{"dataset_version":"v3-2026-10-13","has_next":true,"has_prev":false,"limit":50,"offset":0,"page":1,"results":[{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:165561","canonical_smiles":"","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1051471,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"Leito_2025_non_aqueous","dataset_notes":"IUPAC Technical Report. ~800 publications. Quality-evaluated non-aqueous pKa.","doi":"10.5281/zenodo.12608876","entity_key":"row:49ada355a6a2:165561","entity_kind":"unresolved_record","exclude_reason":"","id":165560,"identifier_type":"empty","inchi":"","inchi_key":null,"is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"165561","pka_numeric":"-19.3","pka_type":"acidic","pka_value":-19.3,"pka_value_reported":"-19.3","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2025","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"L23_00979","review_flag":";entity_identity_unresolved","smiles":"","solvent":"DMSO","solvent_normalized":"DMSO","source_detail":"IUPAC Leito 2025 \u2014 DMSO","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:165561","source_type":"literature_digitized","structure_smiles":"","temperature_c":25.0,"temperature_numeric_c":"25.0","year_kind":"compilation_year","year_value":"2025"},{"all_qc_reasons":"","candidate_record_id":"within_source:cff632b444172bc5442a6dcf9d76b9edd88a6d7db4c3a0f7b85e41d8f9af48ee","canonical_smiles":"Cc1c(C)c(C)c(C)c(C)c1C","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003190,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Cc1c(C)c(C)c(C)c(C)c1C","entity_kind":"structure_defined","exclude_reason":"","id":14490,"identifier_type":"smiles_valid","inchi":"InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","inchi_key":"YUWFEBAXEOLKSG-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14491","pka_numeric":"-19.25","pka_type":"pKaH1","pka_value":-19.25,"pka_value_reported":"-19.25","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"Cc1c(C)c(C)c(C)c(C)c1C","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14491","source_type":"literature_digitized","structure_smiles":"Cc1c(C)c(C)c(C)c(C)c1C","temperature_c":45.0,"temperature_numeric_c":"45.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:38702","canonical_smiles":"Cc1c(C)c(C)c(C)c(C)c1C","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003190,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:Cc1c(C)c(C)c(C)c(C)c1C","entity_kind":"structure_defined","exclude_reason":"","id":38701,"identifier_type":"smiles_valid","inchi":"","inchi_key":"YUWFEBAXEOLKSG-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"38702","pka_numeric":"-19.25","pka_type":"","pka_value":-19.25,"pka_value_reported":"-19.25","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"IUPAC_digitized","review_flag":"","smiles":"Cc1c(C)c(C)c(C)c(C)c1C","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: IUPAC_digitized","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:38702","source_type":"database_curated","structure_smiles":"Cc1c(C)c(C)c(C)c(C)c1C","temperature_c":45.0,"temperature_numeric_c":"45.0","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"within_source:847ee581dc6e34adff1980d7cdd56e75c1590479a8cfa8796fa798599213d8d5","canonical_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003348,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14725,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","inchi_key":"VITHLMCGSJCNMI-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14726","pka_numeric":"-18.84","pka_type":"pKaH1","pka_value":-18.84,"pka_value_reported":"-18.84","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14726","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":45.0,"temperature_numeric_c":"45.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"within_source:0b91cb57db782f43ea39320217943115804de4a235e0cbe523279202f1022774","canonical_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003348,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14724,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","inchi_key":"VITHLMCGSJCNMI-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14725","pka_numeric":"-18.31","pka_type":"pKaH1","pka_value":-18.31,"pka_value_reported":"-18.31","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14725","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":30.0,"temperature_numeric_c":"30.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"within_source:a34a6efd3513282a030fb1d2074a6261386ba29e9b8ede14033b08cc5c52c9ad","canonical_smiles":"Cc1c(C)c(C)c(C)c(C)c1C","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003190,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Cc1c(C)c(C)c(C)c(C)c1C","entity_kind":"structure_defined","exclude_reason":"","id":14489,"identifier_type":"smiles_valid","inchi":"InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","inchi_key":"YUWFEBAXEOLKSG-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14490","pka_numeric":"-17.9","pka_type":"pKaH1","pka_value":-17.9,"pka_value_reported":"-17.9","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"Cc1c(C)c(C)c(C)c(C)c1C","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14490","source_type":"literature_digitized","structure_smiles":"Cc1c(C)c(C)c(C)c(C)c1C","temperature_c":15.0,"temperature_numeric_c":"15.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:38701","canonical_smiles":"Cc1c(C)c(C)c(C)c(C)c1C","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003190,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:Cc1c(C)c(C)c(C)c(C)c1C","entity_kind":"structure_defined","exclude_reason":"","id":38700,"identifier_type":"smiles_valid","inchi":"","inchi_key":"YUWFEBAXEOLKSG-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"38701","pka_numeric":"-17.9","pka_type":"","pka_value":-17.9,"pka_value_reported":"-17.9","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"IUPAC_digitized","review_flag":"","smiles":"Cc1c(C)c(C)c(C)c(C)c1C","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: IUPAC_digitized","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:38701","source_type":"database_curated","structure_smiles":"Cc1c(C)c(C)c(C)c(C)c1C","temperature_c":15.0,"temperature_numeric_c":"15.0","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"within_source:9c9fb702f80a323e321e3bb73b6234a9c05751002315a6e1c8a1b60377aec9a3","canonical_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003348,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14723,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","inchi_key":"VITHLMCGSJCNMI-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14724","pka_numeric":"-17.81","pka_type":"pKaH1","pka_value":-17.81,"pka_value_reported":"-17.81","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14724","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":15.0,"temperature_numeric_c":"15.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"within_source:e89a71e9feaae2acbff3acdea016ad2c687da8700731bd3f12d671ae64621c8c","canonical_smiles":"Cc1cc(C)c(CO)c(C)c1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003237,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Cc1cc(C)c(CO)c(C)c1","entity_kind":"structure_defined","exclude_reason":"","id":7491,"identifier_type":"smiles_valid","inchi":"InChI=1S/C10H14O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3","inchi_key":"LODDFDHPSIYCTK-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7492","pka_numeric":"-17.38","pka_type":"pKaH1","pka_value":-17.38,"pka_value_reported":"-17.38","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"Cc1cc(C)c(CO)c(C)c1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7492","source_type":"literature_digitized","structure_smiles":"Cc1cc(C)c(CO)c(C)c1","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:14723","canonical_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003348,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14722,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","inchi_key":"VITHLMCGSJCNMI-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14723","pka_numeric":"-16.93","pka_type":"pKaH1","pka_value":-16.93,"pka_value_reported":"-16.93","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14723","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"within_source:5e1ae40c5ce6605ff478d334b4890f0c12fac215fd43627adcd6131353da99a0","canonical_smiles":"CC1(O)c2ccccc2-c2ccccc21","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003277,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:CC1(O)c2ccccc2-c2ccccc21","entity_kind":"structure_defined","exclude_reason":"","id":7535,"identifier_type":"smiles_valid","inchi":"InChI=1S/C14H12O/c1-14(15)12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9,15H,1H3","inchi_key":"ZMXJQEIJNHMYDY-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7536","pka_numeric":"-16.6","pka_type":"pKaH1","pka_value":-16.6,"pka_value_reported":"-16.6","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"CC1(O)c2ccccc2-c2ccccc21","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7536","source_type":"literature_digitized","structure_smiles":"CC1(O)c2ccccc2-c2ccccc21","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"within_source:8050f62e4ad1c2f7a636df9a6c2e43f014e6f35c158350f9028d7a5ef9efd9c2","canonical_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003348,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":7615,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","inchi_key":"VITHLMCGSJCNMI-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7616","pka_numeric":"-16.27","pka_type":"pKaH1","pka_value":-16.27,"pka_value_reported":"-16.27","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7616","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"within_source:e4e2e6c018c220cf9d1ccb99ddcd8bd59823456e0e8d8bc433d2f0ceeb0e5e22","canonical_smiles":"[O-][Cl+3]([O-])([O-])O","chem_class":"Organic oxides","chem_subclass":"Organic oxides","chem_superclass":"Organic oxygen compounds","coconut_id":"CNP0573575.0","compound_id":1031171,"confidence":"A","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"D2A-pKa","dataset_notes":"Curated from iBond database and IUPAC. Multi-solvent (8 solvents). Nevolianis et al. JACS 2025.","doi":"10.1021/jacs.5c02578","entity_key":"smiles:[O-][Cl+3]([O-])([O-])O","entity_kind":"structure_defined","exclude_reason":"","id":153827,"identifier_type":"smiles_valid","inchi":"","inchi_key":"VLTRZXGMWDSKGL-UHFFFAOYSA-N","is_glycoside":"False","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"-0.02","np_name":"","np_pathway":"Alkaloids","np_superclass":"","organism":"","original_csv_line":"153828","pka_numeric":"-14.9","pka_type":"acidic","pka_value":-14.9,"pka_value_reported":"-14.9","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2025","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"iupac","review_flag":"","smiles":"[O-][Cl+3]([O-])([O-])O","solvent":"DMSO","solvent_normalized":"DMSO","source_detail":"iBond + IUPAC curated experimental pKa \u2014 iupac","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:153828","source_type":"literature_curated","structure_smiles":"[O-][Cl+3]([O-])([O-])O","temperature_c":25.0,"temperature_numeric_c":"25.0","year_kind":"compilation_year","year_value":"2025"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:159655","canonical_smiles":"","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1046004,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"Leito_2025_non_aqueous","dataset_notes":"IUPAC Technical Report. ~800 publications. Quality-evaluated non-aqueous pKa.","doi":"10.5281/zenodo.12608876","entity_key":"row:49ada355a6a2:159655","entity_kind":"unresolved_record","exclude_reason":"","id":159654,"identifier_type":"empty","inchi":"","inchi_key":null,"is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"159655","pka_numeric":"-14.9","pka_type":"acidic","pka_value":-14.9,"pka_value_reported":"-14.9","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2025","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"O=S(=O)(O)F","review_flag":";entity_identity_unresolved","smiles":"","solvent":"DMSO","solvent_normalized":"DMSO","source_detail":"IUPAC Leito 2025 \u2014 DMSO","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:159655","source_type":"literature_digitized","structure_smiles":"","temperature_c":25.0,"temperature_numeric_c":"25.0","year_kind":"compilation_year","year_value":"2025"},{"all_qc_reasons":"","candidate_record_id":"within_source:ed0e72eea969674d4d8c3ce3a634dccd16d94388a326978d4e4a60eb5331c337","canonical_smiles":"O=S(=O)(O)C(F)(F)F","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1024721,"confidence":"A","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"D2A-pKa","dataset_notes":"Curated from iBond database and IUPAC. Multi-solvent (8 solvents). Nevolianis et al. JACS 2025.","doi":"10.1021/jacs.5c02578","entity_key":"smiles:O=S(=O)(O)C(F)(F)F","entity_kind":"structure_defined","exclude_reason":"","id":152023,"identifier_type":"smiles_valid","inchi":"","inchi_key":"ITMCEJHCFYSIIV-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"152024","pka_numeric":"-14.3","pka_type":"acidic","pka_value":-14.3,"pka_value_reported":"-14.3","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2025","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"iupac","review_flag":"","smiles":"O=S(=O)(O)C(F)(F)F","solvent":"DMSO","solvent_normalized":"DMSO","source_detail":"iBond + IUPAC curated experimental pKa \u2014 iupac","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:152024","source_type":"literature_curated","structure_smiles":"O=S(=O)(O)C(F)(F)F","temperature_c":25.0,"temperature_numeric_c":"25.0","year_kind":"compilation_year","year_value":"2025"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:159540","canonical_smiles":"","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1045889,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"Leito_2025_non_aqueous","dataset_notes":"IUPAC Technical Report. ~800 publications. Quality-evaluated non-aqueous pKa.","doi":"10.5281/zenodo.12608876","entity_key":"row:49ada355a6a2:159540","entity_kind":"unresolved_record","exclude_reason":"","id":159539,"identifier_type":"empty","inchi":"","inchi_key":null,"is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"159540","pka_numeric":"-14.3","pka_type":"acidic","pka_value":-14.3,"pka_value_reported":"-14.3","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2025","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"O=S(=O)(O)F","review_flag":";entity_identity_unresolved","smiles":"","solvent":"DMSO","solvent_normalized":"DMSO","source_detail":"IUPAC Leito 2025 \u2014 DMSO","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:159540","source_type":"literature_digitized","structure_smiles":"","temperature_c":25.0,"temperature_numeric_c":"25.0","year_kind":"compilation_year","year_value":"2025"},{"all_qc_reasons":"","candidate_record_id":"within_source:da631ea6b53921472fb4bed42840894f36539c7073d072424caadc249e69e8b4","canonical_smiles":"Nc1cccc([N+](=O)[O-])c1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1000582,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Nc1cccc([N+](=O)[O-])c1","entity_kind":"structure_defined","exclude_reason":"","id":9300,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","inchi_key":"XJCVRTZCHMZPBD-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"9301","pka_numeric":"-14.14","pka_type":"pKaH2","pka_value":-14.14,"pka_value_reported":"-14.14","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1929","pub_year_iupac":"1929","qc_status":"eligible","record_role":"representative","reference":"V15","review_flag":"","smiles":"Nc1cccc([N+](=O)[O-])c1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:9301","source_type":"literature_digitized","structure_smiles":"Nc1cccc([N+](=O)[O-])c1","temperature_c":24.0,"temperature_numeric_c":"24.0","year_kind":"original_publication","year_value":"1929"},{"all_qc_reasons":"","candidate_record_id":"within_source:a96abd600aeec9eb79fb57a67c4d5eaa96894a2d6cab5a590fd53c798445aac7","canonical_smiles":"OC1c2ccccc2-c2ccccc21","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003276,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:OC1c2ccccc2-c2ccccc21","entity_kind":"structure_defined","exclude_reason":"","id":7534,"identifier_type":"smiles_valid","inchi":"InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H","inchi_key":"AFMVESZOYKHDBJ-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7535","pka_numeric":"-14.0","pka_type":"pKaH1","pka_value":-14.0,"pka_value_reported":"-14","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"OC1c2ccccc2-c2ccccc21","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7535","source_type":"literature_digitized","structure_smiles":"OC1c2ccccc2-c2ccccc21","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"within_source:06a3e7a462d334126846cd96de83d919b1e446143b08e91d8d0a380498ad32e3","canonical_smiles":"OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003260,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1","entity_kind":"structure_defined","exclude_reason":"","id":7517,"identifier_type":"smiles_valid","inchi":"InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H","inchi_key":"PHUYGURFBULKPA-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7518","pka_numeric":"-13.96","pka_type":"pKaH1","pka_value":-13.96,"pka_value_reported":"-13.96","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7518","source_type":"literature_digitized","structure_smiles":"OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"within_source:e65179095422ecf8b6d2d5f23461b8328e5d6b022030899e0a346f06db6a0684","canonical_smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1006704,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14729,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H","inchi_key":"KOBYDOHILSXVPY-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14730","pka_numeric":"-13.8","pka_type":"pKaH1","pka_value":-13.8,"pka_value_reported":"-13.8","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14730","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":45.0,"temperature_numeric_c":"45.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"within_source:cc7b49021508d384be5280cb6ad240f51a1a3e9fd8d3b677060b8c353e33851a","canonical_smiles":"O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003255,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1","entity_kind":"structure_defined","exclude_reason":"","id":7511,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H","inchi_key":"VYZAHLCBVHPDDF-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7512","pka_numeric":"-13.6","pka_type":"pKaH1","pka_value":-13.6,"pka_value_reported":"-13.6","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1952","pub_year_iupac":"1952","qc_status":"eligible","record_role":"representative","reference":"B91","review_flag":"","smiles":"O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7512","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1","temperature_c":18.0,"temperature_numeric_c":"18.0","year_kind":"original_publication","year_value":"1952"},{"all_qc_reasons":"","candidate_record_id":"within_source:9fff6bfdc9e01ffbcc5d422f7914c6cab8d1ad1f98a232bc26014eeb2dafe07f","canonical_smiles":"Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003256,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","entity_kind":"structure_defined","exclude_reason":"","id":14691,"identifier_type":"smiles_valid","inchi":"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3","inchi_key":"RMBFBMJGBANMMK-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14692","pka_numeric":"-13.53","pka_type":"pKaH1","pka_value":-13.53,"pka_value_reported":"-13.53","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1929","pub_year_iupac":"1929","qc_status":"eligible","record_role":"representative","reference":"V15","review_flag":"","smiles":"Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14692","source_type":"literature_digitized","structure_smiles":"Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","temperature_c":24.0,"temperature_numeric_c":"24.0","year_kind":"original_publication","year_value":"1929"},{"all_qc_reasons":"","candidate_record_id":"within_source:5d82aaed489a8e63c5ed405445c8e3a351f91925999c043d148c50ae4fce3829","canonical_smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1006704,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14728,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H","inchi_key":"KOBYDOHILSXVPY-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14729","pka_numeric":"-13.46","pka_type":"pKaH1","pka_value":-13.46,"pka_value_reported":"-13.46","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14729","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":30.0,"temperature_numeric_c":"30.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"within_source:5d4bb77ab2fae292796fdaf5344f40169d8551f3a2fb1394a4852ad62fa30206","canonical_smiles":"OC(c1ccccc1)c1ccccc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003258,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:OC(c1ccccc1)c1ccccc1","entity_kind":"structure_defined","exclude_reason":"","id":7515,"identifier_type":"smiles_valid","inchi":"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H","inchi_key":"QILSFLSDHQAZET-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7516","pka_numeric":"-13.3","pka_type":"pKaH1","pka_value":-13.3,"pka_value_reported":"-13.3","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"OC(c1ccccc1)c1ccccc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7516","source_type":"literature_digitized","structure_smiles":"OC(c1ccccc1)c1ccccc1","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"within_source:368ebf4af0616d6c5cc54274afa51b083dd008b0b5f1f1f1e352726da6703831","canonical_smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1006704,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14727,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H","inchi_key":"KOBYDOHILSXVPY-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14728","pka_numeric":"-13.22","pka_type":"pKaH1","pka_value":-13.22,"pka_value_reported":"-13.22","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14728","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":15.0,"temperature_numeric_c":"15.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"within_source:36c55ce05554dcd76ba79f4ce43092b696827433f5f7e56770e469b528212286","canonical_smiles":"Nc1cccc([N+](=O)[O-])c1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1000582,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Nc1cccc([N+](=O)[O-])c1","entity_kind":"structure_defined","exclude_reason":"","id":1677,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","inchi_key":"XJCVRTZCHMZPBD-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"1678","pka_numeric":"-13.21","pka_type":"pKaH2","pka_value":-13.21,"pka_value_reported":"-13.21","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1952","pub_year_iupac":"1952","qc_status":"eligible","record_role":"representative","reference":"B91","review_flag":"","smiles":"Nc1cccc([N+](=O)[O-])c1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:1678","source_type":"literature_digitized","structure_smiles":"Nc1cccc([N+](=O)[O-])c1","temperature_c":18.0,"temperature_numeric_c":"18.0","year_kind":"original_publication","year_value":"1952"},{"all_qc_reasons":"","candidate_record_id":"within_source:5b4dd1053657faed5b9d146f4df95ec222d4fcfdd1c94481a6ab30ba0029abd7","canonical_smiles":"CC(C)(C)c1ccc(C(O)c2ccc(C(C)(C)C)cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003259,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:CC(C)(C)c1ccc(C(O)c2ccc(C(C)(C)C)cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":7516,"identifier_type":"smiles_valid","inchi":"InChI=1S/C21H28O/c1-20(2,3)17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)21(4,5)6/h7-14,19,22H,1-6H3","inchi_key":"YROADUBOXHBRDA-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7517","pka_numeric":"-13.2","pka_type":"pKaH1","pka_value":-13.2,"pka_value_reported":"-13.2","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"CC(C)(C)c1ccc(C(O)c2ccc(C(C)(C)C)cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7517","source_type":"literature_digitized","structure_smiles":"CC(C)(C)c1ccc(C(O)c2ccc(C(C)(C)C)cc2)cc1","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:14588","canonical_smiles":"OC(c1ccccc1)c1ccccc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003258,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:OC(c1ccccc1)c1ccccc1","entity_kind":"structure_defined","exclude_reason":"","id":14587,"identifier_type":"smiles_valid","inchi":"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H","inchi_key":"QILSFLSDHQAZET-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14588","pka_numeric":"-13.1","pka_type":"pKR","pka_value":-13.1,"pka_value_reported":"-13.1","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1964","pub_year_iupac":"1964","qc_status":"eligible","record_role":"representative","reference":"T30","review_flag":"","smiles":"OC(c1ccccc1)c1ccccc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14588","source_type":"literature_digitized","structure_smiles":"OC(c1ccccc1)c1ccccc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"original_publication","year_value":"1964"},{"all_qc_reasons":"","candidate_record_id":"within_source:c12bc8ce8bb4bac21a0622b0fb0abc778e4cc4123ef0f73fa6d6b7db56e5c019","canonical_smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1006704,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14726,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H","inchi_key":"KOBYDOHILSXVPY-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14727","pka_numeric":"-13.1","pka_type":"pKaH1","pka_value":-13.1,"pka_value_reported":"-13.1","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1956","pub_year_iupac":"1956","qc_status":"eligible","record_role":"representative","reference":"A50","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14727","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":0.0,"temperature_numeric_c":"0.0","year_kind":"original_publication","year_value":"1956"},{"all_qc_reasons":"","candidate_record_id":"within_source:4966710ceb6830b240aa078ef799898054b1f5d57215d6ea56c3ec2b483697f3","canonical_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003333,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","entity_kind":"structure_defined","exclude_reason":"","id":7598,"identifier_type":"smiles_valid","inchi":"InChI=1S/C19H14N2O5/c22-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)20(23)24)16-8-12-18(13-9-16)21(25)26/h1-13,22H","inchi_key":"AQBNLUSCXNUYDM-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7599","pka_numeric":"-12.9","pka_type":"pKaH1","pka_value":-12.9,"pka_value_reported":"-12.9","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7599","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"within_source:f5942e6b7e02b63971adbfa82a783915c7f3ec7d36195bc7f5499a24911d41cc","canonical_smiles":"Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003256,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","entity_kind":"structure_defined","exclude_reason":"","id":7512,"identifier_type":"smiles_valid","inchi":"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3","inchi_key":"RMBFBMJGBANMMK-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7513","pka_numeric":"-12.66","pka_type":"pKaH1","pka_value":-12.66,"pka_value_reported":"-12.66","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1952","pub_year_iupac":"1952","qc_status":"eligible","record_role":"representative","reference":"B91","review_flag":"","smiles":"Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7513","source_type":"literature_digitized","structure_smiles":"Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","temperature_c":18.0,"temperature_numeric_c":"18.0","year_kind":"original_publication","year_value":"1952"},{"all_qc_reasons":"","candidate_record_id":"within_source:27af2a8ef8131aa71ab8b440d6b1e04af7ca13cb496e2bc00ef37261ba84b6eb","canonical_smiles":"O=[N+]([O-])c1ccc(Cl)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003309,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(Cl)cc1","entity_kind":"structure_defined","exclude_reason":"","id":14644,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","inchi_key":"CZGCEKJOLUNIFY-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14645","pka_numeric":"-12.63","pka_type":"pKaH1","pka_value":-12.63,"pka_value_reported":"-12.63","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1929","pub_year_iupac":"1929","qc_status":"eligible","record_role":"representative","reference":"V15","review_flag":"","smiles":"O=[N+]([O-])c1ccc(Cl)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14645","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(Cl)cc1","temperature_c":24.0,"temperature_numeric_c":"24.0","year_kind":"original_publication","year_value":"1929"},{"all_qc_reasons":"","candidate_record_id":"within_source:6abf211a310439e1a409c54ebb2a80c2cd2ed791439b6e98c969d7729ab2a7e9","canonical_smiles":"Cc1ccccc1C(O)c1ccccc1C","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003262,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Cc1ccccc1C(O)c1ccccc1C","entity_kind":"structure_defined","exclude_reason":"","id":7519,"identifier_type":"smiles_valid","inchi":"InChI=1S/C15H16O/c1-11-7-3-5-9-13(11)15(16)14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3","inchi_key":"HUZNYQJRUZQVNX-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7520","pka_numeric":"-12.45","pka_type":"pKaH1","pka_value":-12.45,"pka_value_reported":"-12.45","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1955","pub_year_iupac":"1955","qc_status":"eligible","record_role":"representative","reference":"D27","review_flag":"","smiles":"Cc1ccccc1C(O)c1ccccc1C","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7520","source_type":"literature_digitized","structure_smiles":"Cc1ccccc1C(O)c1ccccc1C","temperature_c":26.0,"temperature_numeric_c":"26.0","year_kind":"original_publication","year_value":"1955"},{"all_qc_reasons":"","candidate_record_id":"within_source:93ad5fcf50e0fa6f93482e05bb5fb55968b2e8d958c1ba6f9c4ba46a539afb0b","canonical_smiles":"O=[N+]([O-])c1ccccc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003306,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccccc1","entity_kind":"structure_defined","exclude_reason":"","id":14643,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","inchi_key":"LQNUZADURLCDLV-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14644","pka_numeric":"-12.19","pka_type":"pKaH1","pka_value":-12.19,"pka_value_reported":"-12.19","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1929","pub_year_iupac":"1929","qc_status":"eligible","record_role":"representative","reference":"V15","review_flag":"","smiles":"O=[N+]([O-])c1ccccc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14644","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccccc1","temperature_c":24.0,"temperature_numeric_c":"24.0","year_kind":"original_publication","year_value":"1929"},{"all_qc_reasons":"","candidate_record_id":"within_source:65b82d0b5f1a4f6b862afd2fe5864e4c198a937837af2d22ce5674f5d5e5ec68","canonical_smiles":"O=[N+]([O-])c1cccc(Cl)c1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003308,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1cccc(Cl)c1","entity_kind":"structure_defined","exclude_reason":"","id":7570,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","inchi_key":"KMAQZIILEGKYQZ-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7571","pka_numeric":"-12.15","pka_type":"pKaH1","pka_value":-12.15,"pka_value_reported":"-12.15","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1952","pub_year_iupac":"1952","qc_status":"eligible","record_role":"representative","reference":"B91","review_flag":"","smiles":"O=[N+]([O-])c1cccc(Cl)c1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7571","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1cccc(Cl)c1","temperature_c":18.0,"temperature_numeric_c":"18.0","year_kind":"original_publication","year_value":"1952"},{"all_qc_reasons":"","candidate_record_id":"within_source:762b44cf7a7f65b2ed4305c2f321a4e0bd6245b7f0ffbc203edabf33e77499b6","canonical_smiles":"O=[N+]([O-])c1cccc(F)c1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003310,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1cccc(F)c1","entity_kind":"structure_defined","exclude_reason":"","id":7572,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","inchi_key":"WMASLRCNNKMRFP-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7573","pka_numeric":"-12.15","pka_type":"pKaH1","pka_value":-12.15,"pka_value_reported":"-12.15","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1952","pub_year_iupac":"1952","qc_status":"eligible","record_role":"representative","reference":"B91","review_flag":"","smiles":"O=[N+]([O-])c1cccc(F)c1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7573","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1cccc(F)c1","temperature_c":18.0,"temperature_numeric_c":"18.0","year_kind":"original_publication","year_value":"1952"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:136904","canonical_smiles":"O=[N+](O)c1ccccc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1036798,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:O=[N+](O)c1ccccc1","entity_kind":"structure_defined","exclude_reason":"","id":136903,"identifier_type":"smiles_valid","inchi":"","inchi_key":"WKJCOXIVDNKDAA-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"136904","pka_numeric":"-11.74","pka_type":"","pka_value":-11.74,"pka_value_reported":"-11.74","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"O=[N+](O)c1ccccc1","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:136904","source_type":"database_curated","structure_smiles":"O=[N+](O)c1ccccc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:136829","canonical_smiles":"C[N+](=O)O","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1036770,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:C[N+](=O)O","entity_kind":"structure_defined","exclude_reason":"","id":136828,"identifier_type":"smiles_valid","inchi":"","inchi_key":"UQMGHOWWKQFNQM-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"136829","pka_numeric":"-11.7","pka_type":"","pka_value":-11.7,"pka_value_reported":"-11.7","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"C[N+](=O)O","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:136829","source_type":"database_curated","structure_smiles":"C[N+](=O)O","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:137052","canonical_smiles":"O=[N+](O)c1ccc(Br)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1036844,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:O=[N+](O)c1ccc(Br)cc1","entity_kind":"structure_defined","exclude_reason":"","id":137051,"identifier_type":"smiles_valid","inchi":"","inchi_key":"LSGDTUUWVVMAMJ-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"137052","pka_numeric":"-11.6","pka_type":"","pka_value":-11.6,"pka_value_reported":"-11.6","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"O=[N+](O)c1ccc(Br)cc1","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:137052","source_type":"database_curated","structure_smiles":"O=[N+](O)c1ccc(Br)cc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"within_source:a6217991d0495de24da2b594fef3ebbdd1270dab6b217a0f1365976f9870b3b6","canonical_smiles":"O=[N+]([O-])c1ccc(Cl)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003309,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(Cl)cc1","entity_kind":"structure_defined","exclude_reason":"","id":7571,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","inchi_key":"CZGCEKJOLUNIFY-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7572","pka_numeric":"-11.56","pka_type":"pKaH1","pka_value":-11.56,"pka_value_reported":"-11.56","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1952","pub_year_iupac":"1952","qc_status":"eligible","record_role":"representative","reference":"B91","review_flag":"","smiles":"O=[N+]([O-])c1ccc(Cl)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7572","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(Cl)cc1","temperature_c":18.0,"temperature_numeric_c":"18.0","year_kind":"original_publication","year_value":"1952"},{"all_qc_reasons":"","candidate_record_id":"within_source:55711ccd6aa6501caa778b8fc07bdbde161cbe8b1175f5e6d51d3d43d84a8335","canonical_smiles":"O=[N+]([O-])c1ccc(F)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003311,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccc(F)cc1","entity_kind":"structure_defined","exclude_reason":"","id":7573,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","inchi_key":"WFQDTOYDVUWQMS-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7574","pka_numeric":"-11.5","pka_type":"pKaH1","pka_value":-11.5,"pka_value_reported":"-11.5","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1952","pub_year_iupac":"1952","qc_status":"eligible","record_role":"representative","reference":"B91","review_flag":"","smiles":"O=[N+]([O-])c1ccc(F)cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7574","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccc(F)cc1","temperature_c":18.0,"temperature_numeric_c":"18.0","year_kind":"original_publication","year_value":"1952"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:135331","canonical_smiles":"O=C(Cl)c1ccc([N+](=O)[O-])cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1035879,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:O=C(Cl)c1ccc([N+](=O)[O-])cc1","entity_kind":"structure_defined","exclude_reason":"","id":135330,"identifier_type":"smiles_valid","inchi":"","inchi_key":"SKDHHIUENRGTHK-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"135331","pka_numeric":"-11.47","pka_type":"","pka_value":-11.47,"pka_value_reported":"-11.47","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"O=C(Cl)c1ccc([N+](=O)[O-])cc1","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:135331","source_type":"database_curated","structure_smiles":"O=C(Cl)c1ccc([N+](=O)[O-])cc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:120223","canonical_smiles":"C[C+](C)c1ccccc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1031204,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:C[C+](C)c1ccccc1","entity_kind":"structure_defined","exclude_reason":"","id":120222,"identifier_type":"smiles_valid","inchi":"","inchi_key":"VIIUAOIIIWQLIB-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"120223","pka_numeric":"-11.35","pka_type":"","pka_value":-11.35,"pka_value_reported":"-11.35","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"C[C+](C)c1ccccc1","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:120223","source_type":"database_curated","structure_smiles":"C[C+](C)c1ccccc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:135330","canonical_smiles":"O=C(Cl)c1cccc([N+](=O)[O-])c1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1035878,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:O=C(Cl)c1cccc([N+](=O)[O-])c1","entity_kind":"structure_defined","exclude_reason":"","id":135329,"identifier_type":"smiles_valid","inchi":"","inchi_key":"NXTNASSYJUXJDV-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"135330","pka_numeric":"-11.35","pka_type":"","pka_value":-11.35,"pka_value_reported":"-11.35","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"O=C(Cl)c1cccc([N+](=O)[O-])c1","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:135330","source_type":"database_curated","structure_smiles":"O=C(Cl)c1cccc([N+](=O)[O-])c1","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"within_source:6d6fa30a7f4a0f23ecf89524083b6a249928baffb0c2a58afb6bb3a9924eff55","canonical_smiles":"Cc1ccc([N+](=O)[O-])cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003314,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:Cc1ccc([N+](=O)[O-])cc1","entity_kind":"structure_defined","exclude_reason":"","id":14692,"identifier_type":"smiles_valid","inchi":"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","inchi_key":"ZPTVNYMJQHSSEA-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"14693","pka_numeric":"-11.27","pka_type":"pKaH1","pka_value":-11.27,"pka_value_reported":"-11.27","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1929","pub_year_iupac":"1929","qc_status":"eligible","record_role":"representative","reference":"V15","review_flag":"","smiles":"Cc1ccc([N+](=O)[O-])cc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:14693","source_type":"literature_digitized","structure_smiles":"Cc1ccc([N+](=O)[O-])cc1","temperature_c":24.0,"temperature_numeric_c":"24.0","year_kind":"original_publication","year_value":"1929"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:135299","canonical_smiles":"O=C(Cl)c1ccc(Cl)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1035859,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:O=C(Cl)c1ccc(Cl)cc1","entity_kind":"structure_defined","exclude_reason":"","id":135298,"identifier_type":"smiles_valid","inchi":"","inchi_key":"RKIDDEGICSMIJA-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"135299","pka_numeric":"-11.27","pka_type":"","pka_value":-11.27,"pka_value_reported":"-11.27","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"O=C(Cl)c1ccc(Cl)cc1","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:135299","source_type":"database_curated","structure_smiles":"O=C(Cl)c1ccc(Cl)cc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"within_source:ac05b52921348046e7994403e39a3d25be3640d8ce304ee05094c5658e266352","canonical_smiles":"O=[N+]([O-])c1ccccc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1003306,"confidence":"C","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"IUPAC_high_confidence_v2.3","dataset_notes":"IUPAC critically-assessed aqueous pKa (Serjeant/Perrin, up to ~1970). Gold standard quality.","doi":"10.5281/zenodo.7236452","entity_key":"smiles:O=[N+]([O-])c1ccccc1","entity_kind":"structure_defined","exclude_reason":"","id":7566,"identifier_type":"smiles_valid","inchi":"InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","inchi_key":"LQNUZADURLCDLV-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"O6","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"7567","pka_numeric":"-11.26","pka_type":"pKaH1","pka_value":-11.26,"pka_value_reported":"-11.26","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"1952","pub_year_iupac":"1952","qc_status":"eligible","record_role":"representative","reference":"B91","review_flag":"","smiles":"O=[N+]([O-])c1ccccc1","solvent":"water","solvent_normalized":"water","source_detail":"IUPAC reference books digitized by MIT Green Group","source_qc_comment":"","source_qc_flag":"","source_row_id":"49ada355a6a2:7567","source_type":"literature_digitized","structure_smiles":"O=[N+]([O-])c1ccccc1","temperature_c":18.0,"temperature_numeric_c":"18.0","year_kind":"original_publication","year_value":"1952"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:135298","canonical_smiles":"O=C(Cl)c1ccccc1Cl","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1035858,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:O=C(Cl)c1ccccc1Cl","entity_kind":"structure_defined","exclude_reason":"","id":135297,"identifier_type":"smiles_valid","inchi":"","inchi_key":"ONIKNECPXCLUHT-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"135298","pka_numeric":"-11.21","pka_type":"","pka_value":-11.21,"pka_value_reported":"-11.21","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"O=C(Cl)c1ccccc1Cl","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:135298","source_type":"database_curated","structure_smiles":"O=C(Cl)c1ccccc1Cl","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:120222","canonical_smiles":"CCc1ccc(C)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1031203,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:CCc1ccc(C)cc1","entity_kind":"structure_defined","exclude_reason":"","id":120221,"identifier_type":"smiles_valid","inchi":"","inchi_key":"JRLPEMVDPFPYPJ-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"120222","pka_numeric":"-11.2","pka_type":"","pka_value":-11.2,"pka_value_reported":"-11.2","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"CCc1ccc(C)cc1","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:120222","source_type":"database_curated","structure_smiles":"CCc1ccc(C)cc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"},{"all_qc_reasons":"","candidate_record_id":"row:49ada355a6a2:135234","canonical_smiles":"Cc1ccc(C(=O)Cl)cc1","chem_class":"","chem_subclass":"","chem_superclass":"","coconut_id":"","compound_id":1035825,"confidence":"B","confidence_basis":"inherited_input_annotation_not_independently_validated","data_type":"experimental","dataset_name":"pKaHub_combined","dataset_notes":"Benchmark dataset from Sipos-Szab\u00f3 et al. JCIM. Aggregates 18 curated experimental sources.","doi":"10.1021/acs.jcim.6c00107","entity_key":"smiles:Cc1ccc(C(=O)Cl)cc1","entity_kind":"structure_defined","exclude_reason":"","id":135233,"identifier_type":"smiles_valid","inchi":"","inchi_key":"NQUVCRCCRXRJCK-UHFFFAOYSA-N","is_glycoside":"","license_status":"upstream_version_specific_review_pending","method":"","n_source_rows":1,"np_class":"","np_likeness":"","np_name":"","np_pathway":"","np_superclass":"","organism":"","original_csv_line":"135234","pka_numeric":"-11.18","pka_type":"","pka_value":-11.18,"pka_value_reported":"-11.18","provenance_status":"dataset_doi_present;original_publication_verification_pending","pub_year":"2016","pub_year_iupac":"","qc_status":"eligible","record_role":"representative","reference":"ibond_AttenGpKa","review_flag":"","smiles":"Cc1ccc(C(=O)Cl)cc1","solvent":"water","solvent_normalized":"water","source_detail":"pKaHub subset: ibond_AttenGpKa","source_qc_comment":"No charge state transition assigned","source_qc_flag":"exclude","source_row_id":"49ada355a6a2:135234","source_type":"database_curated","structure_smiles":"Cc1ccc(C(=O)Cl)cc1","temperature_c":null,"temperature_numeric_c":"","year_kind":"compilation_year","year_value":"2016"}],"scope":"representatives","total":149189,"total_pages":2984}
