data/benchmarks/prospective_formulas/formulas.jsonl

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{"formula_id": "PROSP_20260717_001", "genre": "floral_woody", "intended_families": ["floral_sweet", "woody_amber", "musk_clean"], "ingredients": [{"name": "BENZYL ACETATE", "cas": "140-11-4", "smiles": "CC(=O)OCC1=CC=CC=C1", "family": "floral_sweet", "weight_fraction": 0.0392}, {"name": "Citronellyl acetate", "cas": "150-84-5", "smiles": "CC(CCC=C(C)C)CCOC(=O)C", "family": "floral_sweet", "weight_fraction": 0.0549}, {"name": "guaiacol", "cas": "90-05-1", "smiles": "COC1=CC=CC=C1O", "family": "woody_amber", "weight_fraction": 0.0287}, {"name": "Vetiveryl acetate", "cas": "117-98-6", "smiles": "CC(=O)OC1CC2CCC(C)C(C)C2C1", "family": "woody_amber", "weight_fraction": 0.1069}, {"name": "Lilial", "cas": "80-54-6", "smiles": "CC(C)(C)c1ccc(CC(C)C=O)cc1", "family": "floral_sweet", "weight_fraction": 0.1242}, {"name": "Galaxolide", "cas": "1222-05-5", "smiles": "CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C", "family": "musk_clean", "weight_fraction": 0.0834}, {"name": "eugenol", "cas": "97-53-0", "smiles": "COC1=C(C=CC(=C1)CC=C)O", "family": "woody_amber", "weight_fraction": 0.0557}, {"name": "HABANOLIDE\u00ae(Firmenich)", "cas": "111879-80-2", "smiles": "C1CCCC/C=C/CCCOC(=O)CCCC1", "family": "musk_clean", "weight_fraction": 0.0884}, {"name": "Hexyl Cinnamic Aldehyde", "cas": "101-86-0", "smiles": "CCCCCC/C(=C/C1=CC=CC=C1)/C=O", "family": "floral_sweet", "weight_fraction": 0.2319}, {"name": "Exaltolide", "cas": "106-02-5", "smiles": "C1CCCCCCCOC(=O)CCCCCC1", "family": "musk_clean", "weight_fraction": 0.1868}], "n_ingredients": 10, "design": "in_silico_preregistered"}
{"formula_id": "PROSP_20260717_002", "genre": "amber_oriental", "intended_families": ["gourmand", "woody_amber", "musk_clean"], "ingredients": [{"name": "guaiacol", "cas": "90-05-1", "smiles": "COC1=CC=CC=C1O", "family": "woody_amber", "weight_fraction": 0.0762}, {"name": "cinnamyl alcohol", "cas": "104-54-1", "smiles": "C1=CC=C(C=C1)C=CCO", "family": "gourmand", "weight_fraction": 0.1524}, {"name": "Galaxolide", "cas": "1222-05-5", "smiles": "CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C", "family": "musk_clean", "weight_fraction": 0.1666}, {"name": "ETHYL VANILLIN", "cas": "121-32-4", "smiles": "CCOC1=C(C=CC(=C1)C=O)O", "family": "gourmand", "weight_fraction": 0.3274}, {"name": "Ambroxan Crystals", "cas": "3738-00-9", "smiles": "CC1(CCCC2(C1CCC3(C2CCO3)C)C)C", "family": "woody_amber", "weight_fraction": 0.0927}, {"name": "BACDANOL\u00ae(IFF)", "cas": "28219-60-5", "smiles": "CC1=CCC(C1(C)C)CC=C(C)CO", "family": "woody_amber", "weight_fraction": 0.1847}], "n_ingredients": 6, "design": "in_silico_preregistered"}
{"formula_id": "PROSP_20260717_003", "genre": "fougere", "intended_families": ["aromatic_herbal", "green", "woody_amber"], "ingredients": [{"name": "Linalool", "cas": "78-70-6", "smiles": "CC(=CCCC(C)(C=C)O)C", "family": "aromatic_herbal", "weight_fraction": 0.0407}, {"name": "cis-3-HEXENOL", "cas": "544-12-7", "smiles": "CC/C=C\\CCO", "family": "green", "weight_fraction": 0.0561}, {"name": "guaiacol", "cas": "90-05-1", "smiles": "COC1=CC=CC=C1O", "family": "woody_amber", "weight_fraction": 0.0792}, {"name": "Cashmeran", "cas": "33704-61-9", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "family": "woody_amber", "weight_fraction": 0.0423}, {"name": "Vetiveryl acetate", "cas": "117-98-6", "smiles": "CC(=O)OC1CC2CCC(C)C(C)C2C1", "family": "woody_amber", "weight_fraction": 0.1074}, {"name": "Coumarin", "cas": "91-64-5", "smiles": "O=c1ccc2ccccc2o1", "family": "aromatic_herbal", "weight_fraction": 0.1077}, {"name": "Ambroxan Crystals", "cas": "3738-00-9", "smiles": "CC1(CCCC2(C1CCC3(C2CCO3)C)C)C", "family": "woody_amber", "weight_fraction": 0.2463}, {"name": "CEDRYL ACETATE", "cas": "77-54-3", "smiles": "C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C", "family": "woody_amber", "weight_fraction": 0.1926}, {"name": "BACDANOL\u00ae(IFF)", "cas": "28219-60-5", "smiles": "CC1=CCC(C1(C)C)CC=C(C)CO", "family": "woody_amber", "weight_fraction": 0.1278}], "n_ingredients": 9, "design": "in_silico_preregistered"}
{"formula_id": "PROSP_20260717_004", "genre": "wildcard", "intended_families": ["gourmand", "floral_sweet", "aromatic_herbal"], "ingredients": [{"name": "Citronellyl acetate", "cas": "150-84-5", "smiles": "CC(CCC=C(C)C)CCOC(=O)C", "family": "floral_sweet", "weight_fraction": 0.0521}, {"name": "GERANIOL", "cas": "106-24-1", "smiles": "CC(=CCCC(=CCO)C)C", "family": "floral_sweet", "weight_fraction": 0.1112}, {"name": "cinnamyl alcohol", "cas": "104-54-1", "smiles": "C1=CC=C(C=C1)C=CCO", "family": "gourmand", "weight_fraction": 0.091}, {"name": "GERANYL ACETATE", "cas": "105-87-3", "smiles": "CC(=CCC/C(=C/COC(=O)C)/C)C", "family": "floral_sweet", "weight_fraction": 0.071}, {"name": "Hydroxycitronellal Extra", "cas": "107-75-5", "smiles": "CC(CCCC(C)(C)O)CC=O", "family": "floral_sweet", "weight_fraction": 0.1699}, {"name": "Hexyl Cinnamic Aldehyde", "cas": "101-86-0", "smiles": "CCCCCC/C(=C/C1=CC=CC=C1)/C=O", "family": "floral_sweet", "weight_fraction": 0.5047}], "n_ingredients": 6, "design": "in_silico_preregistered"}
{"formula_id": "PROSP_20260717_005", "genre": "citrus_cologne", "intended_families": ["citrus_fresh", "aromatic_herbal", "green"], "ingredients": [{"name": "LIMONENE", "cas": "138-86-3", "smiles": "CC1=CCC(CC1)C(=C)C", "family": "citrus_fresh", "weight_fraction": 0.0886}, {"name": "cis-3-HEXENOL", "cas": "544-12-7", "smiles": "CC/C=C\\CCO", "family": "green", "weight_fraction": 0.073}, {"name": "Cis 3 Hexenyl Acetate 1%", "cas": "3681-71-8", "smiles": "CC/C=C\\CCOC(=O)C", "family": "green", "weight_fraction": 0.1614}, {"name": "Dihydromyrcenol", "cas": "18479-58-8", "smiles": "CC(CCCC(C)(C)O)C=C", "family": "citrus_fresh", "weight_fraction": 0.0701}, {"name": "Menthol", "cas": "89-78-1", "smiles": "CC1CCC(C(C)C)C(O)C1", "family": "aromatic_herbal", "weight_fraction": 0.0995}, {"name": "cis-3-HEXENYL SALICYLATE", "cas": "65405-77-8", "smiles": "CC/C=C/CCOC(=O)C1=CC=CC=C1O", "family": "green", "weight_fraction": 0.358}, {"name": "METHYL ANTHRANILATE", "cas": "134-20-3", "smiles": "COC(=O)C1=CC=CC=C1N", "family": "citrus_fresh", "weight_fraction": 0.1494}], "n_ingredients": 7, "design": "in_silico_preregistered"}
{"formula_id": "PROSP_20260717_006", "genre": "floral_woody", "intended_families": ["floral_sweet", "woody_amber", "musk_clean"], "ingredients": [{"name": "Citronellyl acetate", "cas": "150-84-5", "smiles": "CC(CCC=C(C)C)CCOC(=O)C", "family": "floral_sweet", "weight_fraction": 0.0735}, {"name": "GERANIOL", "cas": "106-24-1", "smiles": "CC(=CCCC(=CCO)C)C", "family": "floral_sweet", "weight_fraction": 0.066}, {"name": "BENZYL SALICYLATE", "cas": "118-58-1", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "family": "floral_sweet", "weight_fraction": 0.0635}, {"name": "Lilial", "cas": "80-54-6", "smiles": "CC(C)(C)c1ccc(CC(C)C=O)cc1", "family": "floral_sweet", "weight_fraction": 0.0746}, {"name": "Lyral / HMPCC", "cas": "31906-04-4", "smiles": "CC1CCC(C(C)(C)O)CC1CC=O", "family": "floral_sweet", "weight_fraction": 0.1249}, {"name": "Iso E Super (OTNE)", "cas": "54452-50-3", "smiles": "CC(C=O)CC1CC(C)CCC1C(C)C", "family": "woody_amber", "weight_fraction": 0.1309}, {"name": "Ethylene brassylate", "cas": "105-95-3", "smiles": "C1CCCCCC(=O)OCCOC(=O)CCCCC1", "family": "musk_clean", "weight_fraction": 0.0489}, {"name": "Hexyl Cinnamic Aldehyde", "cas": "101-86-0", "smiles": "CCCCCC/C(=C/C1=CC=CC=C1)/C=O", "family": "floral_sweet", "weight_fraction": 0.2382}, {"name": "Hydroxycitronellal Extra", "cas": "107-75-5", "smiles": "CC(CCCC(C)(C)O)CC=O", "family": "floral_sweet", "weight_fraction": 0.0966}, {"name": "Exaltolide", "cas": "106-02-5", "smiles": "C1CCCCCCCOC(=O)CCCCCC1", "family": "musk_clean", "weight_fraction": 0.0829}], "n_ingredients": 10, "design": "in_silico_preregistered"}
{"formula_id": "PROSP_20260717_007", "genre": "amber_oriental", "intended_families": ["gourmand", "woody_amber", "musk_clean"], "ingredients": [{"name": "guaiacol", "cas": "90-05-1", "smiles": "COC1=CC=CC=C1O", "family": "woody_amber", "weight_fraction": 0.072}, {"name": "Ethylene brassylate", "cas": "105-95-3", "smiles": "C1CCCCCC(=O)OCCOC(=O)CCCCC1", "family": "musk_clean", "weight_fraction": 0.2006}, {"name": "AMBRETTOLIDE", "cas": "123-69-3", "smiles": "C1CCCCOC(=O)CCCCC/C=C\\CCC1", "family": "musk_clean", "weight_fraction": 0.0814}, {"name": "HABANOLIDE\u00ae(Firmenich)", "cas": "111879-80-2", "smiles": "C1CCCC/C=C/CCCOC(=O)CCCC1", "family": "musk_clean", "weight_fraction": 0.3137}, {"name": "Heliotropin", "cas": "120-57-0", "smiles": "C1OC2=C(O1)C=C(C=C2)C=O", "family": "gourmand", "weight_fraction": 0.1647}, {"name": "Galaxolide", "cas": "1222-05-5", "smiles": "CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C", "family": "musk_clean", "weight_fraction": 0.1676}], "n_ingredients": 6, "design": "in_silico_preregistered"}
{"formula_id": "PROSP_20260717_008", "genre": "fougere", "intended_families": ["aromatic_herbal", "green", "woody_amber"], "ingredients": [{"name": "Linalool", "cas": "78-70-6", "smiles": "CC(=CCCC(C)(C=C)O)C", "family": "aromatic_herbal", "weight_fraction": 0.0418}, {"name": "cis-3-HEXENOL", "cas": "544-12-7", "smiles": "CC/C=C\\CCO", "family": "green", "weight_fraction": 0.038}, {"name": "guaiacol", "cas": "90-05-1", "smiles": "COC1=CC=CC=C1O", "family": "woody_amber", "weight_fraction": 0.0543}, {"name": "Cis 3 Hexenyl Acetate 1%", "cas": "3681-71-8", "smiles": "CC/C=C\\CCOC(=O)C", "family": "green", "weight_fraction": 0.1116}, {"name": "Vetiveryl acetate", "cas": "117-98-6", "smiles": "CC(=O)OC1CC2CCC(C)C(C)C2C1", "family": "woody_amber", "weight_fraction": 0.0784}, {"name": "Veramoss / Evernyl", "cas": "4707-47-5", "smiles": "COC(=O)c1c(C)cc(O)c(C)c1O", "family": "aromatic_herbal", "weight_fraction": 0.1088}, {"name": "camphor", "cas": "76-22-2", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "family": "aromatic_herbal", "weight_fraction": 0.0902}, {"name": "CEDRYL ACETATE", "cas": "77-54-3", "smiles": "C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C", "family": "woody_amber", "weight_fraction": 0.0823}, {"name": "cis-3-HEXENYL SALICYLATE", "cas": "65405-77-8", "smiles": "CC/C=C/CCOC(=O)C1=CC=CC=C1O", "family": "green", "weight_fraction": 0.1654}, {"name": "BACDANOL\u00ae(IFF)", "cas": "28219-60-5", "smiles": "CC1=CCC(C1(C)C)CC=C(C)CO", "family": "woody_amber", "weight_fraction": 0.2291}], "n_ingredients": 10, "design": "in_silico_preregistered"}
{"formula_id": "PROSP_20260717_009", "genre": "wildcard", "intended_families": ["green", "aromatic_herbal", "musk_clean"], "ingredients": [{"name": "Linalool", "cas": "78-70-6", "smiles": "CC(=CCCC(C)(C=C)O)C", "family": "aromatic_herbal", "weight_fraction": 0.0922}, {"name": "EUCALYPTOL", "cas": "470-82-6", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "family": "aromatic_herbal", "weight_fraction": 0.0314}, {"name": "Stemone", "cas": "22457-23-4", "smiles": "CCC(C)CC(=NO)CC", "family": "green", "weight_fraction": 0.175}, {"name": "Galaxolide", "cas": "1222-05-5", "smiles": "CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C", "family": "musk_clean", "weight_fraction": 0.2178}, {"name": "cis-3-HEXENYL SALICYLATE", "cas": "65405-77-8", "smiles": "CC/C=C/CCOC(=O)C1=CC=CC=C1O", "family": "green", "weight_fraction": 0.1482}, {"name": "HABANOLIDE\u00ae(Firmenich)", "cas": "111879-80-2", "smiles": "C1CCCC/C=C/CCCOC(=O)CCCC1", "family": "musk_clean", "weight_fraction": 0.3353}], "n_ingredients": 6, "design": "in_silico_preregistered"}
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