| { |
| "genre_pools": { |
| "citrus_cologne": [ |
| "citrus_fresh", |
| "aromatic_herbal", |
| "floral_sweet" |
| ], |
| "floral_woody": [ |
| "floral_sweet", |
| "woody_amber", |
| "citrus_fresh" |
| ], |
| "amber_oriental": [ |
| "woody_amber", |
| "gourmand", |
| "floral_sweet" |
| ], |
| "fougere": [ |
| "aromatic_herbal", |
| "woody_amber", |
| "floral_sweet" |
| ], |
| "wildcard": null |
| }, |
| "chemical_family": { |
| "64-17-5": "citrus_fresh", |
| "67-63-0": "citrus_fresh", |
| "25265-71-8": "citrus_fresh", |
| "120-51-4": "citrus_fresh", |
| "84-66-2": "unclassified", |
| "138-86-3": "citrus_fresh", |
| "106-24-1": "floral_sweet", |
| "106-25-2": "citrus_fresh", |
| "106-22-9": "woody_amber", |
| "624-15-7": "woody_amber", |
| "99-85-4": "citrus_fresh", |
| "93-58-3": "floral_sweet", |
| "115-95-7": "citrus_fresh", |
| "105-87-3": "floral_sweet", |
| "150-84-5": "citrus_fresh", |
| "140-11-4": "floral_sweet", |
| "103-45-7": "floral_sweet", |
| "78-70-6": "floral_sweet", |
| "60-12-8": "floral_sweet", |
| "100-51-6": "floral_sweet", |
| "104-54-1": "floral_sweet", |
| "24851-98-7": "citrus_fresh", |
| "127-41-3": "floral_sweet", |
| "14901-07-6": "floral_sweet", |
| "127-51-5": "floral_sweet", |
| "1335-46-2": "floral_sweet", |
| "43052-87-5": "citrus_fresh", |
| "706-14-9": "floral_sweet", |
| "713-95-1": "gourmand", |
| "1222-05-5": "floral_sweet", |
| "21145-77-7": "floral_sweet", |
| "6790-58-5": "citrus_fresh", |
| "54464-57-2": "citrus_fresh", |
| "81-14-1": "floral_sweet", |
| "81-15-2": "citrus_fresh", |
| "105-95-3": "floral_sweet", |
| "541-91-3": "floral_sweet", |
| "83-66-9": "floral_sweet", |
| "77-53-2": "citrus_fresh", |
| "77-42-9": "unclassified", |
| "19870-74-7": "citrus_fresh", |
| "32388-55-9": "woody_amber", |
| "33704-61-9": "woody_amber", |
| "115-71-9": "unclassified", |
| "87-44-5": "citrus_fresh", |
| "97-53-0": "woody_amber", |
| "97-54-1": "floral_sweet", |
| "118-58-1": "citrus_fresh", |
| "90-05-1": "woody_amber", |
| "134-20-3": "floral_sweet", |
| "103-82-2": "floral_sweet", |
| "76-22-2": "citrus_fresh", |
| "2216-51-5": "citrus_fresh", |
| "16409-43-1": "citrus_fresh", |
| "6259-76-3": "citrus_fresh", |
| "4602-84-0": "floral_sweet", |
| "7212-44-4": "citrus_fresh", |
| "515-69-5": "floral_sweet", |
| "5986-55-0": "citrus_fresh", |
| "515-03-7": "citrus_fresh", |
| "7779-50-2": "woody_amber", |
| "104-67-6": "citrus_fresh", |
| "104-55-2": "floral_sweet", |
| "816-66-0": "citrus_fresh", |
| "600-18-0": "floral_sweet", |
| "328-50-7": "unclassified", |
| "SMILES:CC(CN)O": "citrus_fresh", |
| "SMILES:C1=CC(=CC=C1CO)O": "citrus_fresh", |
| "99-50-3": "woody_amber", |
| "56-12-2": "unclassified", |
| "501-52-0": "floral_sweet", |
| "123-08-0": "gourmand", |
| "64-19-7": "unclassified", |
| "60-35-5": "unclassified", |
| "99-96-7": "woody_amber", |
| "67-64-1": "citrus_fresh", |
| "SMILES:C(CCC(=O)O)CC(=O)O": "woody_amber", |
| "SMILES:C(CN)C(=O)O": "citrus_fresh", |
| "1132639-46-3": "gourmand", |
| "513-86-0": "gourmand", |
| "100-52-7": "floral_sweet", |
| "123-72-8": "citrus_fresh", |
| "65-85-0": "woody_amber", |
| "SMILES:CC(O)C(C)O": "citrus_fresh", |
| "SMILES:CCCCO": "woody_amber", |
| "SMILES:CCCC(=O)O": "woody_amber", |
| "SMILES:O=C(O)C=C(CC(=O)O)C(=O)O": "woody_amber", |
| "SMILES:O=C(O)CC(O)(CC(=O)O)C(=O)O": "floral_sweet", |
| "SMILES:CC(C)c1ccc(CO)cc1": "citrus_fresh", |
| "SMILES:CC(C)c1ccc(C=O)cc1": "citrus_fresh", |
| "SMILES:Cc1ccccc1O": "citrus_fresh", |
| "SMILES:C=Cc1ccc(O)c(OC)c1": "citrus_fresh", |
| "SMILES:O=C(O)c1ccccc1O": "woody_amber", |
| "SMILES:CCC=O": "woody_amber", |
| "SMILES:Cc1cccc(O)c1": "woody_amber", |
| "SMILES:CCCCCCCC=O": "citrus_fresh", |
| "SMILES:CCCCCCCC(=O)O": "woody_amber", |
| "SMILES:NC(CC(=O)O)C(=O)O": "woody_amber", |
| "SMILES:O=C(O)CC(O)C(=O)O": "woody_amber", |
| "SMILES:CSCCC(=O)O": "woody_amber", |
| "SMILES:O=C1CCc2ccccc2O1": "citrus_fresh", |
| "SMILES:CC(O)C(=O)O": "citrus_fresh", |
| "SMILES:CC(N)C(=O)O": "woody_amber", |
| "SMILES:CS(C)=O": "floral_sweet", |
| "SMILES:CC(=O)C(C)=O": "woody_amber", |
| "SMILES:O=C(CO)CO": "woody_amber", |
| "SMILES:O=C(O)C=CC(=O)O": "woody_amber", |
| "SMILES:OCC(O)CO": "citrus_fresh", |
| "SMILES:O=C(O)CCCC(=O)O": "woody_amber", |
| "SMILES:O=C(O)CO": "floral_sweet", |
| "SMILES:NCC(=O)O": "woody_amber", |
| "SMILES:CCC(C)C(N)C(=O)O": "woody_amber", |
| "SMILES:CC(C)CC(N)C(=O)O": "woody_amber", |
| "SMILES:NCCCCC(N)C(=O)O": "woody_amber", |
| "SMILES:c1ccc2ccccc2c1": "citrus_fresh", |
| "SMILES:O=C(O)C(O)C(O)C(=O)O": "woody_amber", |
| "SMILES:CCCCCCCCO": "woody_amber", |
| "SMILES:CC(=O)C=O": "citrus_fresh", |
| "SMILES:CSCCC(N)C(=O)O": "woody_amber", |
| "SMILES:O=C(O)C(=O)O": "woody_amber", |
| "SMILES:CCCCCCCCCCCCCCCC=O": "citrus_fresh", |
| "SMILES:O=C(O)C(=O)CO": "woody_amber", |
| "SMILES:CCCCCCCCCCCCCCCC(=O)O": "woody_amber", |
| "SMILES:NC(Cc1ccccc1)C(=O)O": "woody_amber", |
| "SMILES:Oc1ccccc1": "citrus_fresh", |
| "SMILES:CC(O)CO": "citrus_fresh", |
| "SMILES:NCCc1ccccc1": "woody_amber", |
| "SMILES:O=CCc1ccccc1": "woody_amber", |
| "SMILES:O=C(O)C(=O)Cc1ccccc1": "woody_amber", |
| "SMILES:CCCO": "woody_amber", |
| "SMILES:CCC(=O)O": "woody_amber", |
| "SMILES:c1ccncc1": "woody_amber", |
| "SMILES:NCCCCN": "citrus_fresh", |
| "SMILES:CSC": "woody_amber", |
| "SMILES:CC(=O)C(=O)O": "woody_amber", |
| "SMILES:O=C(O)CCC(=O)O": "woody_amber", |
| "SMILES:CNCC(=O)O": "citrus_fresh", |
| "SMILES:C1CCSC1": "gourmand", |
| "SMILES:Cc1ccccc1": "citrus_fresh", |
| "SMILES:CN(C)C": "woody_amber", |
| "SMILES:CC(C)C(N)C(=O)O": "woody_amber", |
| "SMILES:CC1CCCC2(C)CCCCC12O": "citrus_fresh", |
| "SMILES:COc1cc(C=O)ccc1O": "citrus_fresh", |
| "SMILES:CCCCCCCCCCCCCCCCO": "woody_amber", |
| "SMILES:O=C(O)c1ccc(O)cc1O": "woody_amber", |
| "SMILES:COc1cc(C(C)=O)ccc1O": "woody_amber", |
| "SMILES:Cc1ccc(O)cc1": "citrus_fresh", |
| "SMILES:CCCCCCCCCC(=O)O": "woody_amber", |
| "SMILES:CCOCC": "floral_sweet", |
| "SMILES:O=CCCCC=O": "woody_amber", |
| "SMILES:CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1": "woody_amber", |
| "SMILES:CCCCOC(=O)c1ccccc1C(=O)OCCCC": "citrus_fresh", |
| "SMILES:CCCCCCCCCCCC(=O)O": "woody_amber", |
| "SMILES:COC(=O)c1ccccc1O": "citrus_fresh", |
| "SMILES:C1CNCCN1": "woody_amber", |
| "SMILES:O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O": "citrus_fresh", |
| "SMILES:CC(C)c1cccc(C(C)C)c1O": "citrus_fresh", |
| "SMILES:Oc1cccc(O)c1": "citrus_fresh", |
| "SMILES:CCCOC(=O)c1cc(O)c(O)c(O)c1": "citrus_fresh", |
| "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O": "floral_sweet", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)O": "woody_amber", |
| "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO": "citrus_fresh", |
| "SMILES:CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1": "citrus_fresh", |
| "SMILES:N[C@@H](CS)C(=O)O": "woody_amber", |
| "SMILES:C=CCCCCCCCCC(=O)O": "citrus_fresh", |
| "SMILES:NCCc1ccc(O)cc1": "citrus_fresh", |
| "SMILES:N[C@@H](CC(=O)O)C(=O)O": "woody_amber", |
| "SMILES:NCCCC[C@H](N)C(=O)O": "woody_amber", |
| "SMILES:NC(=O)CC[C@H](N)C(=O)O": "woody_amber", |
| "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO": "citrus_fresh", |
| "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": "citrus_fresh", |
| "SMILES:O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O": "gourmand", |
| "SMILES:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O": "floral_sweet", |
| "SMILES:CCCCCC=O": "citrus_fresh", |
| "SMILES:CC(C)C[C@H](N)C(=O)O": "woody_amber", |
| "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O": "woody_amber", |
| "SMILES:CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC": "floral_sweet", |
| "SMILES:N[C@@H](Cc1ccccc1)C(=O)O": "woody_amber", |
| "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO": "citrus_fresh", |
| "SMILES:CCCCCO": "woody_amber", |
| "SMILES:NC(=O)C[C@H](N)C(=O)O": "woody_amber", |
| "SMILES:CC(C)[C@H](N)C(=O)O": "woody_amber", |
| "SMILES:CCS": "woody_amber", |
| "SMILES:CC(C)N": "woody_amber", |
| "SMILES:C[C@@H](O)[C@H](N)C(=O)O": "woody_amber", |
| "SMILES:CC[C@H](C)[C@H](N)C(=O)O": "woody_amber", |
| "SMILES:CC(C)(C)O": "woody_amber", |
| "SMILES:CC1CO1": "gourmand", |
| "SMILES:CCC(C)(C)O": "woody_amber", |
| "SMILES:CC(C)(O)C(C)(C)O": "woody_amber", |
| "SMILES:CCC(C)(O)CC": "woody_amber", |
| "SMILES:CC(=O)OC1CC2CCC1(C)C2(C)C": "gourmand", |
| "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C": "citrus_fresh", |
| "SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC": "woody_amber", |
| "SMILES:CCOC(=O)C1OC1(C)c1ccccc1": "citrus_fresh", |
| "SMILES:C=CC(C)(CCC=C(C)C)OC(=O)C(C)C": "woody_amber", |
| "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC": "woody_amber", |
| "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC": "woody_amber", |
| "SMILES:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC": "woody_amber", |
| "SMILES:CCC(C)(O)CCCC(C)C": "citrus_fresh", |
| "SMILES:CC1=CC(=O)CC(C)(C)C1": "gourmand", |
| "SMILES:CCC(C)C": "citrus_fresh", |
| "SMILES:CC(C)CO": "citrus_fresh", |
| "SMILES:C=C(C)C=O": "citrus_fresh", |
| "SMILES:CCC(C)O": "woody_amber", |
| "SMILES:CC(C)C=O": "woody_amber", |
| "SMILES:CC(C)CN": "woody_amber", |
| "SMILES:CCC(C)=O": "woody_amber", |
| "SMILES:C=CC(C)=O": "citrus_fresh", |
| "SMILES:C=C1C2CCC(C2)C1(C)C": "gourmand", |
| "SMILES:COC(C)=O": "woody_amber", |
| "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": "woody_amber", |
| "SMILES:CC(C)C(=O)O": "woody_amber", |
| "SMILES:CC(=O)OC(C)(C)C1CCC(C)CC1": "floral_sweet", |
| "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1": "citrus_fresh", |
| "SMILES:CC1=CCC2CC1C2(C)C": "woody_amber", |
| "SMILES:CC(=O)OC1(C(C)C)C=CC(C)CC1": "citrus_fresh", |
| "SMILES:C=C(C)C(=O)OC": "citrus_fresh", |
| "SMILES:CC1=C(O)C(=O)CC1": "woody_amber", |
| "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1": "citrus_fresh", |
| "SMILES:CNc1ccccc1C(=O)OC": "citrus_fresh", |
| "SMILES:O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1": "citrus_fresh", |
| "SMILES:COc1ccccc1-c1ccccc1": "aromatic_herbal", |
| "SMILES:CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC": "citrus_fresh", |
| "SMILES:CC(C)COC(=O)c1ccccc1O": "citrus_fresh", |
| "SMILES:CC(C)CCOC(=O)c1ccccc1O": "citrus_fresh", |
| "SMILES:CCOC(=O)c1ccccc1N": "citrus_fresh", |
| "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO": "citrus_fresh", |
| "SMILES:O=C1OCc2ccccc21": "aromatic_herbal", |
| "SMILES:CCC(CC)C(=O)O": "woody_amber", |
| "SMILES:CC(C)=C1CCC(C)C2=C(C1)C(C)CC2": "gourmand", |
| "SMILES:CC(=O)c1cccs1": "woody_amber", |
| "SMILES:Cc1ccc(C(C)(C)C)c(O)c1": "woody_amber", |
| "SMILES:CC(C)c1ccccc1O": "citrus_fresh", |
| "SMILES:CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C": "floral_sweet", |
| "SMILES:CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1": "citrus_fresh", |
| "SMILES:CC1CCC(C(C)C)C(=O)C1": "floral_sweet", |
| "SMILES:CC(=O)c1ccc(C)cc1C": "woody_amber", |
| "SMILES:CC(C)=C1CCC(C)CC1=O": "gourmand", |
| "SMILES:Cc1ccc(C(C)C)c(O)c1": "citrus_fresh", |
| "SMILES:O=Cc1ccccc1O": "citrus_fresh", |
| "SMILES:Cc1cccc2ccccc12": "citrus_fresh", |
| "SMILES:CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl": "citrus_fresh", |
| "SMILES:O=C1CCCCC1C1CCCCC1": "citrus_fresh", |
| "SMILES:O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O": "citrus_fresh", |
| "SMILES:OC(c1ccccc1)c1ccccc1": "citrus_fresh", |
| "SMILES:COc1cccc(OC)c1O": "aromatic_herbal", |
| "SMILES:COc1ccccc1OC": "aromatic_herbal", |
| "SMILES:c1ccc2ncccc2c1": "aromatic_herbal", |
| "SMILES:Cc1ccc2ccccc2c1": "citrus_fresh", |
| "SMILES:c1ccc(-c2ccccc2)cc1": "citrus_fresh", |
| "SMILES:Cc1ccc2ncccc2c1": "citrus_fresh", |
| "SMILES:CC(=O)c1ccc2ccccc2c1": "citrus_fresh", |
| "SMILES:COc1ccc2ccccc2c1": "floral_sweet", |
| "SMILES:C=CCc1ccc(OC)c(OC)c1": "floral_sweet", |
| "SMILES:CC=Cc1ccc(OC)c(OC)c1": "floral_sweet", |
| "SMILES:CCOc1ccc2ccccc2c1": "floral_sweet", |
| "SMILES:CC(C)Cc1ccc2ccccc2n1": "citrus_fresh", |
| "SMILES:C=CCc1ccc(OC(C)=O)c(OC)c1": "floral_sweet", |
| "SMILES:COc1cc(C)ccc1O": "woody_amber", |
| "SMILES:CC=Cc1ccc(OC(C)=O)c(OC)c1": "floral_sweet", |
| "SMILES:CC(C=O)c1ccccc1": "citrus_fresh", |
| "SMILES:CCC(O)c1ccccc1": "citrus_fresh", |
| "SMILES:CCC(=O)c1ccccc1": "citrus_fresh", |
| "SMILES:CCOC(=O)c1ccccc1": "citrus_fresh", |
| "SMILES:COC(=O)c1cccnc1": "citrus_fresh", |
| "SMILES:O=C(Oc1ccccc1)c1ccccc1": "citrus_fresh", |
| "SMILES:CC(=O)CC(=O)c1ccccc1": "woody_amber", |
| "SMILES:CCOC(=O)CC(=O)c1ccccc1": "citrus_fresh", |
| "SMILES:O=C(OOC(=O)c1ccccc1)c1ccccc1": "citrus_fresh", |
| "SMILES:CCCOC(=O)c1ccc(O)cc1": "citrus_fresh", |
| "SMILES:CCCCOC(=O)c1ccc(O)cc1": "woody_amber", |
| "SMILES:CC(C)CCOC(=O)c1ccccc1": "citrus_fresh", |
| "SMILES:CCCC(O)C(CC)CO": "citrus_fresh", |
| "SMILES:O=C(OCCc1ccccc1)c1ccccc1": "woody_amber", |
| "SMILES:Cc1ccccc1C": "citrus_fresh", |
| "SMILES:Cc1ccc(O)cc1C": "citrus_fresh", |
| "SMILES:CCC(C)C=O": "citrus_fresh", |
| "SMILES:Cc1ccc(C)c(O)c1": "woody_amber", |
| "SMILES:CC1OC1C1CCC2(C)OC2C1": "citrus_fresh", |
| "SMILES:CCC(C)CN": "woody_amber", |
| "SMILES:O=C1CCCO1": "citrus_fresh", |
| "SMILES:CCC(=O)CC": "woody_amber", |
| "SMILES:Cn1cccc1": "citrus_fresh", |
| "SMILES:C=C(C)C1CC=C(C)C(OC(C)=O)C1": "citrus_fresh", |
| "SMILES:CCOC(=O)C(C)C": "citrus_fresh", |
| "SMILES:C=C(C)C(=O)OCC": "citrus_fresh", |
| "SMILES:CCC(CC)CO": "citrus_fresh", |
| "SMILES:CCOC(=O)C(C)O": "citrus_fresh", |
| "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O": "woody_amber", |
| "SMILES:CC(C)COC(=O)C(C)C": "citrus_fresh", |
| "SMILES:CCC(C=O)CC": "woody_amber", |
| "SMILES:CCCCOC(=O)C(C)C": "citrus_fresh", |
| "SMILES:OCC1CCCO1": "citrus_fresh", |
| "SMILES:O=Cc1ccco1": "citrus_fresh", |
| "SMILES:CC(C)(C)C1CCC(O)CC1": "woody_amber", |
| "SMILES:O=Cc1cccs1": "citrus_fresh", |
| "SMILES:CC(C)(C)c1ccc(O)c(O)c1": "citrus_fresh", |
| "SMILES:CC(C)(C)C1CCC(=O)CC1": "woody_amber", |
| "SMILES:CC(O)c1ccccc1": "citrus_fresh", |
| "SMILES:CC(C)(C)c1ccc(O)cc1": "citrus_fresh", |
| "SMILES:C=C(C)C1CC=C(C)C(O)C1": "woody_amber", |
| "SMILES:O=C(O)C1CCCCC1": "woody_amber", |
| "SMILES:CC(=O)c1ccccc1": "woody_amber", |
| "SMILES:C=C(C)C1CC=C(C)C(=O)C1": "gourmand", |
| "SMILES:CC1=CCC(C(C)C)C=C1": "woody_amber", |
| "SMILES:CC1CCC(C(C)C)CC1": "floral_sweet", |
| "SMILES:COC(=O)c1ccc(C)cc1": "floral_sweet", |
| "SMILES:COC(=O)c1ccc(O)cc1": "woody_amber", |
| "SMILES:CC1=CC=C(C(C)C)CC1": "citrus_fresh", |
| "SMILES:Cc1ccc(C(C)C)cc1": "citrus_fresh", |
| "SMILES:CC(C)c1ccc(O)cc1": "citrus_fresh", |
| "SMILES:C=Cc1ccccc1": "citrus_fresh", |
| "SMILES:CC(=O)c1ccc(Cl)cc1": "woody_amber", |
| "SMILES:SCc1ccccc1": "woody_amber", |
| "SMILES:COc1ccc(C(=O)O)cc1": "woody_amber", |
| "SMILES:CC(=O)c1ccc(O)cc1": "woody_amber", |
| "SMILES:COc1ccc(C(C)=O)cc1": "woody_amber", |
| "SMILES:COc1ccccc1": "aromatic_herbal", |
| "SMILES:CSc1ccccc1": "woody_amber", |
| "SMILES:CCc1ccccn1": "citrus_fresh", |
| "SMILES:CC(C=O)=Cc1ccccc1": "citrus_fresh", |
| "SMILES:COc1cccc(C)c1": "floral_sweet", |
| "SMILES:CC(C)(O)Cc1ccccc1": "woody_amber", |
| "SMILES:c1ccc(CC2OCCO2)cc1": "citrus_fresh", |
| "SMILES:COC(=O)Cc1ccccc1": "floral_sweet", |
| "SMILES:c1ccc(Cc2ccccc2)cc1": "citrus_fresh", |
| "SMILES:CCCCCCC(C=O)=Cc1ccccc1": "citrus_fresh", |
| "SMILES:CCOC(=O)Cc1ccccc1": "woody_amber", |
| "SMILES:O=C(Cc1ccccc1)Cc1ccccc1": "woody_amber", |
| "SMILES:CC(C)CCOC(=O)Cc1ccccc1": "citrus_fresh", |
| "SMILES:CCCN(CCC)CCC": "floral_sweet", |
| "SMILES:COc1ccc(COC(=O)Cc2ccccc2)cc1": "citrus_fresh", |
| "SMILES:CC(C)(O)CCc1ccccc1": "woody_amber", |
| "SMILES:O=C(Cc1ccccc1)OCCc1ccccc1": "woody_amber", |
| "SMILES:CC(=O)OC(C)(C)CCc1ccccc1": "woody_amber", |
| "SMILES:CCCCC(CC)COC(C)=O": "citrus_fresh", |
| "SMILES:COC(=O)C=Cc1ccccc1": "citrus_fresh", |
| "SMILES:COC(=O)CCc1ccccc1": "citrus_fresh", |
| "SMILES:CCOC(=O)C=Cc1ccccc1": "citrus_fresh", |
| "SMILES:CCCC(=O)OCc1ccccc1": "citrus_fresh", |
| "SMILES:CC(C)C(=O)OCc1ccccc1": "citrus_fresh", |
| "SMILES:CC(C)CC(=O)OCc1ccccc1": "citrus_fresh", |
| "SMILES:CC(C)C(=O)OCCc1ccccc1": "citrus_fresh", |
| "SMILES:c1ccc(COCc2ccccc2)cc1": "woody_amber", |
| "SMILES:BrC=Cc1ccccc1": "citrus_fresh", |
| "SMILES:CCCC(=O)OCCc1ccccc1": "woody_amber", |
| "SMILES:CC(=O)OCC=Cc1ccccc1": "woody_amber", |
| "SMILES:CC(C)C(=O)OCCCc1ccccc1": "citrus_fresh", |
| "SMILES:CCC(=O)OCC=Cc1ccccc1": "citrus_fresh", |
| "SMILES:CCCC(=O)OCC=Cc1ccccc1": "citrus_fresh", |
| "SMILES:Cc1ccc(OC(=O)C(C)C)cc1": "floral_sweet", |
| "SMILES:COc1ccc(COC(C)=O)cc1": "woody_amber", |
| "SMILES:CCCc1ccc(OC)cc1": "citrus_fresh", |
| "SMILES:CCCCC1CCC(=O)O1": "citrus_fresh", |
| "SMILES:O=CCCc1ccccc1": "woody_amber", |
| "SMILES:CCCCCC1CCC(=O)O1": "woody_amber", |
| "SMILES:O=COCc1ccccc1": "citrus_fresh", |
| "SMILES:O=COCC=Cc1ccccc1": "citrus_fresh", |
| "SMILES:O=COCCc1ccccc1": "citrus_fresh", |
| "SMILES:CCCCC(CC)CO": "citrus_fresh", |
| "SMILES:Cc1ccc(C=O)cc1": "citrus_fresh", |
| "SMILES:CCc1ccc(C)nc1": "woody_amber", |
| "SMILES:COc1ccc(C)cc1": "floral_sweet", |
| "SMILES:CCCC1CCC(=O)O1": "woody_amber", |
| "SMILES:CCOC(=O)CC": "citrus_fresh", |
| "SMILES:COc1ccc(CO)cc1": "citrus_fresh", |
| "SMILES:CCC(C)CC(=O)O": "woody_amber", |
| "SMILES:COC(=O)CC(C)=O": "woody_amber", |
| "SMILES:CCC(C)OC(C)=O": "citrus_fresh", |
| "SMILES:CCOC(=O)CC(=O)OCC": "citrus_fresh", |
| "SMILES:CCCC(=O)OCC": "citrus_fresh", |
| "SMILES:O=C1CCCCCN1": "citrus_fresh", |
| "SMILES:CCOC(C)OCC": "citrus_fresh", |
| "SMILES:Cc1ccc(O)c(C)c1": "woody_amber", |
| "SMILES:CCCOC(=O)CCC": "citrus_fresh", |
| "SMILES:CCC(=O)OCCC(C)C": "citrus_fresh", |
| "SMILES:CC(C)CCCC(C)CCO": "citrus_fresh", |
| "SMILES:CCCCCC(=O)OCC(C)C": "citrus_fresh", |
| "SMILES:CC(C)=CCCC(C)CCOC=O": "citrus_fresh", |
| "SMILES:C=C(C)CCCC(C)CCOC(=O)CC": "citrus_fresh", |
| "SMILES:CC(C)=CCC[C@H](C)CCO": "woody_amber", |
| "SMILES:CC(C)=CCCC(C)CC=O": "woody_amber", |
| "SMILES:CCCOC(=O)CCCCC(=O)OCCC": "citrus_fresh", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO": "woody_amber", |
| "SMILES:CCCC(=O)OCCC(C)C": "citrus_fresh", |
| "SMILES:CCCCC(=O)CC": "woody_amber", |
| "SMILES:CCCCCCC(=O)OCC": "citrus_fresh", |
| "SMILES:CCCCCCCC(=O)OCC": "citrus_fresh", |
| "SMILES:COC(=O)CCC(=O)OC": "floral_sweet", |
| "SMILES:CCCOC(=O)CC": "citrus_fresh", |
| "SMILES:CCCCCCCCCCCC(=O)OCC": "citrus_fresh", |
| "SMILES:C=CC=O": "citrus_fresh", |
| "SMILES:C#CCO": "citrus_fresh", |
| "SMILES:C=CCO": "citrus_fresh", |
| "SMILES:CCCS": "woody_amber", |
| "SMILES:CCCCCC(=O)OC": "floral_sweet", |
| "SMILES:O=CC=O": "citrus_fresh", |
| "SMILES:CCCN": "citrus_fresh", |
| "SMILES:CCCCCCC(=O)OC": "floral_sweet", |
| "SMILES:COC=O": "floral_sweet", |
| "SMILES:CC(O)CC(C)(C)O": "citrus_fresh", |
| "SMILES:CC(CC=O)CCCC(C)(C)O": "woody_amber", |
| "SMILES:CC(O)CCO": "citrus_fresh", |
| "SMILES:CC(C)CC(C)O": "citrus_fresh", |
| "SMILES:CC(C)CCN": "gourmand", |
| "SMILES:CCCC(C)=O": "woody_amber", |
| "SMILES:CC(=O)CC(C)C": "woody_amber", |
| "SMILES:CC(=O)OC(C)C": "floral_sweet", |
| "SMILES:C=C(C)OC(C)=O": "citrus_fresh", |
| "SMILES:Cc1ccnc(C)c1": "woody_amber", |
| "SMILES:CC1COC(=O)O1": "woody_amber", |
| "SMILES:CC1CCC(=O)O1": "woody_amber", |
| "SMILES:Cc1cccc(C)c1": "citrus_fresh", |
| "SMILES:Cc1cncc(C)n1": "woody_amber", |
| "SMILES:Cc1cccc(C)n1": "citrus_fresh", |
| "SMILES:OC1CCCCC1": "citrus_fresh", |
| "SMILES:CC(C)CC(O)CC(C)C": "citrus_fresh", |
| "SMILES:CCOC(=O)CC(C)C": "citrus_fresh", |
| "SMILES:COC(=O)CC(=O)OC": "floral_sweet", |
| "SMILES:O=C1CCCCC1": "woody_amber", |
| "SMILES:CC(C)CC(=O)CC(C)C": "citrus_fresh", |
| "SMILES:CC(=O)OC(C)CC(C)C": "citrus_fresh", |
| "SMILES:CC1CCCCN1": "woody_amber", |
| "SMILES:Cc1cnccn1": "woody_amber", |
| "SMILES:Cc1ccccn1": "aromatic_herbal", |
| "SMILES:CCCCOC(=O)CC(C)C": "citrus_fresh", |
| "SMILES:CCCCOC(=O)CCC": "floral_sweet", |
| "SMILES:O=C1CCCCCCCCCCCCCCCO1": "citrus_fresh", |
| "SMILES:C=CCCC(C)=O": "citrus_fresh", |
| "SMILES:CCCCOC(=O)CCCCCCCCC(=O)OCCCC": "woody_amber", |
| "SMILES:CCCCC(=O)O": "woody_amber", |
| "SMILES:CCCCN": "woody_amber", |
| "SMILES:CCCOC(C)=O": "woody_amber", |
| "SMILES:CCCCS": "woody_amber", |
| "SMILES:SCCCS": "woody_amber", |
| "SMILES:COCOC": "floral_sweet", |
| "SMILES:CCOC=O": "citrus_fresh", |
| "SMILES:CCNCC": "woody_amber", |
| "SMILES:c1ccsc1": "citrus_fresh", |
| "SMILES:CC(=O)OCC(C)C": "citrus_fresh", |
| "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C": "floral_sweet", |
| "SMILES:CCCCCCCCCC(=O)OCC": "citrus_fresh", |
| "SMILES:CCCCCCCCCCCCCC(=O)OCCCC": "woody_amber", |
| "SMILES:CC(C)CCOC=O": "citrus_fresh", |
| "SMILES:CCCCCC(C)=O": "woody_amber", |
| "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC": "citrus_fresh", |
| "SMILES:CCCCCCCCCC(=O)OC": "floral_sweet", |
| "SMILES:CCCCC=O": "woody_amber", |
| "SMILES:CCCCCN": "gourmand", |
| "SMILES:CCSSCC": "citrus_fresh", |
| "SMILES:CCCOC=O": "citrus_fresh", |
| "SMILES:CCCCCS": "woody_amber", |
| "SMILES:C1CCNCC1": "woody_amber", |
| "SMILES:CC(O)CNCC(C)O": "citrus_fresh", |
| "SMILES:CC(O)COCC(C)O": "citrus_fresh", |
| "SMILES:CCCCCCO": "woody_amber", |
| "SMILES:CCCCCCCC(=O)OC": "floral_sweet", |
| "SMILES:CC=CC=CCO": "citrus_fresh", |
| "SMILES:CCCCCCC(C)=O": "woody_amber", |
| "SMILES:CCCCCCC(=O)O": "woody_amber", |
| "SMILES:CCCCCC#CC(=O)OC": "floral_sweet", |
| "SMILES:CCCCCCN": "gourmand", |
| "SMILES:CCCCCCS": "woody_amber", |
| "SMILES:NCCNCCO": "citrus_fresh", |
| "SMILES:OCCNCCO": "citrus_fresh", |
| "SMILES:C=CCOCCO": "citrus_fresh", |
| "SMILES:C=CCCCCCC": "citrus_fresh", |
| "SMILES:CC(=O)OCCOC(C)=O": "woody_amber", |
| "SMILES:OCCOCCO": "citrus_fresh", |
| "SMILES:CCCSCCC": "gourmand", |
| "SMILES:CCCCCCCO": "woody_amber", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCC": "citrus_fresh", |
| "SMILES:CCCCCCC=O": "citrus_fresh", |
| "SMILES:CCCCCCCCC": "gourmand", |
| "SMILES:COCCOCCO": "citrus_fresh", |
| "SMILES:CCCCCCC=CC(=O)OC": "citrus_fresh", |
| "SMILES:CCCCCCC#CC(=O)OC": "floral_sweet", |
| "SMILES:C=CCCCCCCCCC(=O)OC": "citrus_fresh", |
| "SMILES:CCCCCCCCS": "woody_amber", |
| "SMILES:CCCCCCCCCCCC(=O)OC": "floral_sweet", |
| "SMILES:CCOCCOCCO": "citrus_fresh", |
| "SMILES:CCCCCCCCC(=O)O": "woody_amber", |
| "SMILES:CCCCCCCCCC(C)=O": "woody_amber", |
| "SMILES:CCCCCCCCOC(C)=O": "woody_amber", |
| "SMILES:CCCCCCCOC(C)=O": "woody_amber", |
| "SMILES:CCCCCCCOC=O": "woody_amber", |
| "SMILES:CCCCCCCCCCO": "woody_amber", |
| "SMILES:CCCCCCCCCC=O": "citrus_fresh", |
| "SMILES:CCCCCCCCCCOC(C)=O": "woody_amber", |
| "SMILES:CCCCCCCCOC=O": "woody_amber", |
| "SMILES:CCCCCCCCCCC(=O)O": "woody_amber", |
| "SMILES:C=CCCCCCCCCCO": "citrus_fresh", |
| "54452-50-3": "citrus_fresh", |
| "68039-33-4": "citrus_fresh", |
| "142-62-3": "citrus_fresh", |
| "111-79-5": "citrus_fresh", |
| "6790-58-9": "woody_amber", |
| "127-42-4": "floral_sweet", |
| "17283-81-7": "citrus_fresh", |
| "110-17-8": "unclassified", |
| "91-64-5": "floral_sweet", |
| "928-96-1": "citrus_fresh", |
| "928-97-2": "citrus_fresh", |
| "140-67-0": "aromatic_herbal", |
| "674-86-6": "woody_amber", |
| "110-44-1": "woody_amber", |
| "119-64-2": "citrus_fresh", |
| "89-43-0": "floral_sweet", |
| "121-34-6": "gourmand", |
| "89-86-1": "woody_amber", |
| "106-26-3": "citrus_fresh", |
| "117-98-6": "woody_amber", |
| "89-78-1": "citrus_fresh", |
| "80-56-8": "citrus_fresh", |
| "5392-40-5": "floral_sweet", |
| "469-01-2": "woody_amber", |
| "65405-77-8": "citrus_fresh", |
| "23696-85-7": "floral_sweet", |
| "121-33-5": "gourmand", |
| "102-13-6": "citrus_fresh", |
| "103-95-7": "citrus_fresh", |
| "105-53-3": "citrus_fresh", |
| "105-86-2": "woody_amber", |
| "106-29-6": "woody_amber", |
| "107-75-5": "woody_amber", |
| "111-12-6": "floral_sweet", |
| "112-44-7": "citrus_fresh", |
| "122-40-7": "citrus_fresh", |
| "122-57-6": "citrus_fresh", |
| "123-11-5": "citrus_fresh", |
| "140-39-6": "floral_sweet", |
| "141-78-6": "woody_amber", |
| "150-78-7": "floral_sweet", |
| "2039-67-0": "floral_sweet", |
| "2050-08-0": "citrus_fresh", |
| "2173-56-0": "woody_amber", |
| "507-70-0": "gourmand", |
| "67-66-3": "citrus_fresh", |
| "6812-78-8": "citrus_fresh", |
| "75-07-0": "woody_amber", |
| "76-49-3": "gourmand", |
| "120-57-0": "citrus_fresh", |
| "606-09-1": "citrus_fresh", |
| "120-72-9": "woody_amber", |
| "9000-65-5": "woody_amber", |
| "68606-83-7": "woody_amber", |
| "8000-25-7": "gourmand", |
| "8000-27-9": "citrus_fresh", |
| "8000-28-0": "citrus_fresh", |
| "8000-29-1": "woody_amber", |
| "8000-41-7": "woody_amber", |
| "8000-46-2": "citrus_fresh", |
| "8007-00-9": "citrus_fresh", |
| "8007-46-3": "citrus_fresh", |
| "8007-80-5": "floral_sweet", |
| "8014-17-3": "woody_amber", |
| "8016-38-4": "gourmand", |
| "8016-63-5": "woody_amber", |
| "8016-78-2": "citrus_fresh", |
| "8016-96-4": "woody_amber", |
| "8023-75-2": "woody_amber", |
| "8023-79-2": "floral_sweet", |
| "8023-91-4": "woody_amber", |
| "8024-13-1": "citrus_fresh", |
| "8031-03-6": "gourmand", |
| "8046-19-3": "citrus_fresh", |
| "9000-50-4": "citrus_fresh", |
| "9000-64-0": "woody_amber", |
| "9000-64-2": "woody_amber", |
| "8016-26-0": "citrus_fresh", |
| "8022-96-6": "woody_amber", |
| "8000-34-8": "woody_amber", |
| "8007-01-0": "woody_amber", |
| "8007-06-5": "citrus_fresh", |
| "8007-75-8": "woody_amber", |
| "8014-09-3": "citrus_fresh", |
| "123-35-3": "citrus_fresh", |
| "80-54-6": "citrus_fresh", |
| "141-12-8": "woody_amber", |
| "127-91-3": "woody_amber", |
| "562-74-3": "citrus_fresh", |
| "5989-27-5": "citrus_fresh", |
| "5989-54-8": "citrus_fresh", |
| "6485-40-1": "gourmand", |
| "2244-16-8": "gourmand", |
| "151-05-3": "woody_amber", |
| "79-69-6": "woody_amber", |
| "66068-84-6": "woody_amber", |
| "141-25-3": "citrus_fresh", |
| "128-50-7": "woody_amber" |
| }, |
| "ingredient_pools": { |
| "citrus_cologne": [ |
| "64-17-5", |
| "67-63-0", |
| "25265-71-8", |
| "120-51-4", |
| "138-86-3", |
| "106-24-1", |
| "106-25-2", |
| "99-85-4", |
| "93-58-3", |
| "115-95-7", |
| "105-87-3", |
| "150-84-5", |
| "140-11-4", |
| "103-45-7", |
| "78-70-6", |
| "60-12-8", |
| "100-51-6", |
| "104-54-1", |
| "24851-98-7", |
| "127-41-3", |
| "14901-07-6", |
| "127-51-5", |
| "1335-46-2", |
| "43052-87-5", |
| "706-14-9", |
| "1222-05-5", |
| "21145-77-7", |
| "6790-58-5", |
| "54464-57-2", |
| "81-14-1", |
| "81-15-2", |
| "105-95-3", |
| "541-91-3", |
| "83-66-9", |
| "77-53-2", |
| "19870-74-7", |
| "87-44-5", |
| "97-54-1", |
| "118-58-1", |
| "134-20-3", |
| "103-82-2", |
| "76-22-2", |
| "2216-51-5", |
| "16409-43-1", |
| "6259-76-3", |
| "4602-84-0", |
| "7212-44-4", |
| "515-69-5", |
| "5986-55-0", |
| "515-03-7", |
| "104-67-6", |
| "104-55-2", |
| "816-66-0", |
| "600-18-0", |
| "SMILES:CC(CN)O", |
| "SMILES:C1=CC(=CC=C1CO)O", |
| "501-52-0", |
| "67-64-1", |
| "SMILES:C(CN)C(=O)O", |
| "100-52-7", |
| "123-72-8", |
| "SMILES:O=C(O)CC(O)(CC(=O)O)C(=O)O", |
| "SMILES:CC(C)c1ccc(CO)cc1", |
| "SMILES:CC(C)c1ccc(C=O)cc1", |
| "SMILES:Cc1ccccc1O", |
| "SMILES:C=Cc1ccc(O)c(OC)c1", |
| "SMILES:CCCCCCCC=O", |
| "SMILES:O=C1CCc2ccccc2O1", |
| "SMILES:CC(O)C(=O)O", |
| "SMILES:CS(C)=O", |
| "SMILES:O=C(O)CO", |
| "SMILES:CC(=O)C=O", |
| "SMILES:CCCCCCCCCCCCCCCC=O", |
| "SMILES:Oc1ccccc1", |
| "SMILES:CC(O)CO", |
| "SMILES:NCCCCN", |
| "SMILES:CNCC(=O)O", |
| "SMILES:Cc1ccccc1", |
| "SMILES:CC1CCCC2(C)CCCCC12O", |
| "SMILES:COc1cc(C=O)ccc1O", |
| "SMILES:Cc1ccc(O)cc1", |
| "SMILES:CCOCC", |
| "SMILES:CCCCOC(=O)c1ccccc1C(=O)OCCCC", |
| "SMILES:COC(=O)c1ccccc1O", |
| "SMILES:O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O", |
| "SMILES:CC(C)c1cccc(C(C)C)c1O", |
| "SMILES:Oc1cccc(O)c1", |
| "SMILES:CCCOC(=O)c1cc(O)c(O)c(O)c1", |
| "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O", |
| "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", |
| "SMILES:CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1", |
| "SMILES:C=CCCCCCCCCC(=O)O", |
| "SMILES:NCCc1ccc(O)cc1", |
| "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "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:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", |
| "SMILES:CCCCCC=O", |
| "SMILES:CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC", |
| "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
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| "SMILES:CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl", |
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| "SMILES:O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", |
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| "SMILES:Cc1ccccc1C", |
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| "SMILES:COC(=O)c1ccc(O)cc1", |
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| "SMILES:CC(=O)c1ccc(O)cc1", |
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| "SMILES:CSc1ccccc1", |
| "SMILES:CC(C=O)=Cc1ccccc1", |
| "SMILES:COc1cccc(C)c1", |
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| "SMILES:COC(=O)Cc1ccccc1", |
| "SMILES:c1ccc(Cc2ccccc2)cc1", |
| "SMILES:CCCCCCC(C=O)=Cc1ccccc1", |
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| "SMILES:CC(=O)OC(C)(C)CCc1ccccc1", |
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| "SMILES:COC(=O)C=Cc1ccccc1", |
| "SMILES:COC(=O)CCc1ccccc1", |
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| "SMILES:CC(=O)OCC=Cc1ccccc1", |
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| "SMILES:CCC(C)OC(C)=O", |
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| "SMILES:O=C1CCCCCN1", |
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| "SMILES:CC(C)=CCCC(C)CCOC=O", |
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| "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", |
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| "SMILES:CC(O)CC(C)(C)O", |
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| "SMILES:CCCCCCCCCC(=O)OCC", |
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| "SMILES:CC(C)CCOC=O", |
| "SMILES:CCCCCC(C)=O", |
| "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "SMILES:CCCCCCCCCC(=O)OC", |
| "SMILES:CCCCC=O", |
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| "SMILES:C1CCNCC1", |
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| "SMILES:CCCCCCCC(=O)OC", |
| "SMILES:CC=CC=CCO", |
| "SMILES:CCCCCCC(C)=O", |
| "SMILES:CCCCCCC(=O)O", |
| "SMILES:CCCCCC#CC(=O)OC", |
| "SMILES:C=CCCCCCC", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCC", |
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| "SMILES:CCCCCCCOC(C)=O", |
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| "SMILES:CCCCCCCCCC=O", |
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| "SMILES:CCCCCCCCOC=O", |
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| "120-72-9", |
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| "68606-83-7", |
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| "79-69-6", |
| "66068-84-6", |
| "141-25-3", |
| "128-50-7" |
| ], |
| "amber_oriental": [ |
| "106-24-1", |
| "106-22-9", |
| "624-15-7", |
| "93-58-3", |
| "105-87-3", |
| "140-11-4", |
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| "600-18-0", |
| "99-50-3", |
| "501-52-0", |
| "123-08-0", |
| "99-96-7", |
| "SMILES:C(CCC(=O)O)CC(=O)O", |
| "1132639-46-3", |
| "513-86-0", |
| "100-52-7", |
| "65-85-0", |
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| "SMILES:O=C(O)CC(O)(CC(=O)O)C(=O)O", |
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| "SMILES:CC(=O)C(C)=O", |
| "SMILES:O=C(O)C=CC(=O)O", |
| "SMILES:O=C(O)CCCC(=O)O", |
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| "SMILES:CC(C)CC(N)C(=O)O", |
| "SMILES:NCCCCC(N)C(=O)O", |
| "SMILES:O=C(O)C(O)C(O)C(=O)O", |
| "SMILES:CSCCC(N)C(=O)O", |
| "SMILES:O=C(O)C(=O)O", |
| "SMILES:O=C(O)C(=O)CO", |
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| "SMILES:O=CCc1ccccc1", |
| "SMILES:O=C(O)C(=O)Cc1ccccc1", |
| "SMILES:CCC(=O)O", |
| "SMILES:CSC", |
| "SMILES:CC(=O)C(=O)O", |
| "SMILES:O=C(O)CCC(=O)O", |
| "SMILES:C1CCSC1", |
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| "SMILES:COc1cc(C(C)=O)ccc1O", |
| "SMILES:CCCCCCCCCC(=O)O", |
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| "SMILES:O=CCCCC=O", |
| "SMILES:CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", |
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| "SMILES:C1CNCCN1", |
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| "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
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| "SMILES:CC1=CC(=O)CC(C)(C)C1", |
| "SMILES:CC(C)C=O", |
| "SMILES:CC(C)CN", |
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| "SMILES:C=C1C2CCC(C2)C1(C)C", |
| "SMILES:COC(C)=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", |
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| "SMILES:CC(C)=C1CCC(C)CC1=O", |
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| "SMILES:C=CCc1ccc(OC(C)=O)c(OC)c1", |
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| "SMILES:CCCCOC(=O)c1ccc(O)cc1", |
| "SMILES:O=C(OCCc1ccccc1)c1ccccc1", |
| "SMILES:Cc1ccc(C)c(O)c1", |
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| "SMILES:CCC(=O)CC", |
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| "SMILES:CCC(C=O)CC", |
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| "SMILES:O=C(O)CC(O)(CC(=O)O)C(=O)O", |
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| "SMILES:CC(C)c1ccc(C=O)cc1", |
| "SMILES:Cc1ccccc1O", |
| "SMILES:C=Cc1ccc(O)c(OC)c1", |
| "SMILES:O=C(O)c1ccccc1O", |
| "SMILES:CCC=O", |
| "SMILES:Cc1cccc(O)c1", |
| "SMILES:CCCCCCCC=O", |
| "SMILES:CCCCCCCC(=O)O", |
| "SMILES:NC(CC(=O)O)C(=O)O", |
| "SMILES:O=C(O)CC(O)C(=O)O", |
| "SMILES:CSCCC(=O)O", |
| "SMILES:O=C1CCc2ccccc2O1", |
| "SMILES:CC(O)C(=O)O", |
| "SMILES:CC(N)C(=O)O", |
| "SMILES:CS(C)=O", |
| "SMILES:CC(=O)C(C)=O", |
| "SMILES:O=C(O)C=CC(=O)O", |
| "SMILES:O=C(O)CCCC(=O)O", |
| "SMILES:O=C(O)CO", |
| "SMILES:NCC(=O)O", |
| "SMILES:CCC(C)C(N)C(=O)O", |
| "SMILES:CC(C)CC(N)C(=O)O", |
| "SMILES:NCCCCC(N)C(=O)O", |
| "SMILES:O=C(O)C(O)C(O)C(=O)O", |
| "SMILES:CC(=O)C=O", |
| "SMILES:CSCCC(N)C(=O)O", |
| "SMILES:O=C(O)C(=O)O", |
| "SMILES:CCCCCCCCCCCCCCCC=O", |
| "SMILES:O=C(O)C(=O)CO", |
| "SMILES:CCCCCCCCCCCCCCCC(=O)O", |
| "SMILES:NC(Cc1ccccc1)C(=O)O", |
| "SMILES:Oc1ccccc1", |
| "SMILES:CC(O)CO", |
| "SMILES:O=CCc1ccccc1", |
| "SMILES:O=C(O)C(=O)Cc1ccccc1", |
| "SMILES:CCC(=O)O", |
| "SMILES:NCCCCN", |
| "SMILES:CSC", |
| "SMILES:CC(=O)C(=O)O", |
| "SMILES:O=C(O)CCC(=O)O", |
| "SMILES:CNCC(=O)O", |
| "SMILES:C1CCSC1", |
| "SMILES:Cc1ccccc1", |
| "SMILES:CN(C)C", |
| "SMILES:CC(C)C(N)C(=O)O", |
| "SMILES:CC1CCCC2(C)CCCCC12O", |
| "SMILES:COc1cc(C=O)ccc1O", |
| "SMILES:COc1cc(C(C)=O)ccc1O", |
| "SMILES:Cc1ccc(O)cc1", |
| "SMILES:CCCCCCCCCC(=O)O", |
| "SMILES:CCOCC", |
| "SMILES:O=CCCCC=O", |
| "SMILES:CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", |
| "SMILES:CCCCOC(=O)c1ccccc1C(=O)OCCCC", |
| "SMILES:CCCCCCCCCCCC(=O)O", |
| "SMILES:COC(=O)c1ccccc1O", |
| "SMILES:C1CNCCN1", |
| "SMILES:O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O", |
| "SMILES:CC(C)c1cccc(C(C)C)c1O", |
| "SMILES:Oc1cccc(O)c1", |
| "SMILES:CCCOC(=O)c1cc(O)c(O)c(O)c1", |
| "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)O", |
| "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", |
| "SMILES:CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1", |
| "SMILES:N[C@@H](CS)C(=O)O", |
| "SMILES:C=CCCCCCCCCC(=O)O", |
| "SMILES:NCCc1ccc(O)cc1", |
| "SMILES:N[C@@H](CC(=O)O)C(=O)O", |
| "SMILES:NCCCC[C@H](N)C(=O)O", |
| "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "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:O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O", |
| "SMILES:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", |
| "SMILES:CCCCCC=O", |
| "SMILES:CC(C)C[C@H](N)C(=O)O", |
| "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O", |
| "SMILES:CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC", |
| "SMILES:N[C@@H](Cc1ccccc1)C(=O)O", |
| "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "SMILES:NC(=O)C[C@H](N)C(=O)O", |
| "SMILES:CC(C)[C@H](N)C(=O)O", |
| "SMILES:CCS", |
| "SMILES:CC(C)N", |
| "SMILES:C[C@@H](O)[C@H](N)C(=O)O", |
| "SMILES:CC[C@H](C)[C@H](N)C(=O)O", |
| "SMILES:CC1CO1", |
| "SMILES:CC(C)(O)C(C)(C)O", |
| "SMILES:CC(=O)OC1CC2CCC1(C)C2(C)C", |
| "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
| "SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", |
| "SMILES:CCOC(=O)C1OC1(C)c1ccccc1", |
| "SMILES:C=CC(C)(CCC=C(C)C)OC(=O)C(C)C", |
| "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", |
| "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "SMILES:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC", |
| "SMILES:CCC(C)(O)CCCC(C)C", |
| "SMILES:CC1=CC(=O)CC(C)(C)C1", |
| "SMILES:CCC(C)C", |
| "SMILES:C=C(C)C=O", |
| "SMILES:CC(C)C=O", |
| "SMILES:CC(C)CN", |
| "SMILES:CCC(C)=O", |
| "SMILES:C=CC(C)=O", |
| "SMILES:C=C1C2CCC(C2)C1(C)C", |
| "SMILES:COC(C)=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)C(=O)O", |
| "SMILES:CC(=O)OC(C)(C)C1CCC(C)CC1", |
| "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1", |
| "SMILES:CC1=CCC2CC1C2(C)C", |
| "SMILES:CC(=O)OC1(C(C)C)C=CC(C)CC1", |
| "SMILES:C=C(C)C(=O)OC", |
| "SMILES:CC1=C(O)C(=O)CC1", |
| "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1", |
| "SMILES:CNc1ccccc1C(=O)OC", |
| "SMILES:O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1", |
| "SMILES:COc1ccccc1-c1ccccc1", |
| "SMILES:CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC", |
| "SMILES:CC(C)COC(=O)c1ccccc1O", |
| "SMILES:CC(C)CCOC(=O)c1ccccc1O", |
| "SMILES:CCOC(=O)c1ccccc1N", |
| "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", |
| "SMILES:O=C1OCc2ccccc21", |
| "SMILES:CCC(CC)C(=O)O", |
| "SMILES:CC(C)=C1CCC(C)C2=C(C1)C(C)CC2", |
| "SMILES:CC(=O)c1cccs1", |
| "SMILES:Cc1ccc(C(C)(C)C)c(O)c1", |
| "SMILES:CC(C)c1ccccc1O", |
| "SMILES:CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C", |
| "SMILES:CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1", |
| "SMILES:CC1CCC(C(C)C)C(=O)C1", |
| "SMILES:CC(=O)c1ccc(C)cc1C", |
| "SMILES:CC(C)=C1CCC(C)CC1=O", |
| "SMILES:Cc1ccc(C(C)C)c(O)c1", |
| "SMILES:O=Cc1ccccc1O", |
| "SMILES:CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl", |
| "SMILES:O=C1CCCCC1C1CCCCC1", |
| "SMILES:O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", |
| "SMILES:COc1cccc(OC)c1O", |
| "SMILES:COc1ccccc1OC", |
| "SMILES:c1ccc(-c2ccccc2)cc1", |
| "SMILES:C=CCc1ccc(OC)c(OC)c1", |
| "SMILES:CC=Cc1ccc(OC)c(OC)c1", |
| "SMILES:C=CCc1ccc(OC(C)=O)c(OC)c1", |
| "SMILES:COc1cc(C)ccc1O", |
| "SMILES:CC=Cc1ccc(OC(C)=O)c(OC)c1", |
| "SMILES:CC(C=O)c1ccccc1", |
| "SMILES:CCC(=O)c1ccccc1", |
| "SMILES:CCOC(=O)c1ccccc1", |
| "SMILES:COC(=O)c1cccnc1", |
| "SMILES:O=C(Oc1ccccc1)c1ccccc1", |
| "SMILES:CC(=O)CC(=O)c1ccccc1", |
| "SMILES:CCOC(=O)CC(=O)c1ccccc1", |
| "SMILES:O=C(OOC(=O)c1ccccc1)c1ccccc1", |
| "SMILES:CCCOC(=O)c1ccc(O)cc1", |
| "SMILES:CCCCOC(=O)c1ccc(O)cc1", |
| "SMILES:CC(C)CCOC(=O)c1ccccc1", |
| "SMILES:O=C(OCCc1ccccc1)c1ccccc1", |
| "SMILES:Cc1ccccc1C", |
| "SMILES:Cc1ccc(O)cc1C", |
| "SMILES:CCC(C)C=O", |
| "SMILES:Cc1ccc(C)c(O)c1", |
| "SMILES:CC1OC1C1CCC2(C)OC2C1", |
| "SMILES:CCC(C)CN", |
| "SMILES:O=C1CCCO1", |
| "SMILES:CCC(=O)CC", |
| "SMILES:C=C(C)C1CC=C(C)C(OC(C)=O)C1", |
| "SMILES:CCOC(=O)C(C)C", |
| "SMILES:C=C(C)C(=O)OCC", |
| "SMILES:CCOC(=O)C(C)O", |
| "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", |
| "SMILES:CC(C)COC(=O)C(C)C", |
| "SMILES:CCC(C=O)CC", |
| "SMILES:CCCCOC(=O)C(C)C", |
| "SMILES:OCC1CCCO1", |
| "SMILES:O=Cc1ccco1", |
| "SMILES:O=Cc1cccs1", |
| "SMILES:CC(C)(C)c1ccc(O)c(O)c1", |
| "SMILES:CC(C)(C)C1CCC(=O)CC1", |
| "SMILES:CC(C)(C)c1ccc(O)cc1", |
| "SMILES:C=C(C)C1CC=C(C)C(O)C1", |
| "SMILES:O=C(O)C1CCCCC1", |
| "SMILES:CC(=O)c1ccccc1", |
| "SMILES:C=C(C)C1CC=C(C)C(=O)C1", |
| "SMILES:CC1=CCC(C(C)C)C=C1", |
| "SMILES:CC1CCC(C(C)C)CC1", |
| "SMILES:COC(=O)c1ccc(C)cc1", |
| "SMILES:COC(=O)c1ccc(O)cc1", |
| "SMILES:CC1=CC=C(C(C)C)CC1", |
| "SMILES:Cc1ccc(C(C)C)cc1", |
| "SMILES:CC(C)c1ccc(O)cc1", |
| "SMILES:C=Cc1ccccc1", |
| "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "SMILES:CC(=O)c1ccc(O)cc1", |
| "SMILES:COc1ccc(C(C)=O)cc1", |
| "SMILES:COc1ccccc1", |
| "SMILES:CSc1ccccc1", |
| "SMILES:CC(C=O)=Cc1ccccc1", |
| "SMILES:COc1cccc(C)c1", |
| "SMILES:c1ccc(CC2OCCO2)cc1", |
| "SMILES:COC(=O)Cc1ccccc1", |
| "SMILES:c1ccc(Cc2ccccc2)cc1", |
| "SMILES:CCCCCCC(C=O)=Cc1ccccc1", |
| "SMILES:CCOC(=O)Cc1ccccc1", |
| "SMILES:O=C(Cc1ccccc1)Cc1ccccc1", |
| "SMILES:CC(C)CCOC(=O)Cc1ccccc1", |
| "SMILES:CCCN(CCC)CCC", |
| "SMILES:COc1ccc(COC(=O)Cc2ccccc2)cc1", |
| "SMILES:O=C(Cc1ccccc1)OCCc1ccccc1", |
| "SMILES:CC(=O)OC(C)(C)CCc1ccccc1", |
| "SMILES:CCCCC(CC)COC(C)=O", |
| "SMILES:COC(=O)C=Cc1ccccc1", |
| "SMILES:COC(=O)CCc1ccccc1", |
| "SMILES:CCOC(=O)C=Cc1ccccc1", |
| "SMILES:CCCC(=O)OCc1ccccc1", |
| "SMILES:CC(C)C(=O)OCc1ccccc1", |
| "SMILES:CC(C)CC(=O)OCc1ccccc1", |
| "SMILES:CC(C)C(=O)OCCc1ccccc1", |
| "SMILES:c1ccc(COCc2ccccc2)cc1", |
| "SMILES:BrC=Cc1ccccc1", |
| "SMILES:CCCC(=O)OCCc1ccccc1", |
| "SMILES:CC(=O)OCC=Cc1ccccc1", |
| "SMILES:CC(C)C(=O)OCCCc1ccccc1", |
| "SMILES:CCC(=O)OCC=Cc1ccccc1", |
| "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", |
| "SMILES:COc1ccc(COC(C)=O)cc1", |
| "SMILES:CCCc1ccc(OC)cc1", |
| "SMILES:CCCCC1CCC(=O)O1", |
| "SMILES:O=CCCc1ccccc1", |
| "SMILES:CCCCCC1CCC(=O)O1", |
| "SMILES:O=COCc1ccccc1", |
| "SMILES:O=COCC=Cc1ccccc1", |
| "SMILES:O=COCCc1ccccc1", |
| "SMILES:CCCCC(CC)CO", |
| "SMILES:Cc1ccc(C=O)cc1", |
| "SMILES:COc1ccc(C)cc1", |
| "SMILES:CCCC1CCC(=O)O1", |
| "SMILES:CCOC(=O)CC", |
| "SMILES:COc1ccc(CO)cc1", |
| "SMILES:CCC(C)CC(=O)O", |
| "SMILES:COC(=O)CC(C)=O", |
| "SMILES:CCC(C)OC(C)=O", |
| "SMILES:CCOC(=O)CC(=O)OCC", |
| "SMILES:CCCC(=O)OCC", |
| "SMILES:O=C1CCCCCN1", |
| "SMILES:CCOC(C)OCC", |
| "SMILES:Cc1ccc(O)c(C)c1", |
| "SMILES:CCCOC(=O)CCC", |
| "SMILES:CCC(=O)OCCC(C)C", |
| "SMILES:CC(C)CCCC(C)CCO", |
| "SMILES:CCCCCC(=O)OCC(C)C", |
| "SMILES:CC(C)=CCCC(C)CCOC=O", |
| "SMILES:C=C(C)CCCC(C)CCOC(=O)CC", |
| "SMILES:CC(C)=CCC[C@H](C)CCO", |
| "SMILES:CC(C)=CCCC(C)CC=O", |
| "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", |
| "SMILES:CCCC(=O)OCCC(C)C", |
| "SMILES:CCCCC(=O)CC", |
| "SMILES:CCCCCCC(=O)OCC", |
| "SMILES:CCCCCCCC(=O)OCC", |
| "SMILES:COC(=O)CCC(=O)OC", |
| "SMILES:CCCOC(=O)CC", |
| "SMILES:CCCCCCCCCCCC(=O)OCC", |
| "SMILES:C=CC=O", |
| "SMILES:C#CCO", |
| "SMILES:C=CCO", |
| "SMILES:CCCCCC(=O)OC", |
| "SMILES:O=CC=O", |
| "SMILES:CCCN", |
| "SMILES:CCCCCCC(=O)OC", |
| "SMILES:COC=O", |
| "SMILES:CC(O)CC(C)(C)O", |
| "SMILES:CC(CC=O)CCCC(C)(C)O", |
| "SMILES:CC(C)CCN", |
| "SMILES:CCCC(C)=O", |
| "SMILES:CC(=O)CC(C)C", |
| "SMILES:CC(=O)OC(C)C", |
| "SMILES:C=C(C)OC(C)=O", |
| "SMILES:Cc1ccnc(C)c1", |
| "SMILES:CC1COC(=O)O1", |
| "SMILES:CC1CCC(=O)O1", |
| "SMILES:Cc1cccc(C)c1", |
| "SMILES:Cc1cncc(C)n1", |
| "SMILES:CC(C)CC(O)CC(C)C", |
| "SMILES:CCOC(=O)CC(C)C", |
| "SMILES:COC(=O)CC(=O)OC", |
| "SMILES:O=C1CCCCC1", |
| "SMILES:CC(C)CC(=O)CC(C)C", |
| "SMILES:CC(=O)OC(C)CC(C)C", |
| "SMILES:CC1CCCCN1", |
| "SMILES:Cc1cnccn1", |
| "SMILES:CCCCOC(=O)CC(C)C", |
| "SMILES:CCCCOC(=O)CCC", |
| "SMILES:C=CCCC(C)=O", |
| "SMILES:CCCCOC(=O)CCCCCCCCC(=O)OCCCC", |
| "SMILES:CCCCC(=O)O", |
| "SMILES:CCCCN", |
| "SMILES:CCCOC(C)=O", |
| "SMILES:COCOC", |
| "SMILES:CCOC=O", |
| "SMILES:CCNCC", |
| "SMILES:c1ccsc1", |
| "SMILES:CC(=O)OCC(C)C", |
| "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", |
| "SMILES:CCCCCCCCCC(=O)OCC", |
| "SMILES:CCCCCCCCCCCCCC(=O)OCCCC", |
| "SMILES:CC(C)CCOC=O", |
| "SMILES:CCCCCC(C)=O", |
| "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "SMILES:CCCCCCCCCC(=O)OC", |
| "SMILES:CCCCC=O", |
| "SMILES:CCCCCN", |
| "SMILES:CCSSCC", |
| "SMILES:CCCOC=O", |
| "SMILES:CCCCCS", |
| "SMILES:C1CCNCC1", |
| "SMILES:CC(O)COCC(C)O", |
| "SMILES:CCCCCCCC(=O)OC", |
| "SMILES:CC=CC=CCO", |
| "SMILES:CCCCCCC(C)=O", |
| "SMILES:CCCCCCC(=O)O", |
| "SMILES:CCCCCC#CC(=O)OC", |
| "SMILES:CCCCCCN", |
| "SMILES:C=CCCCCCC", |
| "SMILES:CCCSCCC", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCC", |
| "SMILES:CCCCCCC=O", |
| "SMILES:CCCCCCCCC", |
| "SMILES:CCCCCCC=CC(=O)OC", |
| "SMILES:CCCCCCC#CC(=O)OC", |
| "SMILES:C=CCCCCCCCCC(=O)OC", |
| "SMILES:CCCCCCCCCCCC(=O)OC", |
| "SMILES:CCCCCCCCC(=O)O", |
| "SMILES:CCCCCCCCCC(C)=O", |
| "SMILES:CCCCCCCCOC(C)=O", |
| "SMILES:CCCCCCCOC(C)=O", |
| "SMILES:CCCCCCCOC=O", |
| "SMILES:CCCCCCCCCC=O", |
| "SMILES:CCCCCCCCCCOC(C)=O", |
| "SMILES:CCCCCCCCOC=O", |
| "SMILES:CCCCCCCCCCC(=O)O", |
| "SMILES:C=CCCCCCCCCCO", |
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| "2039-67-0", |
| "2050-08-0", |
| "2173-56-0", |
| "507-70-0", |
| "67-66-3", |
| "6812-78-8", |
| "75-07-0", |
| "76-49-3", |
| "120-57-0", |
| "606-09-1", |
| "120-72-9", |
| "9000-65-5", |
| "68606-83-7", |
| "8000-25-7", |
| "8000-27-9", |
| "8000-28-0", |
| "8000-29-1", |
| "8000-41-7", |
| "8000-46-2", |
| "8007-00-9", |
| "8007-46-3", |
| "8007-80-5", |
| "8014-17-3", |
| "8016-38-4", |
| "8016-63-5", |
| "8016-78-2", |
| "8016-96-4", |
| "8023-75-2", |
| "8023-79-2", |
| "8023-91-4", |
| "8024-13-1", |
| "8031-03-6", |
| "8046-19-3", |
| "9000-50-4", |
| "9000-64-0", |
| "9000-64-2", |
| "8016-26-0", |
| "8022-96-6", |
| "8000-34-8", |
| "8007-01-0", |
| "8007-06-5", |
| "8007-75-8", |
| "8014-09-3", |
| "123-35-3", |
| "80-54-6", |
| "141-12-8", |
| "127-91-3", |
| "562-74-3", |
| "5989-27-5", |
| "5989-54-8", |
| "6485-40-1", |
| "2244-16-8", |
| "151-05-3", |
| "79-69-6", |
| "66068-84-6", |
| "141-25-3", |
| "128-50-7" |
| ] |
| } |
| } |