{ "arctander_parse_counts": { "arctander_source_available_masked_no_clean_crosswalk_hit": 27, "parsed_from_arctander": 57, "parsed_from_arctander_multihot": 28 }, "class_z_carriers": [ "142-91-6", "25265-71-8", "64-17-5", "84-66-2", "SMILES:CC(O)CO" ], "coverage_table": { "class_z_carriers_character_excluded": 5, "materials_with_authoritative_character_label_taxonomy_reference_plus_parsed_from_source_excluding_z": 89, "materials_with_both_axes_excluding_z": 20, "materials_with_neither_axis_excluding_z": 502, "materials_with_substantivity_measured_poucher_model_ready": 170, "per_class_character_counts": { "A": 6, "B": 8, "C": 5, "D": 2, "E": 2, "F": 10, "G": 17, "H": 12, "I": 3, "J": 2, "K": 2, "L": 3, "M": 3, "N": 0, "O": 0, "P": 4, "Q": 7, "R": 7, "S": 5, "T": 0, "U": 3, "V": 3, "W": 17, "X": 7, "Y": 1, "Z": 0 } }, "crosswalk_version": "v8.1", "dataset_scope": [ "data/empirical_dataset_v8.jsonl" ], "discrimination_precheck": { "formula_labelled_by_genre": { "amber_oriental": 523, "citrus_cologne": 548, "floral_woody": 483, "fougere": 489, "wildcard": 974 }, "genre_profiles": { "amber_oriental": [ "B", "C", "F", "G", "H", "L", "P", "Q", "R", "S", "W", "X" ], "citrus_cologne": [ "A", "B", "C", "D", "E", "F", "G", "H", "P", "Q", "R", "S", "V", "W", "X" ], "floral_woody": [ "A", "B", "C", "F", "G", "H", "P", "Q", "R", "S", "V", "W", "X" ], "fougere": [ "A", "B", "C", "F", "G", "H", "L", "M", "P", "Q", "R", "S", "W", "X" ], "wildcard": [ "B", "C", "F", "G", "H", "I", "J", "K", "L", "M", "Q", "R", "S", "V", "W", "X" ] }, "mean_pairwise_jaccard": 0.7177742763772176, "method": "per-genre formula-level set Jaccard over 26-class character labels; class active if present in >=5% of labelled formulas for genre", "pairwise": [ { "intersection": [ "B", "C", "F", "G", "H", "P", "Q", "R", "S", "W", "X" ], "jaccard": 0.6875, "left": "amber_oriental", "right": "citrus_cologne", "union": [ "A", "B", "C", "D", "E", "F", "G", "H", "L", "P", "Q", "R", "S", "V", "W", "X" ] }, { "intersection": [ "B", "C", "F", "G", "H", "P", "Q", "R", "S", "W", "X" ], "jaccard": 0.7857142857142857, "left": "amber_oriental", "right": "floral_woody", "union": [ "A", "B", "C", "F", "G", "H", "L", "P", "Q", "R", "S", "V", "W", "X" ] }, { "intersection": [ "B", "C", "F", "G", "H", "L", "P", "Q", "R", "S", "W", "X" ], "jaccard": 0.8571428571428571, "left": "amber_oriental", "right": "fougere", "union": [ "A", "B", "C", "F", "G", "H", "L", "M", "P", "Q", "R", "S", "W", "X" ] }, { "intersection": [ "B", "C", "F", "G", "H", "L", "Q", "R", "S", "W", "X" ], "jaccard": 0.6470588235294118, "left": "amber_oriental", "right": "wildcard", "union": [ "B", "C", "F", "G", "H", "I", "J", "K", "L", "M", "P", "Q", "R", "S", "V", "W", "X" ] }, { "intersection": [ "A", "B", "C", "F", "G", "H", "P", "Q", "R", "S", "V", "W", "X" ], "jaccard": 0.8666666666666667, "left": "citrus_cologne", "right": "floral_woody", "union": [ "A", "B", "C", "D", "E", "F", "G", "H", "P", "Q", "R", "S", "V", "W", "X" ] }, { "intersection": [ "A", "B", "C", "F", "G", "H", "P", "Q", "R", "S", "W", "X" ], "jaccard": 0.7058823529411765, "left": "citrus_cologne", "right": "fougere", "union": [ "A", "B", "C", "D", "E", "F", "G", "H", "L", "M", "P", "Q", "R", "S", "V", "W", "X" ] }, { "intersection": [ "B", "C", "F", "G", "H", "Q", "R", "S", "V", "W", "X" ], "jaccard": 0.55, "left": "citrus_cologne", "right": "wildcard", "union": [ "A", "B", "C", "D", "E", "F", "G", "H", "I", "J", "K", "L", "M", "P", "Q", "R", "S", "V", "W", "X" ] }, { "intersection": [ "A", "B", "C", "F", "G", "H", "P", "Q", "R", "S", "W", "X" ], "jaccard": 0.8, "left": "floral_woody", "right": "fougere", "union": [ "A", "B", "C", "F", "G", "H", "L", "M", "P", "Q", "R", "S", "V", "W", "X" ] }, { "intersection": [ "B", "C", "F", "G", "H", "Q", "R", "S", "V", "W", "X" ], "jaccard": 0.6111111111111112, "left": "floral_woody", "right": "wildcard", "union": [ "A", "B", "C", "F", "G", "H", "I", "J", "K", "L", "M", "P", "Q", "R", "S", "V", "W", "X" ] }, { "intersection": [ "B", "C", "F", "G", "H", "L", "M", "Q", "R", "S", "W", "X" ], "jaccard": 0.6666666666666666, "left": "fougere", "right": "wildcard", "union": [ "A", "B", "C", "F", "G", "H", "I", "J", "K", "L", "M", "P", "Q", "R", "S", "V", "W", "X" ] } ] }, "effective_n": { "both_axes_materials_excluding_z": 20, "character_head_materials_excluding_z": 89, "substantivity_head_materials": 170 }, "go_no_go_frame": { "amber": "character axis too sparse, substantivity axis strong -> publish/ship substantivity forward result first and grow character coverage separately", "green": "character coverage + per-class counts sufficient -> proceed to Phase 2.5 gate then Phase 3 training", "red": "discrimination probe high -> do not train" }, "label_provenance_counts_in_universe": { "parsed-from-source": 57, "taxonomy-reference": 37 }, "masked_unlabelled_materials_excluding_z": [ "100-51-6", "100-52-7", "100-86-7", "10031-93-5", "10031-96-6", "101-41-7", "101-48-4", "101-81-5", "101-84-8", "101-94-0", "101-97-3", "102-13-6", "102-16-9", "102-20-5", "103-26-4", "103-36-6", "103-41-3", "103-45-7", "103-48-0", "103-53-7", "103-54-8", "103-56-0", "103-61-7", "103-82-2", "103-95-7", "104-21-2", "104-53-0", "104-54-1", "104-55-2", "104-57-4", "104-62-1", "104-65-4", "104-67-6", "10482-77-6", "10486-14-3", "105-13-5", "105-53-3", "105-85-1", "105-86-2", "105-87-3", "105-95-3", "106-21-8", "106-24-1", "106-25-2", "106-26-3", "106-29-6", "106-30-9", "110-17-8", "110-19-0", "110-41-8", "110-44-1", "111-12-6", "111-79-5", "112-14-1", "112-17-4", "112-30-1", "112-44-7", "112-53-8", "1132639-46-3", "115-95-7", "115-99-1", "117-98-6", "118-58-1", "118-61-6", "119-36-8", "120-50-3", "120-51-4", "120-72-9", "121-32-4", "121-33-5", "121-34-6", "121-98-2", "122-00-9", "122-03-2", "122-40-7", "122-44-1", "122-57-6", "122-63-4", "122-67-8", "122-70-3", "122-74-7", "122-78-1", "122-97-4", "123-08-0", "123-11-5", "123-72-8", "124-19-6", "126-64-7", "127-41-3", "127-42-4", "127-51-5", "1335-46-2", "134-20-3", "138-86-3", "139-02-6", "140-39-6", "141-12-8", "141-14-0", "141-25-3", "141-78-6", "141-97-9", "143-08-8", "143-13-5", "144-39-8", "14901-07-6", "150-78-7", "150-84-5", "1551-44-6", "16409-43-1", "17283-81-7", "19870-74-7", "2039-67-0", "2049-96-9", "2050-08-0", "21145-77-7", "2173-56-0", "2216-51-5", "2244-16-8", "23696-85-7", "24851-98-7", "32388-55-9", "328-50-7", "33704-61-9", "43052-87-5", "4602-84-0", "501-52-0", "507-70-0", "513-86-0", "5137-52-0", "515-03-7", "515-69-5", "5392-40-1", "540-18-1", "541-91-3", "54452-50-3", "5451-52-5", "56-12-2", "562-74-3", "60-35-5", "600-18-0", "606-09-1", "615-90-3", "623-42-7", "62395-45-3", "624-15-7", "624-54-4", "6259-76-3", "628-63-7", "6382-14-5", "64-19-7", "6485-40-1", "65-85-0", "65405-77-8", "66068-84-6", "67-63-0", "67-64-1", "67-66-3", "674-86-6", "6790-58-5", "6790-58-9", "68039-33-4", "68127-65-1", "68606-83-7", "68916-26-7", "6938-46-1", "706-14-9", "7143-69-3", "7149-26-0", "7462-86-6", "75-07-0", "76-49-3", "77-54-3", "77-83-8", "78-37-5", "79-69-6", "80-56-8", "8000-25-7", "8000-27-9", "8000-28-0", "8000-34-8", "8000-42-8", "8000-46-2", "8002-73-1", "8006-78-8", "8006-81-3", "8006-87-9", "8007-00-9", "8007-01-0", "8007-06-5", "8007-46-3", "8007-75-8", "8007-80-5", "8008-31-9", "8008-45-5", "8008-56-8", "8008-57-9", "8013-76-1", "8014-09-3", "8014-17-3", "8015-01-0", "8015-61-0", "8015-77-8", "8016-26-0", "8016-38-4", "8016-63-5", "8016-78-2", "8016-96-4", "8022-96-6", "8023-75-2", "8023-79-2", "8023-91-4", "8024-13-1", "8024-43-9", "8031-03-6", "8032-35-1", "8046-19-3", "8047-24-3", "8050-07-5", "81-15-2", "816-66-0", "83-54-5", "83-66-9", "84012-66-8", "85-91-6", "85409-36-9", "85940-31-4", "87-19-4", "87-22-9", "87-25-2", "89-43-0", "89-86-1", "89997-75-1", "90-17-5", "9000-50-4", "9000-64-0", "9000-64-2", "9000-72-0", "928-97-2", "93-15-2", "93-28-7", "93-58-3", "93-89-0", "94-30-4", "94-47-3", "94-48-4", "94-59-7", "94-90-6", "97-54-1", "99-50-3", "99-96-7", "NATURAL:68916-26-7", "NATURAL:8000-25-7", "NATURAL:8000-28-0", "NATURAL:8000-46-2", "NATURAL:8000-66-6", "NATURAL:8006-87-9", "NATURAL:8007-01-0", "NATURAL:8007-35-0", "NATURAL:8008-52-4", "NATURAL:8008-56-8", "NATURAL:8008-57-9", "NATURAL:8014-17-3", "NATURAL:8016-23-7", "NATURAL:8016-37-3", "NATURAL:8016-96-4", "NATURAL:8023-83-4", "NATURAL:8029-66-5", "NATURAL:9000-05-9", "NATURAL:9000-78-6", "SMILES:BrC=Cc1ccccc1", "SMILES:C#CCO", "SMILES:C(CCC(=O)O)CC(=O)O", "SMILES:C(CN)C(=O)O", "SMILES:C1=CC(=CC=C1CO)O", "SMILES:C1CCSC1", "SMILES:C1CNCCN1", "SMILES:C=C(C)C(=O)OC", "SMILES:C=C(C)C(=O)OCC", "SMILES:C=C(C)C1CC=C(C)C(=O)C1", "SMILES:C=C(C)C1CC=C(C)C(O)C1", "SMILES:C=C(C)C1CC=C(C)C(OC(C)=O)C1", "SMILES:C=C(C)CCCC(C)CCOC(=O)CC", "SMILES:C=C(C)OC(C)=O", "SMILES:C=C1C2CCC(C2)C1(C)C", "SMILES:C=CC(C)(CCC=C(C)C)OC(=O)C(C)C", "SMILES:C=CC(C)=O", "SMILES:C=CC=O", "SMILES:C=CCCC(C)=O", "SMILES:C=CCCCCCC", "SMILES:C=CCCCCCCCCC(=O)O", "SMILES:C=CCCCCCCCCC(=O)OC", "SMILES:C=CCCCCCCCCCO", "SMILES:C=CCO", "SMILES:C=CCOCCO", "SMILES:C=CCc1ccc(OC(C)=O)c(OC)c1", "SMILES:C=CCc1ccc(OC)c(OC)c1", "SMILES:C=Cc1ccc(O)c(OC)c1", "SMILES:CC(=O)C(=O)O", "SMILES:CC(=O)C(C)=O", "SMILES:CC(=O)C=O", "SMILES:CC(=O)CC(=O)c1ccccc1", "SMILES:CC(=O)CC(C)C", "SMILES:CC(=O)OC(C)(C)C1CCC(C)CC1", "SMILES:CC(=O)OC(C)(C)CCc1ccccc1", "SMILES:CC(=O)OC(C)C", "SMILES:CC(=O)OC(C)CC(C)C", "SMILES:CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl", "SMILES:CC(=O)OC1(C(C)C)C=CC(C)CC1", "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", "SMILES:CC(=O)OCC(C)C", "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O", "SMILES:CC(=O)OCC=Cc1ccccc1", "SMILES:CC(=O)OCCOC(C)=O", "SMILES:CC(=O)c1ccc(C)cc1C", "SMILES:CC(=O)c1ccc(Cl)cc1", "SMILES:CC(=O)c1ccc(O)cc1", "SMILES:CC(=O)c1ccc2ccccc2c1", "SMILES:CC(=O)c1cccs1", "SMILES:CC(C)(C)C1CCC(=O)CC1", "SMILES:CC(C)(C)C1CCC(O)CC1", "SMILES:CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1", "SMILES:CC(C)(C)O", "SMILES:CC(C)(C)c1ccc(O)c(O)c1", "SMILES:CC(C)(C)c1ccc(O)cc1", "SMILES:CC(C)(O)CCc1ccccc1", "SMILES:CC(C)(O)Cc1ccccc1", "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1", "SMILES:CC(C)=C1CCC(C)C2=C(C1)C(C)CC2", "SMILES:CC(C)=C1CCC(C)CC1=O", "SMILES:CC(C)=CCCC(C)CC=O", "SMILES:CC(C)=CCCC(C)CCOC=O", "SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3", "SMILES:CC(C)=CCC[C@H](C)CCO", "SMILES:CC(C)C(=O)O", "SMILES:CC(C)C(=O)OCCCc1ccccc1", "SMILES:CC(C)C(=O)OCCc1ccccc1", "SMILES:CC(C)C(=O)OCc1ccccc1", "SMILES:CC(C)C(N)C(=O)O", "SMILES:CC(C)C=O", "SMILES:CC(C)CC(=O)CC(C)C", "SMILES:CC(C)CC(=O)OCc1ccccc1", "SMILES:CC(C)CC(C)O", "SMILES:CC(C)CC(N)C(=O)O", "SMILES:CC(C)CC(O)CC(C)C", "SMILES:CC(C)CCCC(C)CCO", "SMILES:CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "SMILES:CC(C)CCN", "SMILES:CC(C)CCOC(=O)Cc1ccccc1", "SMILES:CC(C)CCOC(=O)c1ccccc1", "SMILES:CC(C)CCOC(=O)c1ccccc1O", "SMILES:CC(C)CCOC=O", "SMILES:CC(C)CN", "SMILES:CC(C)CO", "SMILES:CC(C)COC(=O)C(C)C", "SMILES:CC(C)COC(=O)c1ccccc1O", "SMILES:CC(C)C[C@H](N)C(=O)O", "SMILES:CC(C)Cc1ccc2ccccc2n1", "SMILES:CC(C)N", "SMILES:CC(C)[C@H](N)C(=O)O", "SMILES:CC(C)c1ccc(C=O)cc1", "SMILES:CC(C)c1ccc(CO)cc1", "SMILES:CC(C)c1ccc(O)cc1", "SMILES:CC(C)c1cccc(C(C)C)c1O", "SMILES:CC(C)c1ccccc1O", "SMILES:CC(C=O)=Cc1ccccc1", "SMILES:CC(C=O)c1ccccc1", "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1", "SMILES:CC(CN)O", "SMILES:CC(N)C(=O)O", "SMILES:CC(O)C(=O)O", "SMILES:CC(O)C(C)O", "SMILES:CC(O)CC(C)(C)O", "SMILES:CC(O)CCO", "SMILES:CC(O)CNCC(C)O", "SMILES:CC(O)COCC(C)O", "SMILES:CC(O)c1ccccc1", "SMILES:CC1=C(O)C(=O)CC1", "SMILES:CC1=CC(=O)CC(C)(C)C1", "SMILES:CC1=CC=C(C(C)C)CC1", "SMILES:CC1=CCC2CC1C2(C)C", "SMILES:CC1CCC(C(C)C)C(=O)C1", "SMILES:CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1", "SMILES:CC1CCC(C(C)C)CC1", "SMILES:CC1CCCC2(C)CCCCC12O", "SMILES:CC1CCCCN1", "SMILES:CC1CO1", "SMILES:CC1COC(=O)O1", "SMILES:CC1OC1C1CCC2(C)OC2C1", "SMILES:CC=CC=CCO", "SMILES:CC=Cc1ccc(OC(C)=O)c(OC)c1", "SMILES:CC=Cc1ccc(OC)c(OC)c1", "SMILES:CCC(=O)CC", "SMILES:CCC(=O)O", "SMILES:CCC(=O)OCC=Cc1ccccc1", "SMILES:CCC(=O)OCCC(C)C", "SMILES:CCC(C)(C)O", "SMILES:CCC(C)(O)CC", "SMILES:CCC(C)(O)CCCC(C)C", "SMILES:CCC(C)=O", "SMILES:CCC(C)C", "SMILES:CCC(C)C(N)C(=O)O", "SMILES:CCC(C)C=O", "SMILES:CCC(C)CC(=O)O", "SMILES:CCC(C)CN", "SMILES:CCC(C)O", "SMILES:CCC(C)OC(C)=O", "SMILES:CCC(C=O)CC", "SMILES:CCC(CC)C(=O)O", "SMILES:CCC(CC)CO", "SMILES:CCC(O)c1ccccc1", "SMILES:CCC=O", "SMILES:CCCC(=O)O", "SMILES:CCCC(=O)OCC", "SMILES:CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC", "SMILES:CCCC(=O)OCC=Cc1ccccc1", "SMILES:CCCC(=O)OCCC(C)C", "SMILES:CCCC(=O)OCCc1ccccc1", "SMILES:CCCC(=O)OCc1ccccc1", "SMILES:CCCC(C)=O", "SMILES:CCCC(O)C(CC)CO", "SMILES:CCCC1CCC(=O)O1", "SMILES:CCCCC(=O)CC", "SMILES:CCCCC(=O)O", "SMILES:CCCCC(CC)CO", "SMILES:CCCCC(CC)COC(C)=O", "SMILES:CCCCC1CCC(=O)O1", "SMILES:CCCCCC#CC(=O)OC", "SMILES:CCCCCC(=O)OC", "SMILES:CCCCCC(=O)OCC(C)C", "SMILES:CCCCCC(C)=O", "SMILES:CCCCCC1CCC(=O)O1", "SMILES:CCCCCCC#CC(=O)OC", "SMILES:CCCCCCC(=O)O", "SMILES:CCCCCCC(=O)OC", "SMILES:CCCCCCC(=O)OCC", "SMILES:CCCCCCC(C)=O", "SMILES:CCCCCCC(C=O)=Cc1ccccc1", "SMILES:CCCCCCC=CC(=O)OC", "SMILES:CCCCCCCC(=O)O", "SMILES:CCCCCCCC(=O)OC", "SMILES:CCCCCCCC(=O)OCC", "SMILES:CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", "SMILES:CCCCCCCCC(=O)O", "SMILES:CCCCCCCCCC(=O)O", "SMILES:CCCCCCCCCC(=O)OC", "SMILES:CCCCCCCCCC(=O)OCC", "SMILES:CCCCCCCCCC(C)=O", "SMILES:CCCCCCCCCCC(=O)O", "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", "SMILES:CCCCCCCCCCCC(=O)O", "SMILES:CCCCCCCCCCCC(=O)OC", "SMILES:CCCCCCCCCCCC(=O)OCC", "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", "SMILES:CCCCCCCCCCCCCC(=O)OCCCC", "SMILES:CCCCCCCCCCCCCCCC(=O)O", "SMILES:CCCCCCCCCCCCCCCCCC(=O)O", "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCC", "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", "SMILES:CCCCCCCCCCCCCCCCO", "SMILES:CCCCCCCCCCO", "SMILES:CCCCCCCCCCOC(C)=O", "SMILES:CCCCCCCCO", "SMILES:CCCCCCCCOC(C)=O", "SMILES:CCCCCCCCOC=O", "SMILES:CCCCCCCCS", "SMILES:CCCCCCCOC(C)=O", "SMILES:CCCCCCCOC=O", "SMILES:CCCCCCN", "SMILES:CCCCCCO", "SMILES:CCCCCCS", "SMILES:CCCCCN", "SMILES:CCCCCO", "SMILES:CCCCCS", "SMILES:CCCCN", "SMILES:CCCCO", "SMILES:CCCCOC(=O)C(C)C", "SMILES:CCCCOC(=O)CC(C)C", "SMILES:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC", "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", "SMILES:CCCCOC(=O)CCC", "SMILES:CCCCOC(=O)CCCCCCCCC(=O)OCCCC", "SMILES:CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC", "SMILES:CCCCOC(=O)c1ccc(O)cc1", "SMILES:CCCCOC(=O)c1ccccc1C(=O)OCCCC", "SMILES:CCCCS", "SMILES:CCCN", "SMILES:CCCN(CCC)CCC", "SMILES:CCCO", "SMILES:CCCOC(=O)CC", "SMILES:CCCOC(=O)CCC", "SMILES:CCCOC(=O)CCCCC(=O)OCCC", "SMILES:CCCOC(=O)c1cc(O)c(O)c(O)c1", "SMILES:CCCOC(=O)c1ccc(O)cc1", "SMILES:CCCOC(C)=O", "SMILES:CCCOC=O", "SMILES:CCCS", "SMILES:CCCSCCC", "SMILES:CCCc1ccc(OC)cc1", "SMILES:CCNCC", "SMILES:CCOC(=O)C(C)C", "SMILES:CCOC(=O)C(C)O", "SMILES:CCOC(=O)C1OC1(C)c1ccccc1", "SMILES:CCOC(=O)C=Cc1ccccc1", "SMILES:CCOC(=O)CC", "SMILES:CCOC(=O)CC(=O)OCC", "SMILES:CCOC(=O)CC(=O)c1ccccc1", "SMILES:CCOC(=O)CC(C)C", "SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", "SMILES:CCOC(=O)c1ccccc1", "SMILES:CCOC(=O)c1ccccc1N", "SMILES:CCOC(C)OCC", "SMILES:CCOC=O", "SMILES:CCOCC", "SMILES:CCOCCOCCO", "SMILES:CCOc1ccc2ccccc2c1", "SMILES:CCS", "SMILES:CCSSCC", "SMILES:CC[C@H](C)[C@H](N)C(=O)O", "SMILES:CCc1ccc(C)nc1", "SMILES:CCc1ccccn1", "SMILES:CN(C)C", "SMILES:CNCC(=O)O", "SMILES:CNc1ccccc1C(=O)OC", "SMILES:COC(=O)C=Cc1ccccc1", "SMILES:COC(=O)CC(=O)OC", "SMILES:COC(=O)CC(C)=O", "SMILES:COC(=O)CCC(=O)OC", "SMILES:COC(=O)CCc1ccccc1", "SMILES:COC(=O)Cc1ccccc1", "SMILES:COC(=O)c1ccc(C)cc1", "SMILES:COC(=O)c1ccc(O)cc1", "SMILES:COC(=O)c1ccccc1O", "SMILES:COC(=O)c1cccnc1", "SMILES:COC(C)=O", "SMILES:COC=O", "SMILES:COCOC", "SMILES:COc1cc(C)ccc1O", "SMILES:COc1ccc(C(=O)O)cc1", "SMILES:COc1ccc(C(C)=O)cc1", "SMILES:COc1ccc(C)cc1", "SMILES:COc1ccc(CO)cc1", "SMILES:COc1ccc(COC(=O)Cc2ccccc2)cc1", "SMILES:COc1ccc(COC(C)=O)cc1", "SMILES:COc1ccc2ccccc2c1", "SMILES:COc1cccc(C)c1", "SMILES:COc1cccc(OC)c1O", "SMILES:COc1ccccc1", "SMILES:COc1ccccc1-c1ccccc1", "SMILES:COc1ccccc1OC", "SMILES:CS(C)=O", "SMILES:CSC", "SMILES:CSCCC(=O)O", "SMILES:CSCCC(N)C(=O)O", "SMILES:CSc1ccccc1", "SMILES:C[C@@H](O)[C@H](N)C(=O)O", "SMILES:Cc1ccc(C(C)(C)C)c(O)c1", "SMILES:Cc1ccc(C(C)C)c(O)c1", "SMILES:Cc1ccc(C(C)C)cc1", "SMILES:Cc1ccc(C)c(O)c1", "SMILES:Cc1ccc(C=O)cc1", "SMILES:Cc1ccc(O)c(C)c1", "SMILES:Cc1ccc(O)cc1C", "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", "SMILES:Cc1ccc2ccccc2c1", "SMILES:Cc1ccc2ncccc2c1", "SMILES:Cc1cccc(C)c1", "SMILES:Cc1cccc(C)n1", "SMILES:Cc1cccc(O)c1", "SMILES:Cc1cccc2ccccc12", "SMILES:Cc1ccccc1", "SMILES:Cc1ccccc1C", "SMILES:Cc1ccccc1O", "SMILES:Cc1ccccn1", "SMILES:Cc1ccnc(C)c1", "SMILES:Cc1cncc(C)n1", "SMILES:Cc1cnccn1", "SMILES:Cn1cccc1", "SMILES:NC(=O)CC[C@H](N)C(=O)O", "SMILES:NC(=O)C[C@H](N)C(=O)O", "SMILES:NC(CC(=O)O)C(=O)O", "SMILES:NC(Cc1ccccc1)C(=O)O", "SMILES:NCC(=O)O", "SMILES:NCCCCC(N)C(=O)O", "SMILES:NCCCCN", "SMILES:NCCCC[C@H](N)C(=O)O", "SMILES:NCCc1ccc(O)cc1", "SMILES:NCCc1ccccc1", "SMILES:N[C@@H](CC(=O)O)C(=O)O", "SMILES:N[C@@H](CS)C(=O)O", "SMILES:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O", "SMILES:N[C@@H](Cc1ccccc1)C(=O)O", "SMILES:O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O", "SMILES:O=C(CO)CO", "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", "SMILES:O=C(Cc1ccccc1)Cc1ccccc1", "SMILES:O=C(Cc1ccccc1)OCCc1ccccc1", "SMILES:O=C(O)C(=O)CO", "SMILES:O=C(O)C(=O)Cc1ccccc1", "SMILES:O=C(O)C(=O)O", "SMILES:O=C(O)C(O)C(O)C(=O)O", "SMILES:O=C(O)C1CCCCC1", "SMILES:O=C(O)C=C(CC(=O)O)C(=O)O", "SMILES:O=C(O)C=CC(=O)O", "SMILES:O=C(O)CC(O)(CC(=O)O)C(=O)O", "SMILES:O=C(O)CC(O)C(=O)O", "SMILES:O=C(O)CCC(=O)O", "SMILES:O=C(O)CCCC(=O)O", "SMILES:O=C(O)CO", "SMILES:O=C(O)c1ccc(O)cc1O", "SMILES:O=C(O)c1ccccc1O", "SMILES:O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1", "SMILES:O=C(OCCc1ccccc1)c1ccccc1", "SMILES:O=C(OOC(=O)c1ccccc1)c1ccccc1", "SMILES:O=C(Oc1ccccc1)c1ccccc1", "SMILES:O=C1CCCCC1C1CCCCC1", "SMILES:O=C1CCCCCCCCCCCCCCCO1", "SMILES:O=C1CCCCCN1", "SMILES:O=C1CCCO1", "SMILES:O=C1OCc2ccccc21", "SMILES:O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "SMILES:O=CC=O", "SMILES:O=CCCCC=O", "SMILES:O=CCCc1ccccc1", "SMILES:O=CCc1ccccc1", "SMILES:O=COCC=Cc1ccccc1", "SMILES:O=COCCc1ccccc1", "SMILES:O=COCc1ccccc1", "SMILES:O=Cc1ccccc1O", "SMILES:O=Cc1cccs1", "SMILES:OC(c1ccccc1)c1ccccc1", "SMILES:OCC(O)CO", "SMILES:OCC1CCCO1", "SMILES:OCCNCCO", "SMILES:OCCOCCO", "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", "SMILES:O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O", "SMILES:Oc1ccccc1", "SMILES:SCCCS", "SMILES:SCc1ccccc1", "SMILES:c1ccc(-c2ccccc2)cc1", "SMILES:c1ccc(CC2OCCO2)cc1", "SMILES:c1ccc(COCc2ccccc2)cc1", "SMILES:c1ccc(Cc2ccccc2)cc1", "SMILES:c1ccc2ccccc2c1", "SMILES:c1ccc2ncccc2c1", "SMILES:c1ccncc1", "SMILES:c1ccsc1" ], "material_universe": { "definition": "unique CAS from empirical_dataset_v8 formula components plus model-ready Poucher substantivity targets plus resolved taxonomy anchors; solvent/carrier class reported separately", "formula_visible_unique_materials": 629, "model_ready_poucher_substantivity_targets": 170, "unique_materials": 746 }, "per_class_counts_ge10": { "F": 10, "G": 17, "H": 12, "W": 17 }, "per_class_counts_ge5": { "A": 6, "B": 8, "C": 5, "F": 10, "G": 17, "H": 12, "Q": 7, "R": 7, "S": 5, "W": 17, "X": 7 }, "per_class_sparsity_lt5_examples": { "D": 2, "E": 2, "I": 3, "J": 2, "K": 2, "L": 3, "M": 3, "N": 0, "O": 0, "P": 4, "T": 0, "U": 3, "V": 3, "Y": 1 }, "pimt_version": "v8", "source_coverage_artifact": "artifacts/odour_character_source_coverage_v8_1.json", "stop": "STOP_AFTER_CENSUS_NO_DATASET_ASSEMBLY_NO_TRAINING_NO_HF_UPLOAD" }