.446 6064702.038 6975956.954 5808666.694 4428012.966 4857142.793 6332480.435 5905199.887 5938136.857 5492014.553 5252895.314 6214958.151 6705888.462 6143710.842 11657405.85 5153692.215 5964310.171 6303225.719 + C19H35N4O11P unknown 526.20412 12.621 5153231.507 6063202.144 5879259.514 5998155.824 76565.43489 8764837.227 9641228.282 8651308.406 10702657.88 8449966.571 5821343.115 11634005.05 3112747.796 7421373.277 8171946.102 8561058.713 9714065.11 9939195.661 8337877.284 9777370.689 9341665.764 7101082.838 8337493.1 8619558.344 5529468.564 8227645.705 7579665.116 + C20H25N2O2P unknown 356.16564 14.234 9083946.341 7751913.396 7613656.923 8132821.901 8333730.079 1681376.473 1892589.1 1303520.707 1244059.481 1816728.494 1216237.42 1753669.119 3243960.129 1390834.58 2456141.288 2147257.791 7591973.388 3134561.114 4595774.621 2300344.388 5319952.043 2826196.542 5848218.041 8202976.692 5282613.251 7420903.699 2656285.289 + C6HClN2O9S2 unknown 343.88165 1.527 2853624.886 4172550.144 3693413.863 2862447.952 339637.8183 15409069.49 6860025.638 11421198.25 14446119.56 11303971.41 9458826.658 14539423.27 16816823.2 9444996.974 7558649.265 9762583.691 808202.2337 967263.0999 555069.1149 449683.7266 444991.5162 563276.6098 764995.2547 689827.4919 510920.4631 667241.6611 623293.3146 + C20H45N3O8S unknown 487.29255 15.854 831552.6609 822304.0731 702531.858 509862.7855 870146.8171 776003.7448 1947358.349 900333.193 912113.4237 887738.2009 757038.5852 572746.3822 11284033.76 7690949.679 446430.1365 832932.4844 504466.7256 431010.1889 412171.181 670829.1069 711877.3335 963962.1848 595712.1318 1332530.09 5547046.959 1262616.145 421534.5446 + C5H3ClN6OS unknown 229.9774 4.839 6031402.651 5258679.121 5599166.044 5456563.237 66510.23697 74673.10293 78913.0596 73755.37667 74496.76419 2251577.905 892967.3037 11225949.19 1243739.014 241233.6648 204756.2749 68543.16428 70437.49929 70480.73626 71098.70957 68077.80877 66168.91875 65047.38928 65647.10913 94308.44529 66712.95299 83241.72137 104639.2319 +CHEBI:67249 C11H16N4O4 CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1 N-Acetyl-L-carnosine 268.11326 12.058 607251.3363 977534.6156 703420.8162 1017989.847 142596.7281 180879.2778 277317.8568 219086.9342 334805.6568 3259525.885 2905326.138 11225655.26 1430390.257 972130.2948 1553434.329 288630.5994 219592.561 151116.9017 164698.1039 137476.5298 150102.8592 323411.1823 171797.7551 279668.3279 1178075.489 419066.9224 289011.4439 + unknown 111.00535 16.158 6329592.245 7749044.969 7938105.861 7428020.613 11195537.04 9124652.814 7176563.868 9367222.127 7284775.548 6714538.786 9165223.221 8521019.409 8678169.232 9076923.532 7155662.542 6963746.747 8217481.464 9782456.375 7458345.064 8772628.911 7244294.262 8159055.244 7116318.411 10175587.66 9036143.258 8455708.815 8214367.891 +CHEBI:47925 C9H8O3 [H]C(=Cc1cccc(O)c1)C(O)=O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12) 3-Hydroxycinnamic acid 164.04608 7.651 902949.3318 864567.7961 780189.7162 1005815.342 975730.1165 877750.5228 181945.9776 990010.7126 11143711.08 1104195.849 966312.8447 93676.607 871449.8217 1081369.891 907669.7248 807580.6015 104796.4415 838830.2593 920502.3455 47607.68831 190339.0744 729018.9935 1099938.401 413183.6838 827321.9318 2871254.064 823194.1304 + C7H4Cl2O11S unknown 365.88542 1.413 10054790.92 10975953.53 10648702.31 11495169.72 35314.55931 10784449.72 14099551.56 7477029.19 12792297.52 9748541.772 8913254.797 11092387.1 10526840.86 6263719.543 4734225.295 7515032.65 14260348.7 228625.9713 3027006.351 4862935.649 3050204.847 2851755.948 164618.757 170956.9509 3136332.242 4125051.664 3789503.125 +CHEBI:38028 C3H3N3O3 Oc1nc(O)nc(O)n1 InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) Cyanuric acid 129.01594 15.607 8296062.22 9326209.324 9639746.876 11746590.4 7503530.915 6105823.567 13159579.97 7141044.389 9679669.134 11001908.04 9261150.192 5419876.702 4944561.611 6918640.793 9237519.977 13787258.6 11416969.01 7316304.674 11086738.47 12462264.69 10414192.19 1252037.952 8968190.728 1415628.08 5773065.748 10826111.01 966565.8017 + CHN4O9P3S unknown 337.86616 1.773 440162.252 876856.1256 682910.0436 616929.265 88812.38535 444378.7507 11061832.6 2359170.775 592576.8481 753473.167 1197795.959 698034.141 512141.48 2507059.331 5572048.44 1518620.613 489460.8814 360689.7297 207130.4077 191499.5885 181134.6046 226434.4009 489639.496 289914.4858 218016.5035 261711.1673 236363.26 + C26H7N2O5P3S5 unknown 679.8171 1.252 1934238.195 2877531.478 2262723.91 2523878.949 36407.6525 123749.7622 83873.44388 35277.58928 89808.28212 42125.59724 39661.93822 99690.6399 40267.95474 35818.98772 31085.44847 38437.88975 3802133.885 3853206.236 7658023.275 8395275.881 8913962.706 9062624.945 5000217.643 7226355.242 7713882.876 11040936.83 8812571.264 + unknown 543.63826 1.462 3242166.487 5017756.622 3834975.257 3718777.053 130512.9538 9094025.586 4758943.659 3324988.905 9382831.969 4948080.748 4111214.896 10984011.14 5294414.385 2727814.976 2214579.349 3247065.933 282911.7267 389205.9756 213296.9471 172800.4017 170997.3214 216450.8491 327577.6303 292192.4791 191294.1638 278638.8042 249136.4978 +CHEBI:189170 C6H10Br4 C(CC(CBr)Br)C(CBr)Br InChI=1S/C6H10Br4/c7-3-5(9)1-2-6(10)4-8/h5-6H,1-4H2 MFCD00049137 397.75121 1.453 7205887.877 7571672.999 7950746.502 8724207.811 154072.1179 9255973.179 10954714.69 2969731.829 10389417.01 4653341.645 3933995.144 10747842.49 7471128.952 1989221.115 1551554.537 3057718.48 11196529.52 5518832.738 2016798.942 724342.8674 693080.4357 1372941.751 2961737.488 2753306.414 1569575.458 2246737.745 2046832.212 + unknown 589.90413 15.956 8185294.881 8804940.792 10294014.29 9041352.519 8970974.119 9313313.956 11617945.96 12132370.03 12042913.26 12197888.96 10634025.74 9175267.491 7210191.996 9941337.441 11429614.38 10936624.03 9902812.373 12083632.9 13416163.46 10848657.24 12829274.47 11687903.91 8350168.901 4442330.509 10802976.58 12932937.99 11414734.35 + C5H14ClN5O7P2 unknown 353.00474 1.756 10834292.22 6917174.677 6226849.129 7181526.43 133349.5901 5338311.211 4478978.964 3421876.269 4079118.306 4829801.874 4497763.947 3468710.434 3822646.296 4373450.949 3879481.002 4450973.214 433136.4027 458091.5432 253088.8812 222613.4814 242318.7839 274452.4423 347340.5393 493113.9606 324255.1122 603471.3047 316943.5451 + CH3Cl4N2O9P3 unknown 419.78074 1.43 1668551.797 1661117.171 1622023.14 2611861.102 51017.39134 8423045.572 5014957.501 3917736.116 10419731.38 3343168.47 3752986.333 10789168.83 4712401.634 3093363.015 1601766.564 3446345.951 126722.0388 232329.8796 94399.98638 79566.90932 76394.69113 102459.8135 194483.419 173726.5788 101635.2519 165428.3514 145272.7631 +CHEBI:189172 C12H16O4S CC1=CC=C(C=C1)S(=O)(=O)OCC2(COC2)C InChI=1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3 (3-Methyl-3-oxetanyl)methyl 4-methylbenzenesulfonate 256.07687 10.338 632827.2351 607402.35 554754.6039 609963.8108 113913.0734 103269.8275 438617.8288 66973.36645 61354.4871 2957760.665 2269238.409 10731501.57 92657.9672 249743.4245 314904.5154 157526.5322 180317.9137 50583.19334 130144.1532 78508.98704 44129.95566 127602.5719 193580.7222 195579.3598 126076.3878 129094.232 65996.62012 + C27H40P2S unknown 458.23319 14.956 2600042.383 2567023.066 2881746.225 2467489.028 4080636.315 885922.0343 548404.5926 310097.7844 369014.718 315509.9383 2393531.107 852890.5004 2775407.652 603913.6001 860109.578 1216955.679 2708489.496 2367044.381 2384853.69 2083427.523 2143019.021 168509.2968 4599603.389 6254240.198 10683160.47 3444711.032 128967.3857 + C2HBrClN8P3S2 unknown 407.78539 1.497 2454971.769 3297099.442 2748489.061 1690749.419 227022.293 12355334.02 2654521.582 7815060.731 8177440.23 8727854.262 8914964.813 6449670.535 10593926.49 8579689.951 8403573.962 9698566.549 540222.3028 646542.5082 371021.8841 300579.6918 297443.3027 376507.9761 511341.6926 461097.7063 341511.8366 446000.7801 433363.4123 + C5H6Cl2N2O13P2 unknown 433.87166 1.413 6888600.172 7520897.85 7559600.876 11510559.59 30302.13816 5758387.138 10955967.48 3540827.394 9160107.35 7089504.592 5291559.022 9360133.59 10550715.02 3166376.106 4879072.392 5736778.748 8976481.389 196175.6257 1832908.367 2062532.639 1178479.956 573463.5373 141253.3645 146691.938 1468154.537 2113476.402 2224006.356 +CHEBI:189174 C14H10FN5O C1=CC2=C(C(=C1)F)C(=N)N(C=N2)NC(=O)C3=CC=NC=C3 InChI=1S/C14H10FN5O/c15-10-2-1-3-11-12(10)13(16)20(8-18-11)19-14(21)9-4-6-17-7-5-9/h1-8,16H,(H,19,21) N4-(5-Fluoro-4-imino-3,4-dihydroquinazolin-3-yl)isonicotinamide 283.08454 8.385 1107925.992 1461806.994 1395478.853 1386003.501 40720.56742 212450.6382 347883.2661 846432.5731 50280.00172 182950.481 444070.8647 57889.71275 212437.2488 466274.777 1567241.618 2964867.461 10515310.48 7167999.601 1005493.348 1096818.133 789464.6255 511805.2952 477000.4117 2209599.338 592491.2858 642226.1877 1238745.751 + C5H3Cl2O11PS unknown 371.85145 1.414 1151196.858 2213338.005 1255903.451 1150834.784 55778.50874 6990727.196 5468236.707 3704599.433 9034678.864 5191136.588 4770604.103 10457162.43 6687820.946 2610561.268 3153976.996 3689075.891 167836.4372 254011.6983 112453.6475 112085.8092 96788.77956 118150.7767 182897.3751 189939.3371 105027.3118 155221.9023 158830.1141 + C28H4N3O6PS unknown 540.95562 1.75 2725236.02 3439833.746 3113376.898 3088791.092 97505.54341 8974517.328 2182381.933 4776676.282 2343341.446 10290087.53 7778826.858 5427942.418 10417015.81 3410521.466 4244962.141 7393299.213 297243.0543 317447.0622 182297.7867 170171.2026 159418.5899 199287.4469 265515.6234 268806.2797 191878.7613 234575.1872 242279.4159 + unknown 183.99971 14.989 2776167.108 3306939.949 4296595.976 5226708.773 4098137.846 5013393.29 5321226.5 4286790.694 6384775.83 10374974.25 4847323.25 5726945.132 5022069.608 4293495.789 5549777.113 4631201.789 4017762.004 4084425.844 3823732.814 5159492.455 3904333.482 4211088.238 4165821.993 8177334.106 3514712.46 3922056.389 4645901.998 + unknown 285.27513 14.883 8588259.658 8717750.41 10888767.74 9865515.268 5623637.719 9952835.069 8508842.469 9561825.041 5902318.93 8413340.372 5142992.605 8528607.428 9279180.334 7141838.237 9469307.376 6794389.986 11199875.24 5994931.133 6112554.175 5822297.45 5029184.043 8352254.773 4223721.654 1467639.398 3175220.173 4792526.104 7310062.182 + C30H70N9O7P3S unknown 793.43342 1.452 3845944.165 7496734.3 9146823.959 9083464.969 76479.17033 4500082.777 9000392.433 1588309.552 4013961.564 1881888.125 1324117.312 4893442.108 2043810.22 969440.3108 176223.7592 949592.8249 24005051.03 3657870.806 124989.6893 363196.8797 401675.3654 126837.8416 3923262.614 3743523.436 112096.2978 1432647.749 145991.2759 + C8H21Cl2N2O9P3 unknown 451.98134 1.684 1686436.564 2489461.276 2235353.749 1791494.975 84252.64022 3634257.276 1752508.148 8110962.172 3419104.97 8865440.741 8318409.305 1246157.473 6327840.376 10185957.55 3641274.159 10170958.81 298117.6949 312707.349 158046.9548 142791.8388 149929.8774 169860.4563 241293.4448 234408.2491 166617.5266 222022.479 227103.7462 + C29H52OP2 unknown 478.34984 14.3 7614216.494 7655939.138 8276608.13 9282005.379 8030050.806 5165424.622 6453289.438 6396374.366 5681183.053 6046275.974 5928491.353 3824169.742 3626195.428 4756773.804 5501531.294 5254856.066 8699566.706 5988868.254 8697520.985 6681487.758 7982224.596 396957.8521 7590086.381 4615541.038 4134962.321 9454834.568 362880.2907 +CHEBI:47462 C18H17ClN4 CC1=C(C(=NC(=N1)C2=CC=CC=N2)NCCC3=CC=CC=C3)Cl InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23) 5-chloro-6-methyl-N-phenethyl-2-pyridin-2-ylpyrimidin-4-amine 324.11387 16.015 4877931.357 5584474.299 5800880.794 5774119.143 5354232.424 6931699.248 1334811.378 432019.7312 757882.9223 3180869.137 893593.0009 2020643.131 1858746.123 618958.2915 6455920.456 1446182.859 6369601.908 2391605.444 1244717.957 10089838.65 9678591.738 271383.6507 4069786.426 689351.6505 1351929.039 2221249.161 271506.6201 + unknown 140.00958 15.644 6160875.197 6471430.584 6766269.358 5922977.477 5049380.237 9653336.933 16741451.14 12092870.06 9681731.133 7069068.563 7225158.758 6560219.009 4442930.899 7672214.476 9274950.747 8091156.364 8917248.243 8771499.843 9255599.748 10237954.78 8875229.304 1403336.552 6950018.209 5790331.799 5900438.757 7950009.635 1113342.705 + unknown 168.99993 16.288 8112367.576 7924013.884 9476722.454 8457245.271 8165061.733 9160477.522 8525303.924 9030481.122 9354261.755 8524593.002 8433621.479 10178731.83 9804497.853 8899836.108 8416545.601 9435638.874 7002954.821 9560068.37 8449893.704 6605111.862 8689093.577 9006632.857 8296832.218 10039645.02 8656417.086 9097877.115 9683812.263 + C3H4BrCl2O8P3S5 unknown 569.6295 1.42 5015434.036 3859563.215 4117796.974 2701001.462 59440.98567 3547849.863 7909036.971 1093164.105 7285620.868 2390019.268 1702032.509 6180112.101 4341819.193 1549297.936 966213.12 1278709.659 10010710.32 270690.3799 1784825.95 257059.338 249773.3982 1779392.621 1234552.715 1200565.507 2127511.178 1391786.091 1664023.615 + CH3BrCl2O11P2S3 unknown 497.68711 1.462 2462621.949 2452645.625 2806372.197 2417395.59 125568.53 9882176.072 10009521.91 2897430.047 10598886.29 5266429.917 3852413.209 9616465.913 5759045.596 2153505.791 916721.9786 2482971.19 272193.7449 374461.0846 205216.2895 166253.9373 164519.1659 208250.7074 315167.5011 281122.9003 184047.0717 268082.7001 239698.0752 + unknown 754.86061 1.35 7383696.98 7771530.604 8088558.865 7841329.669 46482.40523 2999665.719 2766737.181 2292707.129 3942257.756 3472943.425 3699257.353 2065418.958 3174037.692 3203836.9 1621295.157 2889704.4 10002627.4 304367.387 2206470.757 3286786.05 1274005.707 2298731.152 236313.5994 292901.7309 1601407.121 462885.687 1639200.535 +CHEBI:189177 C5H8O6 C(C(=O)O)C(CO)(C(=O)O)O InChI=1S/C5H8O6/c6-2-5(11,4(9)10)1-3(7)8/h6,11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1 Itatartaric acid 164.03215 15.691 7623724.646 6161460.411 7863168.736 9123261.335 4538106.799 5986843.932 9753063.512 10678352.43 10857672.74 8476059.919 7628669.217 6572187.64 3286101.581 4784933.175 7943322.419 9496542.228 7139646.889 9401832.602 9375580.038 9920647.571 7849838.621 1415998.587 9012425.362 2556983.106 4716782.426 8413801.352 1780186.574 + C5H10N4O5P2S4 unknown 395.89932 1.351 3668000.23 2181818.194 2563177.858 1826801.906 2418984.58 966609.9437 366333.1696 1362044.836 900668.9712 1210976.709 1140883.617 1085791.008 668707.3459 1253221.143 599843.8326 626269.2781 816423.2006 858834.9816 7145813.697 6539275.016 9902401.463 6759128.047 3668066.789 4176588.091 6875333.168 7017923.772 6408771.553 + unknown 139.03677 15.618 6867735.831 8024541.963 8874471.584 9132274.532 7705974.62 4904450.194 9421511.447 12137714.58 7198607.214 8439736.243 5927214.491 4632902.998 3467336.518 3559937.121 6926104.005 9024684.818 11188451.06 9036634.551 9960345.054 15094192.45 9878538.726 1846316.708 7633475.458 1266741.331 2613913.658 8195084.27 749491.3849 + unknown 781.83328 1.344 5823843.734 6921501.191 7065837.13 5326878.775 35246.22563 1647764.414 837254.9553 93254.53132 947558.5802 877870.5149 247393.8757 1292659.143 1163625.456 1236373.568 110931.0596 1224239.753 3847371.942 230792.7386 9336228.788 7287311.21 6216232.942 9876579.892 6522459.154 6999282.757 7478229.137 6524369.485 9487296.496 +CHEBI:189179 C13H18O10 CC(=O)OC1C(C(OC(C1OC(=O)C)O)C(=O)OC)OC(=O)C InChI=1S/C13H18O10/c1-5(14)20-8-9(21-6(2)15)11(22-7(3)16)13(18)23-10(8)12(17)19-4/h8-11,13,18H,1-4H3/t8-,9-,10-,11+,13-/m0/s1 Methyl 2,3,4-tri-O-acetyl-alpha-D-glucopyranuronate 334.09025 8.086 146852.0009 184611.7478 294649.707 192139.5719 46102.76008 56799.77495 9681961.787 57461.91879 58730.93627 53418.54052 50703.82535 53663.11409 60541.34948 53173.37216 54810.24868 51100.22123 47911.31204 56947.96177 47310.52753 50049.03081 47406.08931 49937.2012 51447.65192 52696.70963 47635.83147 52519.15508 50863.35896 + unknown 427.7229 1.476 3484065.131 3391531.252 4986518.281 4478724.939 180113.7567 9585436.013 6334913.194 4159571.214 7607946.069 4638076.158 4726179.675 5420263.014 7266870.503 4282201.94 3463827.808 4934623.335 423024.6493 537121.7826 294359.3974 238472.3402 235984.0082 298711.9243 452071.8894 403238.7864 270946.8706 384534.1043 343819.5923 + C4H3BrN3OP3S5 unknown 440.72829 1.461 1960778.144 2574669.443 2316388.778 2632621.618 123532.7589 9173224.96 8476012.395 3510506.093 9555537.605 5575140.042 5383031.974 8392808.223 7359467.984 1924620.436 1603053.946 4056811.689 267780.8225 368390.16 201889.2345 163558.5567 161851.9102 204874.457 310057.8696 276565.2145 181063.2211 263736.4277 235811.9866 + C4HClO13 unknown 291.91054 1.582 562465.3043 632949.6571 516849.6574 657136.8039 155158.0899 3229208.498 9455081.893 1655554.105 4417474.335 2515043.74 2281217.914 4920440.101 3128363.527 1758872.45 1701937.836 1074712.984 534574.7457 479143.3992 267243.4512 272243.7721 262832.7336 322608.7437 374177.6507 380675.3425 307210.703 358701.1267 339404.4608 +CHEBI:55328 C16H32O3 C(CCCCCCCCCCO)CCCCC(O)=O InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) 16-Hydroxy-hexadecanoic acid 272.23522 12.182 6143707.695 6099347.732 5362131.332 6156160.268 6138250.994 4823250.102 5947329.609 5011731.929 5433409.432 5066428.588 3395436.617 3616735.446 2365484.505 3527112.995 3586617.922 3273078.153 9438418.6 5138464.175 6101334.167 6097395.861 8434756.524 2242526.568 3431992.655 3893840.438 1114799.62 4470066.247 1316736.149 + C8H11Cl3N6O5 unknown 375.98573 1.656 3493547.049 5542797.41 4601836.951 4253228.679 161523.1074 10237487.9 8283943.569 9415176.727 10197160.82 11624090.45 9641011.206 6773966.34 13688944.44 14838064.4 11080529.85 11352429.18 671569.4149 589642.7066 331386.5719 295734.9593 331204.1816 401063.5883 476553.5386 535973.2743 376017.9254 497579.5636 429657.0699 + CH4N7O2P unknown 177.01634 1.571 6230622.467 8754959.805 8430292.028 7958326.698 4435216.006 5683971.78 7248417.549 9018858.85 5401807.633 7370549.351 7601090.662 5418199.169 6391851.288 7537205.936 6161545.416 6226455.387 9025794.086 5072586.68 4355114.067 3733122.52 4370021.404 4300252.44 5119654.178 5039792.884 5009389.955 6253325.907 5059037.465 +CHEBI:189181 C18H15NO6 COC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC)C(=O)OC InChI=1S/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3 MFCD02331146 341.0898 12.118 849664.6381 1005863.575 921010.5532 907998.5575 193890.1723 193783.9756 251584.2093 171257.2556 180998.6342 163188.6952 207051.9978 196006.3155 1470272.448 155554.1346 165852.9858 185492.5395 207599.2146 9366635.314 183501.0724 161989.9806 160094.9759 136797.5781 162832.0142 490031.1071 727904.2302 250599.1349 129332.1186 + unknown 123.00541 1.569 8823401.813 8233914.423 9210179.75 9798806.999 9296432.315 8167485.749 8138377.083 8558291.699 8636007.46 8432528.981 8768618.21 7743395.294 8522972.87 7115602.683 8145024.673 7453227.018 13856784.17 5719686.603 3552782.566 3548115.586 4574979.964 5410382.977 5006195.264 4794219.188 4759508.939 5737673.695 5314322.305 + unknown 855.8376 1.353 9349634.789 9435774.076 9883015.224 9124134.133 38418.83465 2476440.284 2492757.345 1984414.632 2658347.622 2541856.198 1172350.681 1941060.553 2122464.723 1837005.066 1145516.233 938479.6357 10450348.78 211558.9085 5617173.838 6097793.022 4070103.216 5323401.568 1044270.508 1932573.364 4460970.256 2620787.677 3746351.369 + C14H10N2P2S3 unknown 363.94848 1.336 3080500.305 3319296.662 3266526.7 3627639.215 2187075.518 2967251.267 9209664.256 3296198.882 5125453.414 3399678.451 4324952.695 5157595.53 3894147.579 2608908.075 2489495.059 4409274.277 8585765.52 326900.3426 4707505.31 4692321.872 4400971.484 4050721.588 1121276.196 1715540.67 3980424.795 3526519.031 3034241.116 + unknown 471.72457 1.456 15360035.63 18768717.43 18386151.65 21856299.02 191608.6439 24576421.64 28816397.11 9180045.882 32262112.61 14128033.55 8885371.508 32344745.19 24296124.42 6131052.41 3594661.499 8202812.873 28463165.68 8433507.562 2303622.992 253691.681 1242026.474 2467624.572 6350588.358 6143725.909 3088286.219 4785759.412 5188001.824 + C7H18ClNO6P2S2 unknown 372.97398 1.526 6239330.409 7864102.22 7583913.412 9135547.891 209232.4735 761059.7231 679209.7028 596140.1459 731305.4896 675905.2718 631544.5934 866743.7712 823421.441 594534.768 532416.0405 966724.7852 523436.3665 566724.6589 275698.0901 266571.3112 264654.2371 315886.8801 430410.01 427184.9257 330900.2866 365358.0997 358402.3926 + C16H3Cl2N4O7P3S2 unknown 589.80246 1.263 697356.3357 696738.5309 1001876.322 785298.6456 32682.54324 103145.3363 42996.20557 31668.10431 71497.22681 37815.447 35603.86132 63158.13807 45801.47329 32154.10867 27904.88933 34505.0534 4670424.609 1911009.857 3286211.172 5100517.606 6701747.437 6276077.629 2828525.943 4911631.092 9133976.499 8032813.115 7070491.386 + C6H4ClO13PS unknown 381.8802 1.397 1747658.485 1746733.911 1557682.253 1316749.119 26985.82695 9097852.414 6898934.112 4928521.04 10235354.48 7503969.819 7015907.079 11935922.59 9352986.22 4389953.687 3100443.752 6032728.668 126150.6715 168346.4652 84523.38113 90534.86568 72749.21788 88805.50657 102484.6006 104635.4818 78941.53458 90766.86111 89047.5831 + C30H48N7O2P3 unknown 631.30887 12.658 2769855.709 3510007.736 3949735.908 3176121.263 118024.8649 8658978.23 7621093.92 6784088.384 8956744.771 6051642.578 2218035.475 5425691.388 707673.7283 5343922.553 4399239.207 6854804.596 379359.4779 384778.4341 211893.0922 314687.0446 211787.4406 215670.0236 197144.5991 344131.2111 486229.0989 200702.611 222293.7829 + unknown 97.0148 16.198 6927032.279 7446898.568 7041310.398 7720568.929 7720850.411 7530717.01 8040280.398 7837791.89 7189338.382 7958279.312 7810287.4 7736093.642 8944833.748 7645423.443 7354957.084 8080388.842 7921068.759 7549770.456 7599186.092 7205514.832 7042951.584 8949925.776 7465647.905 7503969.767 8849143.659 8528752.615 8076245.865 + C12H20N6O13 unknown 456.10865 15.951 6706874.639 6053298.319 7730434.37 6276586.803 5804958.375 6624766.357 6832334.305 8910069.749 8170336.303 7202883.061 7318720.6 7526738.491 6374346.467 7401293.495 7305180.247 6843532.172 7587800.684 7734101.721 8854810.53 7079851.635 7801342.686 7728276.78 6179029.1 3796685.944 6636689.562 7559770.953 6827028.351 + C5H10N10O2S3 unknown 338.01484 1.515 4980938.614 6205935.719 7235703.757 4491939.4 271796.682 5298859.852 2090687.72 7648573.425 4076556.599 5687155.707 5030273.724 3747707.655 3732033.676 6887881.181 7094819.835 8751730.186 646767.4497 774056.6188 347790.8829 359861.412 358876.7176 402323.4927 612190.8716 552037.5335 408866.3841 533963.1214 498793.2608 +CHEBI:39349 C7H6N2O5 Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 2-Methyl-4,6-Dinitrophenol 198.02839 1.606 5831526.774 6625316.179 6648606.903 6590544.838 473181.1296 4938146.64 4552028.071 5342714.591 5497319.395 4084542.943 5952058.42 2731379.836 5376484.726 4740372.725 4719872.851 4722200.387 12360796.44 8419393.303 9070234.084 4940442.72 8715148.043 5559457.4 8172942.182 7772453.516 5471112.684 7523454.68 7706713.007 + C10H3N2P3 unknown 243.95048 16.229 6366298.516 8445711.686 11216464.45 10608286.22 11580455.95 11244661.29 13297273.32 12507808.11 12438659.86 13002860.79 12707640.13 12743847.42 10188928.83 8667334.075 12366925.81 13334907.61 11956246.74 13106912.18 13013324.15 11593563.48 13499706.91 12256045.5 11664334.75 10115197.73 12242963.96 13389422.62 17955719.61 + C2HCl4N2O5PS5 unknown 463.69925 1.476 3537382.557 3109634.648 4397989.407 2872781.087 149793.4469 6277420.355 4870776.51 3068321.418 8648114.294 4133655.043 4065635.736 4985793.371 5635263.637 3567270.481 2958316.845 3947723.869 324705.8739 426600.5316 244807.0018 198327.9594 196258.5127 248426.8253 337392.5691 335357.6587 225335.7346 319801.7186 285941.0785 +CHEBI:189183 C7H8O6 C=C(C(CC(=O)O)C(=O)O)C(=O)O InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13) 3-butene-1,2,3-tricarboxylic acid 188.03238 16.37 8149339.81 7337495.723 7736902.565 7458552.687 8323949.119 7131019.602 7408300.238 7297651.185 7736376.402 8005987.334 7436482.963 10164140.57 8019603.222 7674642.052 8296150.366 7808829.58 7509164.529 7560313.025 7236662.316 5892293.898 8540418.24 9160883.33 7512582.191 10196779.89 8309797.954 8532194.693 8559758.979 + C17H5N3O10S unknown 442.96821 1.816 1377918.093 1570744.648 1921294.831 1521683.742 127156.9019 3454115.885 8556450.318 5121690.672 1704906.392 3359718.176 3705970.033 1250832.956 2340975.3 4961289.877 5985562.201 4730957.263 425400.1976 461074.9912 279529.5631 274179.0381 253862.8054 324196.8649 367101.9016 355693.6097 281837.3749 362081.8586 338412.483 + C3H5Cl2N2O13P3 unknown 439.83793 1.409 1382183.47 1328589.189 1176695.798 1375871.195 33476.92273 6959169.842 5117546.562 3539890.676 8416068.475 5432711.76 4635573.693 8522028.039 6648950.663 2797062.297 3164309.386 4079561.772 1233103.416 1906894.644 2521295.197 2338288.333 2162694.025 2322453.23 156052.6173 118778.886 1950541.13 103035.6669 2539435.4 +CHEBI:189185 C25H40N6O4 CC(C)C1C(=O)N(C(C(=O)N1)CCCN)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)N InChI=1S/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/t18?,19?,20-,21+/m1/s1 Cyclo[N-(Lys-Phe)-Orn-Val] 488.31242 7.022 361497.1467 849444.6449 922113.6929 757641.831 32441.75707 264460.9397 435617.1979 276560.9906 293787.4434 126940.3019 127469.2801 162298.4488 261851.8548 292950.6111 204875.2588 299878.0442 305357.3437 247879.1492 299959.6755 8457442.869 294004.2246 389450.6091 258038.0197 368434.6129 294746.2369 427099.9785 421811.1341 + C4H2Cl2OP2S unknown 229.86774 1.484 2997265.431 6184955.515 3750035.596 3637295.044 197421.1446 9387950.345 3466655.42 7410981.52 5151284.693 4893619.401 8374057.678 5703169.106 5264300.804 8360177.162 6160613.689 6357473.497 463673.6916 562240.6519 322644.812 261387.4877 258660.0483 327415.5794 444668.4989 441986.5769 296982.5421 421484.5352 376857.7075 + C5H13O6PS3 unknown 295.96064 1.328 2330542.714 2458909.653 2342203.591 2091432.997 2932369.86 1999648.448 8349800.554 2417072.333 4027962.084 2774634.658 3043565.648 3916344.995 3035616.975 2236295.034 2030095.355 3058193.471 5559681.727 330967.4497 3791220.842 3420205.34 3180876.628 3120230.317 1220517.204 1382307.935 3299576.982 2997792.526 2636999.495 + C6H6O7P2S2 unknown 315.9033 1.725 5110695.09 8029210.688 6092817.502 5686735.259 35003.49273 9842590.973 14137647.43 16680554.29 6131305.327 12807040.72 14057918.14 6763663.016 8705667.673 16060716.18 8313196.368 15071176.86 121644.87 142158.1042 81635.99808 76205.51087 71390.31104 89244.25208 118902.3373 114263.5631 85926.51874 103147.8313 93157.49846 + C26H47N2PS unknown 450.31866 15.381 5773841.346 5301017.954 5438421.91 7069130.315 172211.6782 5277418.903 7777551.497 5835665.198 6943605.327 5430148.357 5494039.636 3468757.515 4818392.175 5554727.216 8102927.349 6263555.668 3924422.781 5851335.306 5974335.819 4269082.041 5429038.31 2631727.098 4412942.845 685861.6645 2483083.211 5487985.745 4906307.37 +CHEBI:88743 C12H14O8 C=1(C(=CC=CC1)O)O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m1/s1 Diphenol glucuronide 286.06901 5.281 1974474.608 2171449.138 2121267.885 2288365.11 40178.28551 111856.8996 48230.14648 41929.75324 43417.17604 67916.14384 41333.26378 81202.15467 40521.98268 55094.8466 71201.03337 38515.4893 2666755.261 8088209.983 4750771.749 4763974.951 3117120.942 3913132.84 6516663.426 6565688.967 4576382.276 3685249.822 5442063.313 + unknown 163.91862 1.425 8505383.336 9165662.909 10072676.36 5373548.931 136578.5583 6899582.81 6907073.595 7134915.808 7964859.728 6532579.01 7339554.688 8698168.212 5963924.966 6005515.726 4152086.337 4131026.17 6318507.13 10814920.67 3000582.595 3128262.668 3676279.352 2863249.963 8065743.474 7094838.749 4320234.161 5418812.179 5229657.916 + C26H39N7O2 unknown 481.31605 14.4 1111055.24 1398393.446 1277622.583 1388641.904 223577.6962 4942129.791 4018364.314 5192302.853 8058419.801 2653791.001 2078871.81 6368338.46 1476125.259 2482273.44 2083576.17 3039882.575 264367.6505 234299.2657 308000.1725 357455.2909 345982.1693 302073.167 224973.4871 577362.5537 491555.4763 282792.3245 264236.8833 + C27H53N2P3 unknown 498.34138 7.01 635122.7095 680258.2884 717415.6151 711363.0946 32067.10361 277590.4655 427985.0389 223158.3882 218201.0753 257914.2621 179087.0216 227569.8071 356268.3895 333221.3821 277211.9803 347049.2329 290401.1627 295476.6444 295891.7514 8057269.898 316793.6491 288434.234 248199.5416 382377.0543 318557.1507 404386.506 416755.2331 + C4H14ClN6PS2 unknown 276.01447 1.462 1970473.555 2754971.13 2893756.196 2393729.778 242778.1663 940748.9275 863370.6614 1350024.061 807139.4449 745994.4082 697033.6744 1102892.263 781616.4052 796837.8432 853312.8792 1378705.577 1202929.201 7436919.654 3497245.941 3051726.824 3367865.915 5436031.418 8019683.777 6606069.031 4271459.822 5205097.962 6676617.188 + C3H4NO2P3S2 unknown 242.88945 2.036 5666483.591 4547907.689 4094633.37 3048348.637 4470411.748 1773400.991 3015115.368 3690836.345 989266.6636 2025964.034 2605573.013 891740.4416 1452506.684 3024323.591 4599268.379 2609564.258 7987246.665 5253415.107 5238081.01 6000849.695 4061750.11 5567700.246 5342365.064 4007416.298 3813646.731 4520442.707 4918590.382 + C10H9O2PS unknown 224.00636 16.146 5025710.407 6658515.463 6224548.227 6787799.52 7314571.409 7979891.868 6672414.258 7805875.336 6228688.476 6894082.45 7555920.64 4843791.855 7951753.412 6945632.431 7120062.577 6225556.653 6609554.45 7274685.196 6833040.255 7222311.266 6672672.895 6148708.559 6660785.843 8998629.716 6005689.784 6497789.33 6738556.068 + C2H6ClN9O11S2 unknown 430.93185 1.52 6382794.529 6983578.974 6807719.851 7372493.871 195923.92 712651.3481 636007.5242 558221.7344 684789.6783 632913.2767 658058.3045 796866.6633 663135.5338 823336.3877 480646.819 588537.117 490142.3908 530677.2647 258161.8888 249615.6326 247820.497 295794.4089 403033.1189 418352.8354 309852.8646 342118.9354 335605.6568 + CH3ClN4O14S3 unknown 425.85 1.237 5523591.04 5619833.374 5758999.436 5212268.537 42157.27031 493447.6061 112255.2157 38906.02506 190415.0646 110277.5724 61691.40115 400348.829 176805.0411 36815.02708 34672.10812 68498.8295 3054120.368 8432630.937 7925622.55 7289370.728 7895766.274 6303467.397 7248617.313 7269641.873 7341445.319 7447848.315 7491057.188 + CH3Cl2N4O7P3S4 unknown 473.74815 1.496 7907690.087 8966275.106 9134409.918 7158226.751 237727.688 37216135.55 19984008.6 17209105.38 40543893.71 23775469.4 21938475.94 36079810.88 32938971.62 16106893.58 11571016.98 20235039.46 565696.8633 677030.6723 388517.6805 314753.7374 311469.4496 394262.473 535454.3677 532224.8903 357616.0661 507537.0435 453798.9671 + C4H4ClN2OP3 unknown 223.92241 1.542 2897850.598 3891401.783 3031411.588 4541432.885 268011.3968 10989823.07 9686359.133 7875651.166 2290835.572 9217362.075 10461650.17 2538702.222 10572471.57 7816584.657 5698678.942 1343665.743 670483.4548 725932.5709 353148.959 341458.227 339002.5963 404627.8406 551323.5399 547192.4443 423858.9093 467996.8313 459087.0826 +CHEBI:189187 C30H36N2O2 CC12CCC3=CC4=CC(C(CC45CCC3(C1CCC2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O InChI=1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/t24-,25+,26+,27-,28-,29-,30-/m1/s1 Cortistatin L 456.27726 12.618 2086923.696 2446133.881 2584078.708 2608170.369 82791.77028 1434454.558 1587580.845 1330516.617 3044763.55 1216588.674 293066.3687 1510649.982 549824.6302 1248291.605 7872958.975 3555970.556 2638164.918 1799937.463 3392257.452 2005156.431 4180333.674 3084924.858 630994.0236 5294055.012 377773.9993 6132650.472 2880655.202 +CHEBI:189189 C16H12N2O6 CC(=O)NC1=C(C2=NC3=C(C=CC(=C3)CO)OC2=CC1=O)C(=O)O InChI=1S/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23) Bezerramycin B 328.06971 12.06 632418.2022 619168.6617 472988.784 556988.0196 80490.04772 109551.7986 138095.6606 150559.8171 101550.2801 164520.0013 165561.398 192339.3448 908319.6456 7872681.492 89544.01137 177221.0094 144425.109 129010.4443 166601.9307 72969.42165 4054872.12 82823.95321 80858.08523 103276.1058 439723.3257 121708.1431 114454.479 + C27H50N2O5 unknown 482.37126 13.324 2742674.604 2593949.055 2720990.256 2405500.669 147727.3317 1645340.777 1036480.145 4861851.259 5619395.04 2776952.911 1257253.728 1717380.082 670936.4283 1213210.954 1419195.378 1407705.595 7848184.97 2437918.364 1484084.644 1834192.703 1489760.335 636436.1961 1433858.517 1290626.576 1654203.248 1524763.448 1182297.085 +CHEBI:189191 C24H40N2O8 CC(=CCCC(C)(C(CCC(=CCOCC1C(C(C(O1)N2CCC(=O)NC2=O)O)O)C)O)O)C InChI=1S/C24H40N2O8/c1-15(2)6-5-11-24(4,32)18(27)8-7-16(3)10-13-33-14-17-20(29)21(30)22(34-17)26-12-9-19(28)25-23(26)31/h6,10,17-18,20-22,27,29-30,32H,5,7-9,11-14H2,1-4H3,(H,25,28,31)/b16-10+/t17-,18?,20-,21-,22-,24?/m1/s1 Farneside B 484.28001 15.963 3165562.043 3435195.845 3826194.172 4163777.244 4208261.243 3659448.168 2106792.297 6161090.27 5388233.171 4551731.89 2389028.678 3791672.777 2329993.498 6150489.404 4474099.357 3291423.344 4115881.679 4260069.315 6616824.301 7413831.83 5288456.198 3718409.872 1119541.803 833390.1262 305593.3752 7833523.215 3332979.225 + unknown 561.59702 1.435 23465456.59 28729085.24 28052708.8 27807511.25 77493.94572 21938212.28 28535676.33 5523553.895 25589734.35 8271509.397 6200097.055 25585461.91 13504418.71 3995028.88 2862112.989 4975532.181 59632450.37 19819218.76 3530827.987 2003935.583 1230872.964 3447310.839 13080321.08 11615402.93 3727629.522 6143448.172 7816849.89 + C6H3Cl2O9P3S4 unknown 509.72496 1.493 7726557.491 6560815.22 6803225.47 6768018.41 212947.7598 26778627.21 16963584.25 15313485.2 19151001.22 17891797.24 18372649.64 27672016.79 27441459.88 13836604.74 9275948.168 14380974.38 506730.5402 606459.2905 348019.9148 281944.875 279002.9302 353165.8895 479640.4199 432511.3728 320339.3798 454633.1029 406496.5013 + CH4ClN2OP3S5 unknown 347.78234 1.491 8272821.107 8285297.922 8249002.114 7129930.494 213764.118 12658347.3 7288557.151 6586734.344 15129115.35 8966593.373 8925608.308 9023476.306 11659044.96 7415240.898 5937323.685 8533961.719 508673.1463 608784.2174 349354.0866 283025.741 280072.5179 354519.789 481479.173 434169.4517 321567.4353 456375.9878 408054.8494 + C26H26N6O12 unknown 614.16021 8.629 1585074.128 1945371.333 2237449.659 1717599.709 59841.8796 2868479.922 3983368.042 7652322.32 2864636.665 3432860.001 4267121.38 2877302.037 5870099.478 6224814.327 6504396.164 6776541.778 62065.78003 62620.69314 60309.95103 64919.39175 59061.35234 62180.16705 60158.44079 57924.21631 58231.07317 60277.46103 57438.19263 + C27H31NO18 unknown 657.15357 7.015 1719503.241 2879064.579 3117375.248 2715233.803 32835.37095 7179874.917 6494637.314 7650433.863 7020258.257 5910784.033 5981886.815 6268859.049 6837425.775 6168590.029 6442314.568 6778292.779 32813.02548 52059.41737 31279.78146 32736.66909 30507.07976 30697.01776 30632.24812 37369.58066 29903.10109 29079.22261 28830.9856 + unknown 505.68376 1.46 16707918.04 17977834.85 19759891.91 17947313.38 123261.9317 36226218.07 35614096.42 13715316.75 38311632.92 19753068.38 18320740.83 38179909.18 28657612.72 11037750.03 7643771.43 13489316.11 400492.032 367582.5194 201446.6224 163199.9789 161497.074 204425.3003 309378.1139 275958.8865 180666.267 263158.2249 235295.0039 +CHEBI:134304 C26H48NO8P [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)* PC 18:2; PC 2:0-16:2 579.31629 [M+FA-H]- 12.113 1932979.46 2002649.359 1899194.643 2095179.856 122288.3094 4595589.523 3246434.551 5188547.151 6805594.625 1907235.229 1332044.168 7549448.567 1099824.167 3552238.328 2330484.629 4637180.62 151119.7832 162737.2858 137266.3375 142913.2055 114413.6179 101462.5472 220476.5215 180603.9721 513593.0749 179687.4336 186048.702 + CH2Cl3O16P3S2 unknown 531.70691 1.493 6103986.31 7328008.92 7543521.365 5858960.933 197146.6765 33667425.69 24585373.62 17081759.28 37984043.21 19899587.49 18777957.04 36871008.16 32134389.78 14313723.93 8986121.255 16859379.66 469130.2787 561458.9873 322196.2496 261024.0893 258300.4418 326960.3843 444050.291 400418.2988 296569.657 387308.0937 361797.7707 + C4H7BrClN2O3P3S4 unknown 465.74307 1.477 1505400.504 2231492.713 1935608.774 2102617.818 175103.0095 10754392.62 3794717.886 6080094.746 13405691.79 7104351.494 7538032.258 5809753.98 10459135.47 6815777.069 6199539.843 6637261.586 411256.1446 522179.1068 286170.3475 231838.0628 229418.956 290401.7876 439495.2932 392020.7225 263409.1549 373836.4028 334254.5645 + C7H15BrN3O6PS unknown 378.96074 1.49 996461.6986 727111.4207 978094.0485 1254517.247 266445.0991 921863.4289 822719.3826 737886.745 885822.4469 818716.761 764983.15 1030801.719 857811.3248 700782.9586 613944.3821 761313.1528 830069.8532 7498789.886 1431466.321 912376.9101 850657.7827 1512863.691 4062638.015 3677599.47 1733211.227 2745504.162 2531629.216 + C7H3O4PS5 unknown 341.83708 1.43 2371397.395 4135141.195 2434190.727 2444327.547 46880.64077 4283850.48 3869078.71 1872997.108 7453042.956 2881403.735 2140504.3 6774048.628 3429313.414 1497299.798 1864457.139 2067335.943 2214845.414 1306671.505 1433656.591 962232.3497 1204460.549 1394822.187 1226550.48 1207037.545 974451.1835 152014.576 133493.3058 + unknown 153.0161 14.246 4422236.789 5216664.476 4903245.149 5275325.519 7037504.099 1764955.396 2415309.889 1721261.178 1435241.646 2402319.018 1533461.912 1946858.836 1324657.665 2103730.879 1370666.201 2019141.773 5950134.786 3050168.949 6999265.846 2175298.819 5094127.94 1453601.325 3677814.211 5270678.715 1785466.716 4207204.153 3814331.198 +CHEBI:34624 C2H2Cl2O ClCC(Cl)=O InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2 Chloroacetyl chloride 111.94874 1.29 1058713.499 1002122.087 1003767.258 1014341.732 1634930.588 1475440.01 1947623.485 3596071.185 1518591.999 3118954.262 3100686.185 1356492.847 2225722.966 4219707.334 5641675.445 3749999.222 7370091.846 760519.0943 3756764.476 3280511.832 4681205.73 3543108.463 2230212.381 3232531.742 4427929.184 5848630.803 4347486.2 +CHEBI:189181 C18H15NO6 COC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC)C(=O)OC InChI=1S/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3 MFCD02331146 341.08989 8.884 1056253.13 1316192.815 1111539.233 1214016.176 43503.61256 7335139.862 1452099.388 831551.14 1974384.296 996078.489 802841.8676 2393509.791 1406869.968 672340.8154 1033883.414 1105695.81 601008.9958 942938.1031 358083.1012 393058.6862 433616.6035 388289.5608 479648.3588 915549.3909 678940.229 822316.6497 565337.0486 + unknown 165.01614 14.244 5026268.547 7322695.908 5392659.34 5689359.518 5377864.61 1682597.604 2988083.319 2125587.534 1659764.347 2192353.662 1602717.073 1547249.988 917199.5062 1653087.2 2502414.03 1301049.634 7311430.234 3114753.211 3390221.79 1763968.23 4252278.081 2112404.136 4139251.314 5719600.813 1865191.195 4573866.269 2134771.01 + unknown 198.85859 16.167 5539702.137 6261386.247 5969453.484 5414328.014 4806824.319 5172823.228 4345320.959 4590641.202 4135188.675 4732339.81 4240685.703 4450268.313 5088502.569 3977149.156 4323390.731 4119722.06 4655424.78 5163550.483 4489101.163 4494325.857 5390845.457 3908663.682 5296798.363 7271396.091 4438177.739 4708612.195 3918847.989 + C3H2ClO5P3S5 unknown 405.74105 1.475 5251457.425 6412025.331 5606720.294 6906456.988 175233.4348 11504733.93 7264167.077 6354070.382 13775492.64 7875511.518 7202742.21 13392385.93 10344052.17 5353990.706 5251581.159 6374372.852 411562.4683 522568.0513 286383.5012 232010.7471 229589.8384 290618.093 439822.6508 392312.7187 263605.355 374114.8545 334503.5337 + C6H4Cl2N5O11PS2 unknown 486.84578 1.494 3030445.427 3408710.757 3046249.359 3913625.658 164846.0339 570344.6249 509005.524 456520.7011 548046.5494 506529.1554 473284.8859 637743.2941 530716.4413 433565.0826 379839.212 471014.3075 4538328.835 16144690.05 2616560.584 1966764.803 1864229.456 2980725.82 8528623.046 7242730.993 3380211.282 4396388.965 4628082.223 +CHEBI:189193 C20H36O4 CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3 Bis(2-ethylhexyl) 2-butenedioate 340.26114 15.631 3516682.669 3100949.47 3560161.873 3023395.307 397548.4681 498431.9403 640001.3025 385431.1057 349984.7915 289132.8536 408143.2759 421471.0971 460045.7637 338189.1778 497642.8926 275564.4267 5062994.323 6115143.84 5998932.455 3668364.875 3191783.075 582087.5052 7180100.411 990780.6076 3258075.396 3908011.277 722404.3747 +CHEBI:189195 C14H28N2O4 CCC(C)CCC(C(C(=O)NC(C(C)C)C(=O)O)O)N InChI=1S/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/t9?,10-,11+,12+/m1/s1 Valinoctin B 288.20515 9.579 198966.3372 201626.2651 246683.1427 226476.4618 76569.29291 85606.9784 467662.4033 155281.022 78896.45845 80142.51215 111266.6882 150851.2794 76544.37281 82180.63157 101447.2376 96867.75926 146802.8091 244644.3737 224384.6225 186392.8995 261821.5078 187596.9258 125508.8269 7176832.136 184759.6814 212074.2281 294748.004 + unknown 703.53952 1.459 3652457.076 4451503.574 4130240.899 4617711.934 97656.77516 8996145.008 10821266.45 2994742.886 9937090.485 3371759.451 2628185.013 9002466.189 7156541.415 1658491.294 804695.2614 1798342.397 211689.6912 291224.7355 159600.1883 129298.5063 127949.3452 161960.1066 245111.1101 218634.0467 143136.5286 208492.4619 186417.2578 + C2HCl3N6O2S5 unknown 405.78294 1.44 3426383.253 3227250.697 3626789.662 3772044.2 76970.16908 5299018.137 4595887.868 1871828.398 5978987.926 2618921.501 2457951.013 7126045.959 3048021.487 1309697.842 2872777.023 1679328.485 4649596.27 387137.82 272014.0819 1475107.362 121591.9108 145659.871 220442.2646 1378797.581 128730.7642 187509.0462 167655.5683 +CHEBI:189197 C11H24O4S CCCCCCSCC(C(C(CO)O)O)O InChI=1S/C11H24O4S/c1-2-3-4-5-6-16-8-10(14)11(15)9(13)7-12/h9-15H,2-8H2,1H3 1-S-Hexyl-1-thiopentitol 252.13962 12.2 4381237.97 3839931.298 3690048.08 3858858.469 4281635.815 4966122.559 1683473.998 890926.5331 1138366.281 2191083.95 1981588.896 1651292.849 1220554.486 1559687.65 3254581.769 2600472.871 3911599.008 1580675.632 1534551.304 7125599.396 3888499.84 134429.1481 2154075.969 3646341.099 2139783.243 2346871.049 176386.3158 +CHEBI:189199 C12H2Cl12 C1=C(C(=CC(=C1Cl)C(C(=C(Cl)Cl)Cl)(Cl)Cl)Cl)C(C(=C(Cl)Cl)Cl)(Cl)Cl InChI=1S/C12H2Cl12/c13-5-1-3(11(21,22)7(15)9(17)18)6(14)2-4(5)12(23,24)8(16)10(19)20/h1-2H 1,4-Bis[pentachloroallyl]-2,5-dichlorobenzene 565.63991 1.431 5867187.568 6559448.227 6986685.438 6216364.439 83660.02262 12292653.02 13185645.97 3967902.758 13979435.7 5898681.454 5581481.323 10677757.32 11056827.65 2822786.082 1910499.027 4495948.988 2346142.875 286228.5084 550943.2909 98025.78049 94117.63367 658591.7739 239601.9791 381652.1106 661189.0015 658141.2761 777300.6383 + unknown 561.8072 1.265 665670.0934 829077.3581 1884250.243 1078060.299 34136.54655 123214.5026 129227.9862 33076.97657 80979.01823 68027.43291 72117.46298 97829.25861 125308.7854 33584.60262 29146.34111 59292.02479 6652261.542 963761.0051 5407208.852 5096734.609 6150821.82 5717865.555 4132665.168 4314531.732 7083790.586 6734563.341 5656669.913 +CHEBI:189201 C18H22I3N3O8 CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30) 2-({3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl}amino)-2-deoxyhexopyranose 788.85328 1.383 4684741.251 4133442.721 4234765.469 4338590.118 35419.76622 1814010.152 836049.4804 1773382.574 1803284.232 2488412.323 2191523.881 1273210.828 1763992.361 2072699.516 897483.8123 1478372.558 7080498.647 142765.6169 1882862.1 2133881.291 1256570.439 1526231.969 101814.7074 134212.2846 1334868.543 817458.8393 1200254.789 + C7H17N7O11P2S2 unknown 500.99046 13.751 6959837.863 6134929.934 5902799.928 6302277.289 231475.3312 282107.7676 229702.7757 175999.829 281733.4686 37800811.94 36829651.93 1552483.537 700800.7415 519158.4078 327457.7427 463767.5512 277690.4009 221400.8961 193361.8389 186376.8525 231171.9855 399971.2019 157565.7004 312500.0706 489342.6732 190975.8319 304375.9301 + C5H7PS unknown 130.00004 16.116 6337339.606 4120574.119 4354710.116 4529146.261 3340970.543 3992162.811 2649558.492 3039874.015 6940536.954 3095059.982 4063359.952 4822829.709 5207495.406 3177707.996 2701367.578 3023782.096 2960168.786 4182687.15 3395807.846 3510851.918 3072777.098 4158518.497 2802037.01 4946051.743 3418456.15 3154550.981 3511651.422 +CHEBI:189203 C16H18N2O2 CC(C)C=C1C(=O)NC(=CC2=CC=CC=C2)C(=O)N1C InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/b13-10+,14-9+ Lansai D 270.13704 12.524 2069184.366 1872580.736 2238695.583 2428272.458 107772.6808 314664.7024 346829.3827 291374.9334 201176.2578 276083.3635 399411.5806 353368.0328 551547.0574 398655.8471 1437137.761 853280.7351 4226665.888 3260220.706 3539048.996 1977046.097 3212601.062 3583364.688 4235799.457 1958607.111 1329547.635 6180277.498 6932906.38 + unknown 467.73972 1.498 2563075.373 1504240.022 1372555.278 999205.3807 256663.1199 6923833.808 1950918.696 4503068.382 7893236.684 4680044.836 4448137.126 4478603.964 5930504.044 3578660.307 3759517.401 4748057.638 610755.6216 730957.3659 419463.8027 339824.4307 336278.5436 425666.1781 578104.2576 574617.5466 386100.8198 547963.269 489944.8595 +CHEBI:189205 C49H74N10O13 CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC2(C(O2)C(C)C(CC3=CC=CC=C3)OC)C InChI=1S/C49H74N10O13/c1-25(2)23-35-45(66)58-38(47(69)70)28(5)41(62)55-33(17-14-22-52-48(50)51)44(65)54-32(20-21-49(8)39(72-49)27(4)36(71-10)24-31-15-12-11-13-16-31)26(3)40(61)56-34(46(67)68)18-19-37(60)59(9)30(7)43(64)53-29(6)42(63)57-35/h11-13,15-16,20-21,25-29,32-36,38-39H,7,14,17-19,22-24H2,1-6,8-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+/t26-,27+,28-,29+,32-,33-,34+,35-,36-,38+,39?,49?/m0/s1 [epoxyAdda5]MC-LR 1010.54475 13.228 2076104.129 2301435.491 1970342.346 1858613.495 101603.7069 105783.8314 75337.87344 75859.57538 73291.35638 74819.90563 150820.2048 223851.2144 436245.3643 89295.9036 77603.90228 97661.82534 3167206.396 6907654.84 5170902.091 4887479.762 3928954.269 2551135.554 5633238.827 4046416.645 2164139.013 3967172.347 4503925.201 + C6H11O7P PMPA 226.02369 2.226 5464124.265 5370591.113 5744942.738 6040360.964 63626.12558 676702.1461 1410288.607 993243.7177 2496592.25 1115857.142 5864161.886 934871.5954 1548758.026 1166461.017 1347982.721 2518035.645 6712999.657 1320540.017 1531320.558 1036271.157 895457.9221 775470.4149 679954.3163 509415.5175 429997.4282 1178508.072 3114472.18 + C19H22N5O5P unknown 431.13594 10.616 1481983.432 1718034.226 1775803.492 1667006.796 47768.06776 5339637.308 3930657.803 2312328.937 5465551.261 1585532.514 1469968.111 2737021.499 6824156.891 1300729.32 1042025.339 2900960.477 60248.98574 198423.299 59890.54485 148157.7336 96543.95729 53323.86467 87203.91714 167496.1764 89426.2238 53696.21786 113724.7395 + C2H7N4O2P3S unknown 243.95045 1.252 9685956.63 6410604.555 9123332.106 11456202.85 824128.0592 5203655.816 3127760.364 637139.6458 4906091.176 3688419.94 3136407.041 6793380.789 3773974.73 2079326.788 458427.3512 721236.3219 81959977.33 896056.1112 2766515.152 4331048.012 2509089.736 1461019.048 1155172.63 1248751.219 616706.987 1400403.119 1488357.029 + C8H9OPS unknown 184.01095 16.175 5331443.95 6958783.909 7004604.494 6657353.316 7021786.768 6727473.874 6148024.962 6242520.147 6871000.396 6105501.706 7102309.525 7621104.515 6807665.196 6925392.929 6351869.833 6634428.793 6403326.549 6613120.551 6218036.089 6509990.54 7561246.052 7830186.004 6641683.679 8178847.309 6511429.763 6757760.03 7300038.91 +CHEBI:189207 C6H7PS C1=CC=C(C(=C1)P)S InChI=1S/C6H7PS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 2-Phosphinobenzenethiol 142.00012 14.254 4826480.575 6776253.478 4646473.003 3992958.945 4710561.748 1705613.121 2347839.654 1526303.298 1009245.751 2376025.764 1368324.019 2015332.815 1541353.309 1166498.599 1571693.09 2000222.794 4957082.342 2676726.377 3966160.523 2782956.477 4059996.766 1418185.665 3740542.506 6249372.832 1507735.328 4773626.102 2047764.063 + C3HBrClO17P3S3 unknown 611.64766 1.446 1102745.931 1024976.641 565980.4258 992749.3386 159736.4797 5880831.503 3815980.183 2977090.217 7525674.668 3544891.297 2936852.947 6734864.311 5920458.614 1588986.773 812732.8152 1944843.783 346259.2944 478946.7313 261056.8719 211492.6301 209285.817 264916.9731 400926.4672 358136.3585 234127.383 341029.6097 304921.3582 + C14H35N4OP3S2 unknown 432.14578 15.684 2271099.361 2511439.357 2702020.699 2892708.742 3028869.464 3091870.348 4008550.634 3626744.609 4175838.632 3692193.211 322966.8256 1708379.027 2107989.09 2430907.084 3642795.062 268442.6872 2428510.157 3269271.215 6630465.098 5292996.334 4142048.065 1064156.596 2905087.628 1355566.256 3506019.399 4169772.929 1235887.456 +CHEBI:189209 C22H38O4 CCC(=O)C(C)C(C(=CC(C)C(C(=CC(C)C(C(=CC)C)O)C)O)C)O InChI=1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3/b13-9+,15-11+,17-12+/t14-,16-,18-,20+,21+,22+/m0/s1 Pestalpolyol E 366.27691 13.072 745577.0198 891138.2081 978799.5748 1135552.65 64816.32536 5223875.713 4853543.629 2035264.34 6613922.271 2668928.227 1821322.032 4666860.973 2018181.695 1803879.232 251183.8136 1656172.211 95369.87584 86262.14296 74285.20085 75681.31222 69336.18534 225264.5907 73451.4224 159141.0306 191257.1093 86766.27401 72513.46298 +CHEBI:189209 C22H38O4 CCC(=O)C(C)C(C(=CC(C)C(C(=CC(C)C(C(=CC)C)O)C)O)C)O InChI=1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3/b13-9+,15-11+,17-12+/t14-,16-,18-,20+,21+,22+/m0/s1 Pestalpolyol E 366.27693 12.943 1098957.168 1087127.515 1213443.053 1000590.059 58251.17049 5897886.821 5332026.874 2160508.373 4932894.994 2343759.536 1404570.216 6567256.056 1781709.051 1737677.745 428315.2571 1817303.006 87492.02028 92610.93681 79398.01513 84036.90311 79627.87962 131450.1331 80842.05554 138455.3715 224566.315 78575.95505 84821.48631 +CHEBI:189211 C22H23NO6 CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C)CO2 InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9-,17-10-/t19-/m1/s1 Alloaureothin 397.15239 10.261 1855172.957 1568522.522 1476706.491 1451419.431 52441.53782 6544468.273 4661916.735 1495926.672 4924102.634 1054904.899 1154410.135 2289757.813 5564733.709 1096225.826 995700.7084 2076190.954 153937.285 171725.3604 102786.2187 84740.26649 109744.4741 94643.20321 53492.31167 162492.5636 112224.815 59909.57033 88602.09042 + C7H10Cl2N2OS4 unknown 335.905 1.317 768449.5739 1119125.481 1213745.648 1400752.434 900627.2854 658827.529 1084622.511 3063673.293 937324.4589 2444613.05 1977211.532 696299.551 1253237.399 3853701.523 5792644.114 2811862.331 6512600.43 319098.8402 1941636.298 2805858.769 3001202.392 2184715.187 549178.4876 1123610.934 2706303.799 2176841.525 1936582.831 + unknown 519.61285 1.432 7063104.046 8576398.124 9282053.447 9257300.107 87596.42403 6127789.007 5756102.653 1418903.769 6224857.567 3209813.413 1931784.668 4718264.499 3745755.036 1615207.366 869796.3896 1937089.772 5532950.593 7614995.278 1578262.432 1043464.609 1452086.27 1850759.445 5526374.672 6500203.929 2104137.854 4665445.079 3904450.686 + C2HCl3O11P2S5 unknown 527.6656 1.452 15935415.5 16960898.62 16825540.37 16417709.8 95967.19932 38202150.86 36743711.26 14571708.54 43420272.85 22919903.76 18255146.46 37633885.31 31832028.7 10507856.23 6476826.608 13830848.19 208027.2132 286186.2087 156838.9194 127061.4917 125735.6726 159158.0083 240870.4027 214851.4233 140660.1001 204885.2998 183192.0223 +CHEBI:189213 C57H72N2O12 CC1C2C(NC(=O)C23C(C=C(CCC(C4C5C(C3=O)C6C7=C(C(=O)C8(C9C(C7(C5O6)C8(O4)O)C(=O)C23C(C=C(CCC(=O)C9=O)C)C=C(C(C2C(NC3=O)CC(C)C)C)C)O)C)O)C)C=C1C)CC(C)C InChI=1S/C57H72N2O12/c1-22(2)16-33-39-28(9)26(7)20-31-18-25(6)13-15-36(61)45-38-37(48(64)53(31,39)51(66)58-33)46-41-30(11)47(63)56(68)42-43(55(41,50(38)70-46)57(56,69)71-45)49(65)54-32(19-24(5)12-14-35(60)44(42)62)21-27(8)29(10)40(54)34(17-23(3)4)59-52(54)67/h18-23,28-29,31-34,36-40,42-43,45-46,50,61,68-69H,12-17H2,1-11H3,(H,58,66)(H,59,67)/t28-,29-,31+,32+,33+,34+,36-,37+,38-,39+,40+,42-,43-,45-,46+,50-,53+,54+,55+,56+,57+/m1/s1 Amichalasine A 976.50569 15.284 615412.946 702212.7304 723296.048 687426.896 118683.9277 383490.522 741692.0868 300567.6286 255698.413 258717.5891 414910.8817 176659.6965 2174477.058 6409509.681 453517.9963 431763.054 528420.5417 963480.7645 347822.1057 316855.647 156593.2313 259187.4222 2881495.787 540730.2256 224596.3498 749098.6881 240801.2005 + unknown 557.64305 1.462 1155265.962 2026399.737 1236828.062 1128717.46 110089.2871 6132887.858 5155768.265 1416725.285 6381090.74 2136089.474 1755374.503 6246263.453 2765067.013 1491138.286 589174.9874 1373586.977 238639.5328 328300.0435 179918.6071 145759.2713 144238.3509 182578.9624 276315.7737 246467.962 161358.9879 235035.2699 210149.7104 + C8H16N3O4P unknown 249.08715 15.951 5110535.904 5407835.593 5175356.826 3163157.264 3560579.63 5125418.895 4011212.031 4130495.146 4926288.604 4519599.162 5430988.661 4129007.072 3073183.486 3537109.157 3849471.933 5236120.132 4531382.686 4524639.104 4448471.993 4738809.546 4676826.374 4634619.593 4967703.527 4794327.6 5095449.126 4547098.326 4748513.122 +CHEBI:189215 C22H36O6 CCC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)O1)C)CC)C InChI=1S/C22H36O6/c1-5-15-11-17-7-9-20(25-17)14(4)22(24)28-16(6-2)12-18-8-10-19(26-18)13(3)21(23)27-15/h13-20H,5-12H2,1-4H3/t13-,14?,15-,16+,17-,18+,19-,20+/m1/s1 Antifungal macrolide 396.2512 12.431 3786476.171 4389706.952 5133893.383 4274206.731 173812.8194 5015117.68 5659329.293 4922057.742 6269093.333 4950569.811 3991967.681 5085894.249 1717589.392 4657116.7 3470520.096 4457121.692 4060437.195 3864179.707 3616945.283 3895593.411 4145613.628 2996216.533 3158060.954 2722324.384 1095995.493 3455976.845 2899248.301 +CHEBI:189217 C16H26O3 CC1C2CC(C(O2)OC)C(=C3C1CC(C3)(C)C)CO InChI=1S/C16H26O3/c1-9-11-6-16(2,3)7-12(11)13(8-17)10-5-14(9)19-15(10)18-4/h9-11,14-15,17H,5-8H2,1-4H3/t9-,10+,11+,14-,15-/m1/s1 Conocenol D 266.18805 12.531 1051253.937 1065074.407 1264798.167 1506034.848 93944.98397 176149.3239 169867.687 143121.4452 139327.382 154533.5393 215607.544 174642.838 500873.4926 147688.4191 276786.0863 137054.0614 1174841.045 6262973.407 2483803.169 1417691.403 1870431.523 1940278.976 4207063.189 3201532.233 985690.9314 2206803.382 2223890.777 + unknown 521.65787 1.479 3698829.168 3716930.148 3265035.906 4179449.681 152304.8227 5300179.272 5286366.123 3044584.266 6163520.07 4280431.598 3593335.199 5732066.926 5915806.882 2741297.435 2002991.657 2790487.884 330149.7599 433752.7419 248911.3361 201653.045 199548.9027 252591.848 343049.1552 309341.446 229113.6215 325163.3836 290735.0498 +CHEBI:189219 C12H20O6 CC(CCC(C=CC(=O)OC(C)CC(=O)O)O)O InChI=1S/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/b6-5+/t8-,9?,10+/m1/s1 Ficiolide J 260.12595 12.004 2199655.419 1976410.561 1880028.894 1959031.736 61725.57748 107457.5799 242792.447 75194.54768 73498.16903 66089.8337 80781.68246 81257.75611 669916.6994 72487.99718 76386.39431 79458.15722 2001347.032 6106869.752 3668885.226 3032826.708 2342260.3 3508678.13 5106415.897 5291295.828 2226536.988 3387388.312 3151874.645 +CHEBI:189221 C7H16NO7P CC(=O)NCCOP(=O)(O)OCC(CO)O InChI=1S/C7H16NO7P/c1-6(10)8-2-3-14-16(12,13)15-5-7(11)4-9/h7,9,11H,2-5H2,1H3,(H,8,10)(H,12,13)/t7-/m1/s1 PL1B 257.06645 1.484 1701111.081 1806077.23 2088388.198 2200596.361 144551.2386 775629.8589 956311.2603 5430047.207 6104648.615 4396657.544 3013949.466 1868958.656 2971851.924 4082251.941 6024231.05 5649468.074 368344.0997 411671.1144 237016.0349 204493.9765 189390.2014 320724.3783 325585.0957 293593.3897 405242.0402 1268075.653 265276.173 +CHEBI:8182 C21H21NO6 COc1c(O)c(C2CCCN2C)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1 InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3 Phyllospadine 383.13714 9.544 1447168.921 1537529.566 1553916.533 1428394.019 48965.0839 5975489.217 4533952.84 1551217.878 4420558.391 1040262.76 1109626.06 3250632.467 6099709.365 976775.8263 1006009.035 2274201.178 45483.32508 92500.47081 93462.40938 73888.46278 44420.69423 238297.7803 52439.19419 146293.6009 85882.75924 76989.45026 55764.07115 + C32H73N7O9P2 unknown 761.49788 1.461 1620642.065 2086231.834 2184587.591 1839363.669 117042.1497 6067520.263 5339106.516 2897826.67 5036578.81 2067028.769 1359545.387 4514312.79 3788243.194 2086916.337 919778.1587 1416644.174 253711.1888 349034.3504 191281.6504 154964.9279 153347.9514 194110.0246 293766.9321 262034.0348 171549.8692 249879.293 223422.0468 + C5H11ClN5O4P3S3 unknown 428.88732 1.477 4989758.004 5874710.42 6149059.39 5940820.503 163050.5809 564132.6042 503461.5902 451548.416 542077.3925 501012.1934 468130.0104 630797.1874 524936.0387 428842.8232 375702.1184 465884.1625 6452296.882 26077914.76 4911722.984 3833929.634 3821912.948 6043871.623 15026084.67 13318032.95 6243977.074 8256091.025 8431957.172 + C21H42N3O11P unknown 543.2564 12.625 1190027.212 1240856.944 1458339.397 1324790.94 88288.08142 3716103.931 3008197.924 3347503.873 4774214.966 3001263.742 840074.0176 6008827.958 605206.8682 2340766.958 2375277.566 2519887.741 183902.4211 393475.325 266701.4321 329653.1706 181121.9048 184442.3134 176235.3411 294303.1007 415826.0769 201301.4361 199871.3521 + C7HCl4O11P3S3 unknown 589.66552 1.474 5310416.892 5514814.66 3387411.085 4916914.567 146564.7188 24930876.61 15736269.82 11686789.96 29081543.68 14519109.73 13445127.86 26396444.83 22537250.75 9304487.114 5960414.059 11513028.04 317706.9897 417405.3555 239530.3008 194053.0925 192028.2517 243072.1006 330120.2292 328129.1803 220478.7276 312908.5413 279777.7515 +CHEBI:189120 C16H24O8 CC1CC(=O)OC(C(CCC(=O)OC(C(C=CC(=O)O1)O)C)O)C InChI=1S/C16H24O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4,6,9-13,17-18H,5,7-8H2,1-3H3/b6-4+/t9-,10+,11+,12-,13-/m1/s1 Macrosphelide I 344.14732 8.537 3089999.606 2954499.943 3267719.484 3226311.668 64885.09691 2964212.418 3140644.684 2800573.619 2566001.796 4679903.737 5946975.948 1907309.573 3314828.812 2898465.017 2974850.946 2643881.375 4002892.076 2731705.824 3280626.944 3170204.446 2680046.025 2882199.971 2119188.757 2172920.411 1895483.647 2541195.879 3635787.008 + C6H7BrCl3O3P3 unknown 403.78638 1.435 3218473.222 3334553.935 3375412.622 3801297.873 64023.16983 5167846.897 4388992.624 1862650.734 5925560.826 2888822.666 2414864.448 6392621.711 3450338.14 1484706.326 2388367.061 1582964.364 3874428.68 219044.3635 127287.5736 1217625.495 101139.177 96600.76735 183362.1092 1342361.292 107077.2181 155968.522 139454.5582 + unknown 168.9999 16.092 4393116.668 5853200.686 4772336.331 5025010.702 4963616.794 5454261.746 4704060.943 5410667.629 5321803.131 5213040.137 4791461.429 4511395.996 6304826.704 4708232.647 5876036.88 5172753.953 4795607.624 4644152.326 6107965.403 5554407.174 5740759.969 5316782.097 5517114.931 6445408.755 5106542.423 5262868.52 5307790.199 +CHEBI:139416 C27H46O9 OCC1C(C(C(C(OCC(COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)O)O1)O)O)O InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9- NCGC00380867-01 560.31874 13.141 2905943.777 3351122.085 3134264.492 3219528.759 2915983.35 3599971.49 3916241.135 3530708.16 3429722.907 2897497.538 2198556.483 2118259.987 1157769.783 2800719.18 2087647.1 3158750.416 2270662.443 3012185.973 5282511.932 4564708.047 3416025.288 2228010.026 5851999.302 4236787.62 2696151.472 2559455.618 4360681.828 + C31H7N6O17P3S3 unknown 923.82423 1.336 3887112.455 6023983.265 4573985.464 4266029.445 31291.79516 1117030.411 1043280.052 536242.9919 1006226.071 639339.1046 550685.3564 829691.1024 864999.6034 254908.8015 263302.7062 515470.266 5830489.449 271415.022 2115840.892 2473361.396 1692984.478 1901409.954 322447.254 558103.0872 1750672.824 915354.9743 1281955.561 +CHEBI:189223 C16H11NO4 C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC(=CC=C3)C(=O)O InChI=1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21) 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid 281.06862 12.393 1152187.699 1633529.975 1011381.731 1994240.741 126286.5748 371542.5093 265878.648 574174.9295 1098557.064 1229101.841 313998.5585 488474.4295 510274.8851 448466.97 1011316.562 9476225.487 787203.7041 396036.1893 270499.4223 274741.4407 1027847.421 5811520.59 1248867.487 1100829.762 377391.2312 1592094.585 1230561.787 +CHEBI:15882 C6H6O Oc1ccccc1 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H Phenol 94.04026 8.926 1315644.944 1413518.426 1410561.938 1448267.159 53236.76687 5784572.999 4651675.787 1249261.045 5715161.805 2193802.462 1786674.431 5097848.78 2557860.238 922003.3089 639620.1256 1222484.362 698377.6883 55005.0266 706426.3457 52632.91371 673578.8251 657807.276 642472.4065 644650.2472 706415.7037 660412.1593 637480.8022 +CHEBI:189226 C8H12O6 CCOC1=C(C(=O)OC1C(CO)O)O InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1 3-O-Ethylascorbic acid 204.06296 15.925 396120.0651 493469.6328 395169.2066 430308.6291 583655.6502 241415.8178 274941.6504 223186.0478 94364.48943 1872756.97 1206041.634 5779977.633 447396.7631 444798.3342 409136.3905 282310.4251 248948.4868 126399.2998 103728.0666 231123.6213 158513.6027 194390.499 501434.1288 881042.0865 298875.2267 249634.7289 189482.4639 + C30H13N3O9S unknown 591.03786 12.322 3371071.301 2579226.996 2822509.432 1247848.23 244595.3287 2540052.693 2957936.749 2950229.195 2145602.058 2522359.21 2332743.243 877312.8158 1032818.306 2654358.995 4669444.725 3645688.032 2778273.016 2219867.57 3490274.143 952780.6428 2172579.186 5623589.948 2265898.039 5736115.423 684502.1045 4280811.182 2835492.412 +CHEBI:189227 C14H10ClN3 C1=CC=C(C=C1)C2=NC(=NN2)C3=CC(=CC=C3)Cl InChI=1S/C14H10ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18) 3-(3-Chlorophenyl)-5-phenyl-1H-1,2,4-triazole 255.05337 12.069 4361248.579 5013399.965 4765729.113 4901707.347 979424.2939 2365129.609 2752069.99 3665538.041 2896509.485 3105738.103 2894028.571 3908774.51 1038642.568 4133821.925 3565867.11 3533679.989 3169563.326 4134167.019 5720446.9 5113845.845 5516261.027 4271559.295 5710924.675 4802206.959 1220039.942 5313055.571 4561586.334 + C4H5ClNP3S unknown 226.90398 2.041 2632909.534 3652344.618 3912798.098 3204153.257 3596331.778 1916155.457 1890928.832 2190363.207 1965643.464 1940886.384 2035341.386 1364247.535 1874629.643 1667505.235 1814473.532 1680565.696 4265603.663 5665630.213 3486490.494 4460388.234 3757848.57 4072735.479 3860944.544 3647111.252 2828425.993 3334895.5 3025434.261 + C7H3N5O3 unknown 205.02269 16.272 3267085.299 3830400.754 4957980.311 4351137.544 4774221.414 5290478.842 3782327.655 4105766.936 5373632.934 5113988.86 3632419.784 5447706.873 5579331.005 4412969.209 5335388.518 5480380.97 4126289.505 3345175.01 4328428.754 4784191.981 5632240.628 5189040.412 4165262.662 4636935.674 5661472.001 5327407.352 5355507.822 + C7H6N6O3S unknown 254.02235 6.915 3829744.301 5016397.628 5303057.911 6118342.87 34290.05248 48946.198 45647.38862 46195.13311 59895.7925 31113824.27 22993758.66 65101275.33 717950.427 7417492.164 15784949.91 2680856.461 33932.01786 32938.38529 34456.84638 33771.93447 33021.43973 452232.2141 31952.59876 31928.49604 32362.93479 108958.9321 41342.69499 + C39H78O6 unknown 642.57927 14.95 3445933.424 3733932.508 3934446.159 3646754.343 4985274.75 2649411.159 2552219.687 2383900.582 1349534.923 2385606.269 1503249.915 1441273.32 2094818.922 824440.9549 1891321.995 2425766.677 4208176.198 4401822.887 4997810.67 3983206.831 4188583.348 178072.8218 3805339.165 761379.5991 1575861.203 3847558.369 136480.7926 + C3H6O6 unknown 138.01637 14.25 4537516.795 4729699.086 5663319.054 4962165.645 5600780.391 1291162.899 1639843.137 1151485.423 968603.5935 1431183.331 1424519.03 1833929.982 1610650.982 1043938.152 1564106.481 1287035.311 4752551.362 2202434.683 5075757.772 1338522.325 3119489.974 1645710.005 3758917.993 5353593.619 2767322.35 3765414.157 2007615.04 +CHEBI:189229 C18H14O5 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)CC=O InChI=1S/C18H14O5/c1-22-15-10-16-17(18(21)12(15)7-8-19)13(20)9-14(23-16)11-5-3-2-4-6-11/h2-6,8-10,21H,7H2,1H3 Hoslundal 310.08428 12.613 756013.7593 744181.0817 1069257.622 1039735.662 93245.03389 5586676.305 4907982.497 1451886.263 2534113.296 1231440.513 425536.7888 656917.1643 1763646.852 1774197.51 674702.462 1068875.51 338951.7082 285930.4052 297483.4672 400362.5243 533482.7547 201984.0974 172510.1066 301129.791 425471.6289 175623.522 436839.3452 + unknown 677.51492 1.456 5570777.305 4391100.079 6307702.279 6795424.654 81818.16557 4770071.822 5231475.469 1265234.361 4305638.016 1162951.268 1514938.127 3412304.342 1890392.388 756428.4262 665785.8488 1182733.181 13987136.74 3127402.786 133715.194 108328.0354 107197.69 135692.3654 2135434.94 183174.5581 119921.7175 174677.8013 156182.8971 + unknown 623.59728 1.458 3505481.672 5224237.813 4368027.186 4724488.713 111827.6379 9686031.783 12432830.87 3845558.508 9728177.568 2393901.803 3803126.249 8148084.53 8464433.328 2020799.934 1565510.25 2978680.329 242407.7398 333484.0233 182759.5888 148060.8644 169905.7143 185461.9521 280678.9025 250359.7828 163906.9063 238746.5643 213468.0525 + C33H72ClN9O2 unknown 661.55204 1.461 3022323.689 2091265.652 2356346.461 3141559.568 113551.5859 4217933.268 4478463.355 697617.6436 5445814.435 2093751.372 1588063.099 3978769.999 3310415.018 1575693.943 971886.0007 1786606.754 246144.7258 338625.0519 185577.032 150343.388 148774.6347 188321.0552 285005.8812 254219.3584 166433.7143 242427.1092 216758.9009 + C2HN2O7PS unknown 227.92465 1.95 1449260.665 2173872.323 2149915.677 1811425.29 1298341.468 1010097.71 2206366.305 2052613.706 720500.596 1452974.929 1556489.977 536290.8816 1258803.231 2291558.062 2848862.939 1995818.288 3765831.207 5444720.163 2546790.24 2487049.332 1864526.969 3182032.528 5899607.454 3639239.174 2522065.67 3719088.019 3687381.464 +CHEBI:183317 C24H44NO7P [H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*] LPC 16:3 535.29001 [M+FA-H]- 12.228 1135236.01 1546477.303 1258910.73 1293562.694 113864.4009 3936637.066 2831873.677 2890639.3 5443886.546 1740331.869 1203467.757 4174233.757 778552.3671 2181018.405 2049118.404 2262907.138 307562.0571 169395.3071 195645.7223 196166.1454 108155.3474 108339.6703 228902.3509 271543.3968 431749.5923 144040.6373 212288.0001 + C3HN4O4P3S5 unknown 409.78261 1.524 1039024.026 1440174.981 1043305.455 1016581.02 301860.9069 5441244.684 1531429.724 5194600.539 5578623.591 5625871.416 5799067.596 4923262.809 5986113.361 4530207.891 4444827.631 5687227.545 718308.2863 777712.5255 386261.0482 368824.5887 376390.3859 446825.6693 590648.8285 613100.0174 454092.289 593026.3418 553966.2401 + C18H31ClO4 unknown 346.19111 12.607 328071.0739 333256.5046 473825.6376 523395.4386 74092.97186 150960.6521 157297.874 152819.2761 164388.8146 144916.7442 212927.1335 169018.9083 492055.4388 161826.3547 136574.8545 146233.5492 149519.4309 5378600.251 714758.705 280585.5573 292434.2995 748762.3214 2066679.953 1516220.658 338081.8915 586522.0573 825838.6798 + unknown 603.59195 1.459 1239834.765 2432927.736 2933100.643 2428122.74 99618.09026 3794103.152 4481341.673 1698438.915 5347093.415 2567969.562 1771324.501 5013760.739 2506627.898 1838794.398 475090.0967 526620.6853 215941.2158 297073.6228 162805.56 131895.3063 130519.0489 165212.8742 250033.8625 223025.0401 146011.2481 212679.7742 190161.217 +CHEBI:189231 C21H18O6 CC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(=CC2=O)C4=CC(=C(C=C4)O)O)O InChI=1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3 Desmodol 366.11028 12.38 3455081.325 4475193.142 3927903.301 4612334.532 228133.1723 4055769.206 4295302.191 4382406.922 3062757.798 4926803.945 2818288.909 3107663.323 818952.7543 4586789.682 4622685.373 3708159.776 3637066.198 3827451.526 4181625.68 4458339.873 4887771.584 2559504.73 4570939.053 4425186.559 807190.2926 4683439.655 2002020.989 +CHEBI:189233 C39H57N9O9 CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)N InChI=1S/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/t21-,22-,26-,28-,29-,30-,32-,33-/m0/s1 His-leu-asp-ile-ile-trp 795.43059 1.458 5317654.326 4639743.4 7852807.18 7265385.639 94770.21903 4888144.621 6795359.801 1645177.101 5472001.599 3557409.679 600727.7032 4790610.278 2158636.042 921060.6828 261091.9885 613539.7221 27103489.01 5333126.554 192395.3667 941307.9081 124167.3959 157172.8613 3604529.21 3930153.207 138905.674 1488072.132 2348769.187 +CHEBI:189235 C46H72O14 CC1CCC2C(C(=O)CC(CCC=CC=CCCC(OC(=O)C(C3(C(CCC(O3)C(C(=O)CC(CCC=CC=CCCC(OC(=O)C(C1(O2)O)O)C)O)C)C)O)O)C)O)C InChI=1S/C46H72O14/c1-29-23-25-39-33(5)37(49)27-35(47)21-17-13-10-8-12-16-20-32(4)58-44(54)42(52)46(56)30(2)24-26-40(60-46)34(6)38(50)28-36(48)22-18-14-9-7-11-15-19-31(3)57-43(53)41(51)45(29,55)59-39/h7-14,29-36,39-42,47-48,51-52,55-56H,15-28H2,1-6H3/b11-7-,12-8-,13-10+,14-9+/t29-,30-,31?,32?,33?,34?,35?,36?,39+,40+,41?,42?,45-,46-/m1/s1 Tartrolon A 848.49208 14.142 1062732.112 918227.4068 1006054.819 849580.1399 112199.9395 121956.4745 100490.6106 98553.80681 95586.14105 100230.9097 118824.271 157974.5199 243723.3959 128209.2501 121358.3552 113753.1463 1683906.375 5245638.268 2959039.017 2400429.395 2236035.284 1337518.864 2769289.938 1927255.687 404836.7245 2334308.072 2532346.634 + unknown 486.67347 1.456 1984048.463 2781532.896 2786551.05 3030826.372 97210.16901 4593663.874 5177619.686 1586233.408 4688749.632 1670517.533 1331804.607 4558366.748 3310700.848 1477427.665 505515.3586 1073993.556 210721.5871 289892.9 158870.3012 128707.1955 127364.2044 161219.427 243990.1625 217634.1846 142481.9335 207538.9795 185564.7302 + C3H4ClN6O15P3S2 unknown 555.80731 1.225 3014678.462 3609112.893 3180319.944 2954809.951 39290.68756 81107.6563 56352.06752 40725.91737 72542.06809 75053.59126 43184.18489 255842.5763 42171.71779 38537.10958 36293.95211 40603.01621 1187904.442 4617634.258 4699540.294 3795303.447 3530822.346 4442615.982 5126467.632 4863732.399 4065162.737 3598107.142 4039039.185 + C8H2N4O16P2S unknown 503.86619 1.228 6115331.89 8667148.796 7034469.965 6715135.838 36523.53966 566240.5274 109236.3105 25609.41416 322056.9992 126477.9682 77818.96513 292041.6211 27859.67515 39477.44667 23976.67842 47738.37905 5084047.747 994493.7515 7649312.078 6674876.915 6773648.074 8799842.478 1263923.518 577488.1435 6882349.139 8049592.725 9998564.692 + C20H3ClN10O15P2S2 unknown 783.83867 1.402 5366309.173 5998392.784 4729645.002 5749413.201 29051.38454 2377213.159 3221175.504 3720226.281 2261100.481 3566505.489 4016712.311 1613638.066 2880546.296 3282371.961 2357146.727 5038384.575 8202559.527 165838.5822 1113175.391 1347861.74 785635.8947 1642071.933 93320.75671 103076.7111 843295.3973 751842.3654 1230914.081 + C17H34N2P2S unknown 360.19152 12.913 1405611.332 1340166.208 1408536.82 1365798.439 57244.91304 246463.9195 166980.9518 170073.7678 163098.8823 80055.64398 150823.2375 137995.4646 387655.4524 156128.6381 109758.7318 187313.279 1024962.575 5015436.494 3384061.072 3140040.351 3207087.548 1945011.626 4327282.382 2340053.768 515480.9383 2526514.031 3194007.546 + unknown 625.59324 1.463 3331533.716 4964375.894 3116817.186 3755742.047 233654.3185 7061250.945 9578772.365 3354049.185 8795908.656 3936284.073 3815764.959 4646175.207 4948312.622 1469629.298 1420868.802 2297802.448 506490.312 696786.444 381860.5844 309360.5571 306132.5443 387506.9421 586454.6447 523105.4282 342469.5111 498840.5978 446023.302 +CHEBI:18402 C27H46O5 C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 Trihydroxycoprostanic acid 450.33347 15.581 2663836.32 2660682.661 3290006.244 3071717.087 500436.0428 1509690.987 2563638.022 2721077.725 2795708.841 3006393.751 1959835.934 1991049.748 1396700.395 2615876.387 3572781.079 4420589.325 4934752.677 1685266.228 1845724.498 2511835.063 3421027.726 211994.3017 1419801.31 670657.3817 889190.7256 3157804.15 545213.2211 +CHEBI:3908 C15H8O5 Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H Coumestrol 268.03847 8.23 62604.88475 116441.9724 127101.8388 120772.3482 47090.22068 52407.55216 52210.57326 50847.04624 55318.36188 1375704.966 1024225.949 4919376.19 54873.66639 172269.0721 375314.4163 60892.00919 51592.33451 55130.34781 51270.41113 50043.31556 47353.84039 50100.06835 49566.12377 52242.30855 49488.36208 50724.60565 49663.46454 + C34H43N4O13P3 unknown 808.20399 6.209 1295718.643 1887251.226 2164803.913 2061632.728 27575.28314 4857640.922 4870642.5 4828890.366 4718978.743 4283077.744 4162197.366 4293173.73 4887195.042 4915982.806 4551235.907 4813872.137 28394.23363 46226.70653 29987.80502 29497.89931 28443.13197 40119.35128 29403.54778 28006.79092 27767.64367 28622.52322 28581.26793 + C32H52O17 unknown 708.32002 9.733 1067756.95 1190929.025 1202460.836 1159350.071 38281.48828 41405.43478 44868.42846 41112.92975 42544.82831 42656.21129 38204.24437 49542.81818 53038.61341 42053.36134 38808.12406 38985.13301 656154.7095 4840167.446 2086239.334 1707229.501 1655407.769 2081259.136 3383510.352 3229166.536 1692939.096 2155686.376 2319435.885 +CHEBI:144069 C25H30O9 CCCCC1(C=2C=C(C=C(C2C(=O)O1)OC=3C(=C(C(=CC3O)O)C(=O)O)CCCCC)OC)O InChI=1S/C25H30O9/c1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2/h11-13,26-27,31H,4-10H2,1-3H3,(H,28,29) Lobarin 474.18825 12.62 2445662.934 2398545.425 2307840.883 2883511.802 78828.92388 4249117.223 3695661.537 3471781.011 4136283.067 3264418.282 1949628.025 4139757.957 650150.8218 2932900.107 3720648.029 3377881.093 4245906.829 3777255.913 3102093.601 4802227.657 4118520.535 3177034.25 3872941.769 3357932.422 1506187.527 2963004.262 3091668.691 + C27H60N5O5PS unknown 597.40547 13.865 121841.4642 183330.2762 192690.9747 167555.8215 102578.1931 185581.5207 104754.5165 87744.54206 83430.49761 92759.73058 110712.8473 2453651.832 4753021.505 122820.4459 218424.3155 109151.5108 270488.1787 97088.04667 90286.79854 95151.75679 103700.4853 790424.1133 73789.76867 141642.9373 231757.708 94168.29997 264143.9404 + unknown 720.86513 1.38 5506623.915 6014449.355 5621502.063 5561416.122 48506.02463 2141451.677 1964109.134 2781312.935 2204165.575 2179912.989 3056780.289 1797192.796 2524033.596 2542399.42 2699307.953 2429755.441 4725379.235 252182.0289 3202504.834 3232703.055 2343019.434 2555505.162 693180.4886 2181797.481 2174934.528 1460511.014 2386359.563 + C3H4N7O5P unknown 249.00119 1.553 2647494.965 1741145.22 2434360.999 1758688.107 133554.1109 673070.6357 861051.2305 2656959.683 1860125.206 6413363.822 1639107.925 593987.6974 1776203.501 4716249.888 11662570.71 7576170.041 392854.9767 383096.8447 196395.2106 200069.909 198631.0864 237082.7494 315699.9412 279755.4579 247948.8998 274212.4104 249425.7961 + C19H4ClN2OP3 unknown 403.92415 1.24 330081.8049 408705.1555 182753.3723 410094.9467 256382.7257 101368.0433 1467590.555 111877.0121 439542.3839 108100.7818 146483.7301 437756.2188 178713.7926 45576.65285 27184.33271 135774.0752 4709930.805 349856.9295 1048467.407 1467835.784 1448543.029 862441.6626 300287.0313 316882.551 673043.0643 1152700.263 284047.4791 + C19H17NO6 7050417 355.10581 9.027 1200673.449 1281958.536 1124666.429 1299477.288 41570.86417 4703586.253 3701625.828 941225.8599 3033066.537 1091058.938 1209571.315 4179828.232 3417062.691 545270.611 537053.8317 1167488.267 203847.3294 430701.8121 140725.2091 177146.9642 142783.5809 117664.8618 78668.15685 277481.6352 121398.9522 129257.5224 113838.4354 +CHEBI:189237 C26H21Br2O2P C1OC2=C(O1)C=C(C(=C2)CP(C3=CC=CC=C3)(C4=CC=CC=C4)(C5=CC=CC=C5)Br)Br InChI=1S/C26H21Br2O2P/c27-24-17-26-25(29-19-30-26)16-20(24)18-31(28,21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17H,18-19H2 Bromo[(6-bromo-1,3-benzodioxol-5-yl)methyl]triphenylphosphorane 553.9651 1.437 2329611.62 2529223.788 1996291.694 2302532.174 172745.5893 534634.3568 514947.8352 557232.4245 507769.6443 493350.0273 581714.3312 560685.0169 512279.0822 1289363.984 912874.8139 458609.4715 6209209.79 4610284.845 5485771.56 3467100.033 4166780.44 6040584.36 6308923.42 7056137.756 5749610.553 7069560.661 6039230.035 +CHEBI:31128 C8H8O3 CC(=O)Oc1ccc(O)cc1 InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3 4-acetoxyphenol 152.04602 9.349 847434.949 977736.7729 1010966.557 1027974.81 872217.4646 1245997.982 1310982.693 544558.9646 1050205.09 1875370.218 597784.8517 1507917.442 1010879.536 1094339.24 766628.4611 761386.3424 181223.8835 1416883.908 293199.1804 405432.5285 252756.642 927726.7521 1265969.624 3442045.419 2018869.517 4588214.082 2846374.597 + unknown 94.01522 15.919 2630354.306 2084961.647 2311496.134 1984735.501 3066847.268 2356366.522 1679701.452 2004128.402 1943978.972 1711734.676 2515533.46 2900955.589 2564254.147 2680873.985 2010560.148 2539587.44 2134615.699 1888482.559 4536255.968 3223812.725 2183594.6 2100666.548 2291129.543 2576494.87 2198098.727 1953721.447 1961217.811 +CHEBI:189239 C21H19NO6 CC1C(C2(C(=C3C(=CC(=C4C3=C(C2=O)C(=O)C5=C4OC(=N5)C)O)C)O1)O)(C)C InChI=1S/C21H19NO6/c1-7-6-10(23)12-13-11(7)19-21(26,20(4,5)8(2)27-19)18(25)14(13)16(24)15-17(12)28-9(3)22-15/h6,8,23,26H,1-5H3/t8-,21+/m0/s1 Herqueioxazole 381.12154 9.508 944308.9726 1168035.18 1064902.6 1087596.984 44980.80767 4523558.492 3977888.662 1424319.175 2108545.698 1014168.523 1084106.957 2261276.553 3410932.748 991684.8584 760130.0562 1808306.267 117926.033 147533.6345 109644.9812 118464.4592 98663.44659 100150.7539 49539.05024 207285.5744 98038.51946 111221.6195 85894.38287 + C18H7ClN4O3P2S4 unknown 551.85682 1.243 1023315.891 1513793.276 1463313.253 1320300.416 39545.1242 55688.76844 50498.24702 36495.3324 66394.9937 40676.68328 39147.10951 52861.25238 43738.09247 34533.89671 32523.75716 48652.23986 2750495.564 1829173.761 4485114.206 4247649.685 4268245.849 4620190.8 2936136.625 3506523.277 4164195.687 5507050.108 4319051.243 + unknown 601.59486 1.472 1833236.776 1334041.98 2309049.41 1782847.938 112371.974 2485164.317 2917254.516 2201587.182 4246834.458 1074960.358 973768.411 4475024.117 2054939.364 526997.587 388184.3404 1163432.94 243587.692 320026.976 183649.1957 148781.5706 147229.114 186364.7131 253104.9908 228235.1163 164704.7452 220762.4079 214507.1369 + unknown 514.6537 1.468 2204348.691 2828218.701 1737770.827 2127819.527 95669.18319 4278248.881 4525765.481 1347221.135 4344976.205 1593472.085 1548812.259 4279900.533 2384885.087 629573.9465 264243.3947 745465.2064 207381.2064 272458.6772 156351.8724 126666.9155 125345.2136 158663.7597 215483.8691 194310.6131 140223.2949 187948.6361 182623.1386 +CHEBI:189241 C17H10OS C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=CC=CC=C4S3 InChI=1S/C17H10OS/c18-17-13-7-3-4-8-15(13)19-16-10-12-6-2-1-5-11(12)9-14(16)17/h1-10H 12H-Benzo[b]thioxanthen-12-one 262.04542 9.739 100242.8392 110405.1261 156953.0605 147914.4658 42460.72005 81545.53135 70145.19506 45601.27307 47189.49356 1280251.092 1142011.76 4309623.304 58828.89661 46644.3726 59338.92039 63997.76363 74154.9391 48039.21765 56584.72929 42182.80299 42999.29032 52852.70492 45323.45956 46834.47892 52029.45828 43593.98574 46719.07522 + C2H2ClN6O2PS unknown 239.9386 15.956 2639875.189 2257399.53 2757211.784 2911997.696 2217228.976 3250966.365 4231757.033 3936718.962 4189032.617 3816513.189 3041457.362 3089174.202 2185751.46 3341122.286 3527416.444 3636878.334 3126574.226 4130409.899 4058597.339 3010611.127 4120062.892 3891890.356 2864170.495 1340056.434 3737884.139 4033392.139 3513667.889 +CHEBI:39540 C18H35NO3 C(CCCCCCCCCC)CCCCC(NCC(O)=O)=O InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22) PALGLY 313.26213 15.067 2078273.17 1897577.729 2107793.295 2182782.163 202423.994 1076776.356 1193312.473 3344559.571 2224174.332 3139132.898 1333300.213 3376726.381 3110265.676 4152606.004 3819565.82 4120260.225 3422692.129 1296435.383 702201.5673 918685.783 2278627.663 388794.0122 817456.0532 671230.9117 703026.1928 1804490.918 990064.6724 + unknown 158.00245 12.222 1328352.677 1539425.568 1639779.383 1497749.837 1589255.579 821976.3688 460277.2887 741556.409 699077.6568 1824013.412 1290896.781 4140131.388 633267.6948 905104.2607 753374.609 600360.5182 802591.7318 665249.9693 679929.2322 816838.8465 497232.596 402670.5761 795183.1599 753810.1954 843354.3019 813960.0476 431968.2051 + unknown 485.67821 1.459 4375861.821 2816562.47 4033546.716 2633076.627 135305.9277 6380946.27 4889253.558 2509914.295 3971094.891 3173813.985 1016388.956 5872694.075 929546.8637 945045.7317 981281.7022 4087623.391 293301.412 403499.2241 221130.0906 179146.3451 177277.0483 224399.8169 339607.6318 302922.992 198319.2745 288871.5702 258285.8175 + unknown 515.65095 1.474 2401751.201 2082527.449 2163171.871 1987772.011 109601.4919 3407206.599 3337392.845 1317508.773 4050406.304 1983906.694 1801649.839 2936431.718 2271485.688 672913.1392 875172.1355 694172.7436 237582.1434 312136.8501 179121.4047 145113.4257 143599.2443 181769.9722 246864.7974 222608.0789 160644.0214 215319.6068 201137.4278 + C2H5O2P3S unknown 185.9221 15.967 1507556.064 2089103.974 2447293.728 2104570.109 2210753.417 1913749.608 2570118.95 2506331.571 2962286.284 2968054.663 3938611.274 3474949.273 2992780.491 3442613.966 2898735.102 3414306.446 2509573.097 2863387.185 2961121.661 1968958.099 2691069.169 3781902.219 2408720.378 1742133.175 3953663.114 3466467.929 4044950.754 + C6H3ClN4O5P2 unknown 307.92685 15.956 2707150.155 2630510.61 2777958.936 2768169.713 2604063.636 3228991.606 3199656.681 3843384.307 3808203.223 3364929.607 3335572.844 2685688.02 2207175.189 3010967.218 3078872.344 3746183.511 2883966.403 4018323.279 3664370.549 2976811.859 3563723.485 3244896.71 2623735.05 963521.596 3221147.577 3637130.502 3168211.191 + C23H3O16PS3 unknown 661.83219 1.344 785026.5079 607185.037 778595.0236 625129.0495 81213.06668 158573.2856 193288.8962 186725.1281 153002.7473 139897.1689 140547.7999 137157.6135 143687.1346 149276.9344 148083.1787 174460.1095 195105.5231 308087.9466 3275750.715 2294246.643 3996832.63 3115583.159 2516466.36 3111343.768 3262136.418 3943607.988 3742389.341 +CHEBI:189243 C15H24O3 CC(=CCC1C(O1)(C)C2CC(CCC23CO3)O)C InChI=1S/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3/t11-,12-,13-,14-,15+/m1/s1 5-demethoxyfumagillol 252.17241 15.003 1905476.466 1954653.224 1848579.075 2267097.696 171221.3211 3037855.967 3165356.039 1648229.655 2796769.993 2256046.175 2673229.614 1299913.683 1819247.924 2082086.671 1827203.543 3944905.286 624120.7044 1998699.014 2548873.246 2282701.194 2505761.901 731468.7331 2468175.204 1379368.736 733079.2644 1701548.899 1293314.822 + C49H59N3O4Si2 "1-Benzyl-3-{1-[(1R)-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-cyclopenten-1-yl]-1H-indol-3-yl}-4-{1-[(1S,4R)-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-cyclopenten-1-yl]-1H-indol-3-yl}-1H-pyrro +le-2,5-dione" 809.40588 1.45 2496672.801 2613903.49 3104201.275 3243246.042 75678.83093 1385007.746 1200395.086 209583.1615 1201012.824 615686.1697 176034.5032 1424804.259 484993.9067 236441.8743 158326.429 157140.9841 3099907.883 2404030.003 741426.8632 369641.6823 346814.0054 801917.0637 1262605.625 1597501.76 294188.6827 161570.6207 1290844.338 +CHEBI:42504 C15H30O2 CCCCCCCCCCCCCCC(O)=O InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) Pentadecanoic acid 242.22417 15.872 616486.1794 924672.2897 778885.2708 905320.5901 340340.7851 1043087.565 1488460.377 992416.9114 1988078.99 3836726.595 1545327.792 974303.4955 1095685.269 2192851.616 2566125.467 2203139.026 334321.9904 422644.7931 239289.2607 242326.2895 601722.4234 250728.9012 349696.7454 537248.4334 407454.0941 909984.3821 937027.8412 + C8H10NPS unknown 183.02691 15.92 4551043.488 2462340.743 3784336.467 2983619.971 2216435.025 1540004.72 2530573.161 5285439.027 1142128.244 4703331.003 1567057.558 3790964.411 2568402.644 4071306.744 3640732.183 3167606.584 1882614.911 1707867.236 3078415.962 4100082.695 1285761.207 2579591.405 3213841.216 2156185.29 6504860.302 2384550.343 1295294.96 + unknown 398.73717 1.46 1275528.288 1795529.156 1559807.306 2091514.314 115339.4848 2826605.648 2682037.228 1709847.536 3794046.045 1347553.083 1121315.063 1413136.394 710406.4178 945943.8578 509055.9945 707502.8176 250020.3379 343956.7906 188498.9901 152710.5834 151117.1297 191286.2187 289493.3722 258222.1077 169054.256 246244.1864 220171.8256 + C10H6N10O10S2 unknown 489.97072 1.726 1532536.259 1688766.349 2028434.284 1790977.661 83465.84203 4852368.839 1174591.445 2627390.891 5354164.761 3729493.345 3751905.677 3970449.155 3792750.668 3371167.378 2028462.465 3615937.825 243385.2207 286727.5134 158412.7598 139337.6737 151671.5674 171784.5865 217406.5219 220100.9402 161129.2653 192072.2213 198380.5113 +CHEBI:189245 CH2Cl4Si C([Si](Cl)(Cl)Cl)Cl InChI=1S/CH2Cl4Si/c2-1-6(3,4)5/h1H2 Trichloro(chloromethyl)silane 181.86813 1.269 1426964.953 1177813.685 1284101.257 1160409.421 1387559.113 2408658.14 3122029.768 3204871.881 3295581.163 3515702.244 2938180.834 2706000.067 2387391.55 2918354.904 2812632.501 3785686.948 3526359.754 10194307.82 1003962.679 881300.9862 1078351.68 592591.7898 1066765.29 281317.8347 768570.0491 534470.1704 470969.3515 + unknown 506.67413 1.464 2414085.525 2621731.125 1939028.672 2311275.778 195132.5552 5443308.993 4793030.478 1897342.087 5712381.157 2354457.375 2002342.871 4345614.395 3239680.842 1854082.687 754229.0175 1529766.049 422987.0408 570948.9866 318904.5768 258357.3733 255661.5515 323620.0394 468733.5537 419896.4046 286007.7708 416598.508 372489.0135 + unknown 97.01483 16.049 2716852.077 3658807.296 3725172.787 2956139.924 3717821.635 3389923.002 3038463.335 3860712.634 3486498.756 3226719.297 3402166.679 4223662.923 3642214.102 2961294.42 3203526.729 2821464.006 3310127.922 3704364.637 3629504.195 3449032.159 3016740.131 3314799.904 3826449.097 4446024.176 3052163.076 3491692.002 3773476.025 +CHEBI:107239 C22H18N4O4S3 "COC1=CC2=C(C=C1 + + + + +)NC(=O)C(=C2)CN(CC3=CC=CS3)S(=O)(=O)C4=CC=CC5=NSN=C54" InChI=1S/C22H18N4O4S3/c1-30-16-7-8-18-14(11-16)10-15(22(27)23-18)12-26(13-17-4-3-9-31-17)33(28,29)20-6-2-5-19-21(20)25-32-24-19/h2-11H,12-13H2,1H3,(H,23,27) N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide 498.05137 1.5 3802336.194 3058670.099 3580236.399 4615909.655 192465.268 1021015.67 594287.1796 3649203.484 639869.3585 2285094.564 1440033.151 744594.4015 750907.8101 4836878.931 3763869.7 5627147.008 457990.3978 495866.2955 246278.4496 235161.0351 239984.9561 284894.202 376595.2546 390910.0399 289527.3687 378111.1472 353206.5876 + C14H13N4O15P3S5 unknown 729.81938 1.347 691214.9207 583808.8139 539936.7774 421800.9222 45458.92002 182554.4034 186750.0969 180408.3755 184989.85 190085.1015 135793.1871 177535.2172 138826.3208 187329.3438 176681.6544 168558.272 188505.2688 297665.5927 2757455.391 2775748.517 3763414.482 3026256.113 1591121.35 2458765.637 2674617.247 3187135.139 3204015.04 + unknown 705.5368 1.458 2595442.314 1966324.524 2279990.879 3684147.591 113212.9147 5702012.719 7328650.782 1391364.738 6844932.612 2175251.945 1704105.981 6153624.684 4649160.041 1041293.732 1206137.343 1281805.296 245410.5915 337615.0921 185023.5427 149894.9842 148330.9098 187759.3818 284155.8423 253461.1413 165937.3206 241704.0628 216112.4108 + C2H2N7OP unknown 171.00572 15.913 2699702.936 2960257.448 3730891.988 2130340.793 2774099.429 3023701.433 2603054.623 2157785.796 2562362.949 2227774.928 2304754.87 2214652.444 1830937.012 2486810.319 2208845.642 2688514.58 2728709.58 3404736.184 2188383 2648398.959 2919881.119 3672125.007 2400121.512 2602158.583 2388964.289 1831246.219 2581184.436 +CHEBI:189246 C2H2Cl4O4S2 C(S(=O)(=O)C(S(=O)(=O)Cl)(Cl)Cl)Cl InChI=1S/C2H2Cl4O4S2/c3-1-11(7,8)2(4,5)12(6,9)10/h1H2 Chloromethanesulfonyl-dichloromethanesulfonyl chloride 293.81392 1.447 1901917.134 2045107.282 2177615.126 1623408.983 99493.09528 1933187.995 1829162.179 1390247.793 2672440.241 1054610.844 1038814.946 3643357.381 1655898.62 1472897.041 1817307.509 1289201.017 215670.2654 2063531.19 1265723.578 870643.7341 1548185.771 1458237.65 2499019.829 2514312.339 1444272.929 1915192.413 1657158.909 + + +CHEBI:189249 C13H24N2O4 CC(C(COC)N=[N+](C=CCCCCC(=O)C)[O-])O InChI=1S/C13H24N2O4/c1-11(16)8-6-4-5-7-9-15(18)14-13(10-19-3)12(2)17/h7,9,12-13,17H,4-6,8,10H2,1-3H3/b9-7+,15-14?/t12-,13-/m0/s1 Elaiomycin D 272.1739 9.661 909867.7265 911757.0125 964655.0291 936620.1942 43282.75457 3590061.837 2971582.124 275301.7155 1514181.181 632555.2886 546184.7945 485936.1443 374176.6793 311622.223 299657.5677 323549.3321 282226.4226 1148646.193 632973.8305 564666.0331 398318.5504 515879.4847 890477.9477 876582.0789 469230.3082 478855.1376 665864.41 + + +CHEBI:189251 C27H22N2O3 CC(=CCC1=C(C(=O)C(=O)C(=C1O)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54)C InChI=1S/C27H22N2O3/c1-15(2)11-12-18-23(19-13-28-21-9-5-3-7-16(19)21)26(31)27(32)24(25(18)30)20-14-29-22-10-6-4-8-17(20)22/h3-11,13-14,28-30H,12H2,1-2H3 Ochrindole D 422.16194 12.578 2611874.869 2167708.197 1913874.319 1779545.037 83714.51876 1330726.013 1996900.332 1456741.695 1993236.78 1824032.347 3564120.678 2179788.946 501766.1548 1884807.201 1575293.868 1659196.884 1571265.397 2578153.049 1639457.21 2056036.959 2486657.665 1177692.089 1220221.984 2129792.409 584284.1358 1777692.227 1776770.908 + C9H4N4O3 unknown 216.02764 15.914 2434098.249 2365942.263 1802916.935 1407712.764 1454217.339 2468753.376 915267.1409 1281848.02 1331204.995 840019.6534 1180922.199 2121781.398 2992968.706 1915929.395 1471802.139 1242870.011 3312007.048 1072453.047 2029492.295 1839985.427 1648305.804 2838077.27 3140857.009 3505529.092 1356335.422 1203589.31 927370.294 + C2HCl2O7P3S4 unknown 427.72111 1.475 3484065.131 4343121.474 4468841.631 3756690.813 165960.7631 5725134.202 6334913.194 4159571.214 9263967.642 4638076.158 4726179.675 5420263.014 7266870.503 4282201.94 3326613.158 4934623.335 359751.6162 494915.7831 271229.2005 219733.641 217440.8374 275239.7142 416548.9473 371553.0559 249656.3851 354318.1519 316802.9081 +CHEBI:189253 C25H30BrClO5 CC(=CCCC(=CCC12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)C1(CC(C(O2)(C)C)Br)Cl)C)C InChI=1S/C25H30BrClO5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/t19-,24+,25+/m1/s1 3-dechloro-3-brominapyradiomycin A1 524.09578 15.947 1645785.958 2108156.741 2396847.502 2368514.06 2141036.899 2355082.681 2638671.09 3022156.86 3164764.324 2772117.416 2469715.827 2296847.588 1967405.553 2293235.331 2591499.725 2606317.841 2320705.207 2947298.784 3056228.48 2059266.282 2932364.804 2920544.954 2069431.251 972932.0683 2526873.981 3468835.475 2935406.85 +CHEBI:122083 C22H31N7O2 C1CCN(CC1)C2=NC(=NC(=N2)OCCNC(=O)NC3=CC=CC=C3)N4CCCCC4 InChI=1S/C22H31N7O2/c30-21(24-18-10-4-1-5-11-18)23-12-17-31-22-26-19(28-13-6-2-7-14-28)25-20(27-22)29-15-8-3-9-16-29/h1,4-5,10-11H,2-3,6-9,12-17H2,(H2,23,24,30) 1-(2-{[4,6-Di(1-piperidinyl)-1,3,5-triazin-2-yl]oxy}ethyl)-3-phenylurea 425.25386 12.607 233911.5074 439837.7176 418582.1005 352367.6893 70363.13101 1122758.867 497653.0438 928642.6732 2124682.697 487958.0169 325406.1873 3204248.819 710620.5382 487170.5617 366813.6606 597104.1064 141992.6215 208571.1906 156523.543 250184.6808 178952.9737 156848.3814 212192.1997 227233.9239 321062.8461 226502.2811 162829.5844 + C6H7ClN2O15P2 unknown 443.90062 15.953 1856309.195 1967025.446 2070341.838 1830072.091 1616998.867 2194741.594 2619468.967 2531081.488 3087075.578 2574831.058 2011519.305 1699983.416 1428148.592 2123336.687 2419008.44 2627989.035 2065669.398 2886588.881 2864080.012 1993436.33 2591052.035 2336735.498 1695653.956 1318954.878 2251840.996 2699212.046 2294852.563 + C8H5ClO13S unknown 375.91409 15.956 1573319.411 1645652.063 1931388.547 1618079.515 1304410.215 1801775.567 2331557.398 2531095.046 2479220.591 2395836.62 2255316.505 1784868.892 1283357.318 1972396.088 2033486.098 2188570.669 1963166.056 2688431.81 2503016.402 1887354.19 2388129.821 2248401.538 1495747.577 1067428.751 2138470.292 2474906.15 2136199.923 +CHEBI:28121 C13H12N2O COc1ccc2c(c1)[nH]c1c(C)nccc21 InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 Harmine 212.0941 12.158 205345.3825 182947.2376 306473.2433 322933.8448 101031.5896 181379.7676 141830.8871 212534.8602 284740.0149 681417.2875 114478.5315 206438.7592 669714.6733 336950.2653 289893.7809 305965.3467 601098.3225 422758.0769 591572.5801 165090.4153 473958.2586 133955.121 209048.682 2676921.605 493804.5377 441895.7026 277597.5817 + C13H7ClN2O12P2S unknown 511.88766 15.955 1445235.67 1555935.849 1585902.73 1506864.893 1122499.016 1594740.332 2233318.537 2315494.029 2549241.477 2033321.032 1836252.036 1700079.046 1334807.129 1691723.621 1962963.024 2218754.343 1730206.3 2508236.037 2301359.279 1909549.81 2267839.242 2007950.805 1151420.134 832394.7158 1837954.288 2416537.179 1802989.604 + unknown 537.64961 1.455 644288.0787 1250113.501 1713615.734 431029.449 62786.00344 2472950.851 2335117.179 694906.6706 3020725.843 1602076.073 878942.9063 2126828.634 1995801.175 897278.9634 587514.4279 1089312.15 136100.6408 178809.8411 102610.9858 83129.27032 82261.86061 104128.2368 141418.2759 140565.3421 92026.08384 134045.0615 119852.3561 +CHEBI:189255 C18H28O5 CC1CC(C2C(C1)C(C(C(C2(C=CC=CC(=O)O)O)C)O)O)C InChI=1S/C18H28O5/c1-10-8-11(2)15-13(9-10)17(22)16(21)12(3)18(15,23)7-5-4-6-14(19)20/h4-7,10-13,15-17,21-23H,8-9H2,1-3H3,(H,19,20)/b6-4+,7-5+ Hynapene A 324.19368 12.226 1474895.266 2116744.141 1775442.454 1962157.606 72795.39685 1936650.429 1486406.678 1194925.809 2060793.67 1497980.305 1165155.665 2635114.388 497741.4195 1176026.583 1048252.509 1096233.33 393641.4308 1675838.624 1160935.292 1056693.689 748476.2176 643308.1583 2302684.742 3249787.187 276024.6633 2248769.252 633654.9079 + C12H23ClO11 unknown 378.09318 15.918 1478570.567 1179943.185 1970098.017 1498357.346 900210.276 1425503.208 1338462.379 1688587.599 2175681.763 1753326.889 1781525.784 1561735.689 818919.4115 1538534.063 1654627.404 1783406.302 1428420.556 2280587.549 1790079.524 2388388.962 1623400.127 1141294.752 1197960.198 398623.6164 1966848.851 1477226.612 1087713.419 + unknown 403.69533 1.43 5215273.282 6715326.892 6929065.236 5850653.13 53456.56489 3895883.38 3974813.035 1492531.472 5186587.902 1849993.716 1762689.391 4108933.756 3682082.681 1285778.731 1053717.715 1647762.672 3473465.668 6449196.245 1854820.934 1300044.127 1788488.765 2018150.386 3904897.816 5136068.38 2244097.48 4285365.303 3915907.705 + C7H3N10O15P3S3 unknown 655.8152 1.327 598887.0246 667800.1327 452934.4629 145021.7839 15492.18245 47498.95147 49308.88648 37086.72897 51414.55066 49983.97665 47408.66154 49381.33331 23384.77449 49869.57462 44278.18398 41639.59019 398439.2447 716131.5954 1666244.468 910455.8182 2184834.331 2114478.474 2081487.472 2759072.244 1975657.046 2965689.662 2471022.698 + C15H3Cl3N4O8P2 unknown 533.84889 1.307 1308748.455 1255734.087 1243030.871 1327070.59 25256.66286 2633539.2 80203.13259 104367.3153 3351568.732 1473020 1206160.824 4417603.314 2119028.789 161484.5371 39185.16031 677765.1319 1820446.298 6410356.407 2841402.275 2189517.581 2746028.947 3467564.513 6530213.483 7278871.332 3708483.564 5285065.38 5458541.97 + C9H14N2O15P2S4 unknown 579.87471 15.949 972476.8017 1066551.825 1443389.56 1214881.723 1086331.036 1225365.196 1740374.899 2047032.431 1800250.825 1671587.219 1356604.207 1107282.079 1145034.931 1235194.209 1491642.49 1460369.205 1398455.083 2012889.766 1760031.414 1308595.946 1620889.246 1592306.103 893324.821 346614.438 1282233.498 1796220.419 1465061.202