Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
COc1cc(-c2cc(=O)c3c(O)c(C4CC(O)C(O)C(O)O4)c(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O | sweet | sweet-like | flavor_db |
CC(C)=CCCC(C)CCO | undefined | oil, powdery, rose, waxy, floral, geranium | flavor_db |
O=c1c(-c2ccc(O)cc2)coc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 | sweet | sweet-like | flavor_db |
COc1ccc(-c2oc3c(CC=C(C)C)c(OC)cc(O)c3c(=O)c2OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)cc1O | sweet | sweet-like | flavor_db |
CCCCCC=CCC=CCCCCCCCC(=O)O | sour | 2 < pKa < 7 | scifinder |
O=CC(O)C(=O)C(O)C(O)CO | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)O)O1.O | sweet | sweet-like | flavor_db |
O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1 | sour | 2 < pKa < 7 | scifinder |
c1ccc2scnc2c1 | umami | rubber, vegetable, gasoline, sulfury, meat, rubbery, coffee, nutty, cooked | flavor_db |
COC1OC(COC(C)(C)OC)(OC)C2OC(C)(C)OC2C1O | sweet | sweet | flavor_db |
COc1cc2c(cc1OC)C1c3ccc(OC)c(O)c3OCC1(O)C2 | undefined | Tastelessness, Tasteless | chemtastes_db |
CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC1C(C)(C)SC1(C)C | sweet | sweet-like | flavor_db |
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
CCCCCCCC=CCO | sour | rue, citrus, rose, fresh air, waxy | flavor_db |
CC1OC(Oc2c(O)c(O)cc3oc(-c4cc(O)c(O)c(O)c4)cc(=O)c23)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COc1cc(O)c2c(c1)CC(C)OC2=O | bitter | Bitterness, Bitter | chemtastes_db |
CCCCCC(=O)OCCc1ccccc1 | sweet | pineapple, sweaty, waxy, banana, floral, woody, sweet, honey, green | flavor_db |
CC(C)CC(N)C(=O)O | bitter | odorless, bitter | flavor_db |
CC=Cc1ccc(OCc2ccccc2)c(OC)c1 | undefined | balsam, carnation, spicy, mild | flavor_db |
O=C(NC(Cc1ccc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | sour | 2 < pKa < 7 | scifinder |
CC(=O)NCSCCN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 | sour | 2 < pKa < 7 | scifinder |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)[O-])C(O)C(O)C6OC6OC(C(=O)[O-])C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.[K+].[K+] | sweet | sweet-like | flavor_db |
CC1OC(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(COC7OC(CO)C(O)C(O)C7O)O6)C(C)C54)C3)OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O | bitter | Bitterness, Bitter | chemtastes_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC(C)(C)OC(=O)N1CCCCC1CC(=O)O | sour | 2 < pKa < 7 | scifinder |
CS(=O)CC(N)C(=O)O | undefined | pungency precursor | phytocompounds_db |
CCOCc1ccc(O)c(OC)c1 | sweet | alcoholic, chocolate, vanilla, smoky, sweet, rum, creamy, nutmeg, spicy | flavor_db |
C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C | sour | peach, citrus, apple, sage, apricot, sweet, bergamot, lavender | flavor_db |
CC(C)COC(=O)CCCCC(=O)OCC(C)C | undefined | estery, mild | flavor_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(CC6OC(CO)C(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3 | sweet | sweet-like | flavor_db |
COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)ccc1O | sweet | sweet-like | flavor_db |
O=C1NS(=O)(=O)c2cscc21 | sweet | Sweetness, Sweet | chemtastes_db |
CC1(C)CC(OC2OCC(O)C(O)C2O)C2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
C1SSCSSS1 | umami | mushroom | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)([O-])CP(=O)([O-])O)C(O)C1O.[Na+].[Na+] | sweet | sweet-like | flavor_db |
CCCCCCC(C=O)=Cc1ccccc1 | undefined | jasmin, herbal, fresh, waxy, floral, green | flavor_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3 | sweet | sweet | flavor_db |
NCCCCCNc1nc2c(N)ncnc2n1C1OC2COP(=O)(O)OC2C1O | sweet | sweet-like | flavor_db |
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OCC(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | sour | 2 < pKa < 7 | scifinder |
CC1(CO)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CCc1nc(N)c2ncn(C3OC(COP(O)(O)=S)C(O)C3O)c2n1 | sweet | sweet-like | flavor_db |
CC(=O)OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[NH3+])C(O)C(OC7OC(C(=O)O[NH3+])C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
C=CC(CCCCC)OOOCC(CCCCCC)OO | umami | metal, mushroom | flavor_db |
CCCCCCCCCCCOCCCCOC1OC(C(O)CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
COC1OC(CO)C(OCC2OC(CO)C(O)C(O)C2O)C(O)C1O | sweet | sweet | flavor_db |
O.O=CC(O)C(O)C(O)C(O)C(=O)[O-].[Na+] | sweet | sweet | flavor_db |
C=Cc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
OCC1OC(OC2OC(CO)C(O)C(OB(O)O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CCCC(=O)OCCc1ccccc1 | sweet | yeast, strawberry, floral, musty, sweet | flavor_db |
CNc1nc(N)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
c1cncc([Se]c2cccnc2)c1 | sour | 2 < pKa < 7 | scifinder |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)CC(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
COc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)c1 | sour | 2 < pKa < 7 | scifinder |
O=C(O)c1cc(=O)c2cc(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1 | bitter | bitter | flavor_db |
CCc1nc(NS(=O)(=O)[O-])sc1C.[Na+] | undefined | Non-sweetness, Non-sweet | chemtastes_db |
Cc1occc1SSSSc1ccoc1C | umami | sulfury, meaty | flavor_db |
COC(=O)C(C)(CCCCCCCC(=O)O)CC(C)C(=O)O | sour | 2 < pKa < 7 | scifinder |
O=S(=O)([O-])Nc1cccc(F)c1F.[Na+] | undefined | Non-sweetness, Non-sweet | chemtastes_db |
OC(F)C1OC(O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COC(=O)C1=CC(O)CC2C3(C)CC(c4ccoc4)OC(=O)C3CC(O)C12C | bitter | bitter | phytocompounds_db |
CCCCc1ccc2c(c1)C(=O)NS2(=O)=O | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
COC(=O)C(CS(C)(C)C)NC(=O)C(N)CC(=O)O | sweet | Sweetness, Sweet | chemtastes_db |
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CC(=O)C=CC12OC1(C)CCCC2(C)C | sweet | berry, powdery, fruit, sweet, woody, fruity, wood, orris, violet | flavor_db |
CC(=O)C1=NCCC1 | sweet | roast, nut, roasted, ham, sweet, nutty | flavor_db |
CCOP(=O)(OCC)c1nc(N)nc2c1ncn2C1OC(CO)C(O)C1(C)O | sweet | sweet-like | flavor_db |
COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(OC3OC(C)C(O)C(O)C3O)c(=O)c12 | sweet | sweet-like | flavor_db |
OCC(O)C(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
C=CCSCC(N)C(=O)O | undefined | roasted, cooked | flavor_db |
COC(=O)C1Cc2cccc(c2)CC(NC(C)=O)C(=O)NCCCCCC(=O)N1 | sweet | sweet | flavor_db |
CC(=CCO)COC1OC(CO)C(O)C(OC(=O)Cc2ccc(O)c(O)c2)C1OC(=O)Cc1ccc(O)cc1 | bitter | bitter | phytocompounds_db |
CCc1ccc(CCOc2ccc(C3COC(C)(C(=O)O)OC3)cc2)nc1 | sour | 2 < pKa < 7 | scifinder |
CCOC(OCC)c1cc2cnc(Cl)nc2n1C1(CNC(=O)OC(C)(C)C)CCCCC1 | sour | 2 < pKa < 7 | scifinder |
O=C(O)CCCCCCCCC(=O)O | sour | 2 < pKa < 7 | scifinder |
COC1C(O)OCC(O)C1OC1OC(C)C(O)C(OC)C1OC | sweet | sweet-like | flavor_db |
NC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
O=S1(=O)N=C([O-])c2ccccc21.[OH3+] | sweet | sweet-like | flavor_db |
CCCCOc1nc(N)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2n1 | sweet | sweet-like | flavor_db |
O=C(O)c1cccc2c(=O)c3ccc([N+](=O)[O-])cc3[nH]c12 | sour | 2 < pKa < 7 | scifinder |
O=c1nc[nH]c2nc[nH]c12 | sour | 2 < pKa < 7 | scifinder |
OCC1OC(OC2C(O)COC(CO)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
COc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1 | sour | 2 < pKa < 7 | scifinder |
C=CC(C)=CCC=C(C)C | sour | citrus, herbal, sweet, woody, tropical, terpene, herb, green | flavor_db |
Nc1nc(N)c2ncn(C3CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)c2n1 | sweet | sweet-like | flavor_db |
CC(C)c1csc(NS(=O)(=O)[O-])n1.[Na+] | undefined | Multitaste, Sour/Bitter; Non-sweet | chemtastes_db |
CC=Cc1ccc(OC)cc1 | sweet | licorice, sweet, anise, balsam, mimosa | flavor_db |
NCCCCC(N)C(=O)O | undefined | odorless | flavor_db |
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.[Sr+2] | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.[NH4+] | sweet | sweet-like | flavor_db |
CC1(C)OB(c2c(F)cc(N3CCOCC3)cc2F)OC1(C)C | sour | 2 < pKa < 7 | scifinder |
CCOC(=O)CNC(=O)C1CC(C)CCC1C(C)C | umami | umami | scifinder |
NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CCCOC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)C)C(C)C | sweet | sweet | flavor_db |
CC(O)C(O)C(O)C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC1=CC2OCC(C)=C2CC1 | undefined | mint, floral | flavor_db |