Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
COc1ccc(-c2cc(=O)c3c(O)c(C4CC(O)C(O)C(C)O4)c(O)cc3o2)cc1OC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)=CCCC(C)CC(=O)O | undefined | smoky, fatty, floral, grassy, green | flavor_db |
CC1=CCC(C(C)C)=CC1 | bitter | lemon, gasoline, tropical, terpene, turpentine, herbal, woody, bitter, oily, lime | flavor_db |
CCCCCCCCOCC1OC(OC)C(O)C(O)C1O | sweet | sweet | flavor_db |
Cl.NCCCC(N)C(=O)NCCC(=O)O | undefined | Saltiness, Salty | chemtastes_db |
CNc1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N3CCOCC3)cc1O2 | sour | 2 < pKa < 7 | scifinder |
O=C(O)c1cccc(Cl)c1 | sour | 2 < pKa < 7 | scifinder |
CCc1cc(Cl)c(-c2cnc(Cl)nc2)cc1C1=C(O)C2CCC(C)(C1=O)C2=O | sour | 2 < pKa < 7 | scifinder |
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | undefined | astringent | phytocompounds_db |
O=C(O)C1CC(C(=O)O)SS1 | sour | 2 < pKa < 7 | scifinder |
C=CC(C)(C)c1c(C(O)C(N)C(=O)OCC)c2ccccc2n1COC | sour | 2 < pKa < 7 | scifinder |
O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)[O-])n2)c1.[Na+] | undefined | Non-sweetness, Non-sweet | chemtastes_db |
O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2 | bitter | bitter; sour; sweet; non-umami (negative evidence) | phytocompounds_db |
CCCCOCC1(O)OCC(O)C(O)C1O | sweet | sweet | flavor_db |
OCC1OC(OC2COC(O)(CO)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC(C)CC(NC(=O)C(C)N)C(=O)O | bitter | Bitterness, Bitter | chemtastes_db |
NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O | bitter | bitter | flavor_db |
C=CCc1cc2c(cc1OC)OCO2 | undefined | pepper, spice | flavor_db |
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
C=C1N(C)c2cc(C)c(C)cc2C1(C)C | sour | 2 < pKa < 7 | scifinder |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C(C#N)C#N)cc2)n1 | sour | 2 < pKa < 7 | scifinder |
FC(F)(F)COc1cc(-c2ccn(-c3ccncc3C3CC3)n2)ccc1I | sour | 2 < pKa < 7 | scifinder |
CCCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | sweet | sweet-like | flavor_db |
COc1ccc(-c2cc(=O)c3c(O)c(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)c(O)cc3o2)cc1 | sweet | sweet-like | flavor_db |
NOCC(O)C(O)C(O)C(O)CO | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(COCP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CCc1ccc(O)cc1 | undefined | smoke, castoreum, spice, alcohol, guaiacol, phenol, medicinal, phenolic | flavor_db |
COC(C)C1CC=C(C)CC1 | sweet | Sweetness, Sweet | chemtastes_db |
C=CC1CNC(=S)O1 | bitter | bitter | flavor_db |
COC1OC(C)C(O)C(OC2OC(CO)C(O)C2O)C1O | sweet | sweet | flavor_db |
COC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC7(C)CC(OC7=O)C6(C)CCC45C)C3(C)CO)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC(OCC(=O)O)C(O)C(=O)O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
Cc1ncccc1Oc1ccc(N)cc1 | sour | 2 < pKa < 7 | scifinder |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1O)C3 | sweet | sweet-like | flavor_db |