Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
CCC(C)C(N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
Cc1cscn1 | umami | vegetable, tomato, nutty, roasted meat, green | flavor_db |
O=C(O)CCC(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2 | sour | 2 < pKa < 7 | scifinder |
COC(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)CCc1ccccc1 | sweet | sweet | flavor_db |
CC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)CC3=O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)NP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(N)=O | sweet | sweet | flavor_db |
CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)C | sweet | sweet | flavor_db |
O=c1[nH]c2cc(-c3ccncc3)c(C(F)(F)F)nc2[nH]1 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP2(=O)O[B]O2)C(O)C1O | sweet | sweet-like | flavor_db |
CCOC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O | bitter | bitter | tas2r_agonists |
[B]=P([O-])(OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O)OP(=O)(O)O | sweet | sweet-like | flavor_db |
CCCCCC(O)CC(=O)OCC | undefined | floral, fruity, winey | flavor_db |
COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c2=O)cc1O.[OH-] | sweet | sweet-like | flavor_db |
C=CC(C)(CCC=C(C)C)OC=O | undefined | Multitaste, Bitter/Sweet | chemtastes_db |
OCC1OC(O)C(O)(O)C(O)(O)C1O | sweet | sweet-like | flavor_db |
OCC1OC(O)C(I)C(O)C1O | sweet | sweet | flavor_db |
CCCCC(S)CCOC(C)=O | undefined | sulfurous, fruity | flavor_db |
CC(S)C(C)S | umami | beefy, meaty | flavor_db |
CCC=CCC=CCC=CCC=CCC=CCCCOCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
CC12CC(c3ccoc3)OC13CC(OC3=O)C1C3CC(CC12)OC3=O | bitter | bitter | phytocompounds_db |
CC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
C[Se]c1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O | sweet | sweet-like | flavor_db |
CCN(CC)C(=NCl)c1ccccc1 | sour | 2 < pKa < 7 | scifinder |
Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2nc[n+]1O | sweet | sweet-like | flavor_db |
COC(=O)C1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)CO)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC1C(=CC(=O)OCCN(C)C)CCC2C1C(=O)CC1C(C)(C)C(OC(=O)CC(C)(C)O)CCC21C | bitter | bitter | phytocompounds_db |
CC(=O)OCCCc1ccccc1 | bitter | spicy, sweet, balsam, storax, cinnamon, bitter | flavor_db |
CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)Cc1ccccc1 | sweet | sweet | flavor_db |
COc1ccc2c(=O)c(OC3OC(C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1 | sweet | sweet-like | flavor_db |
O=c1c(-c2ccc(O)cc2)coc2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)c(O)ccc12 | sweet | sweet-like | flavor_db |
CCC=CCC=CCCO | sweet | honeydew, green, waxy, oily, sweet, melon, cucumber | flavor_db |
COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(=O)c3c(O)ccc(O)c3oc2c1 | sweet | sweet-like | flavor_db |
[O-][O+]=CC(O)C(O)C(O)C(O)CO | sweet | sweet-like | flavor_db |
Cc1cc(Cl)cc2c1NS(=O)S2 | sour | 2 < pKa < 7 | scifinder |
COc1cc(O)c2c(=O)c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1 | sweet | sweet-like | flavor_db |
OCC1OC(OC2(CO[Sn+2]O[Sn+3])OC(CO)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=O)OC(C)=O | bitter | bitter | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCCN)NC=O | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OCC(O)COP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1N | sour | 2 < pKa < 7 | scifinder |
O=CC(O)C(O)C(O)C(O)C(=O)[O-].O=CC(O)C(O)C(O)C(O)C(=O)[O-].[Mg+2] | sweet | sweet | flavor_db |
CCCC(=O)OCc1ccccc1 | undefined | peach, butter, berry, jasmine, apricot, jasmin, fresh, logenberry, plum, fruity, pear, cheese | flavor_db |
[BH3-][P+]([O-])(OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)OP(=O)(O)C[P+]([O-])(O)O | sweet | sweet-like | flavor_db |
CC(C)CS | undefined | mustard, vegetable, cooked | flavor_db |
CC1=C(C)C(=O)NS(=O)(=O)O1 | sweet | Sweetness, Sweet | chemtastes_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.[Fe+3] | sweet | sweet-like | flavor_db |
COc1cc(CC(F)(F)C(F)(F)F)cc(-c2ccn(-c3c(C)cncc3C)n2)c1 | sour | 2 < pKa < 7 | scifinder |
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | sweet | bitter; astringent; sweet | phytocompounds_db |
NC1CCCCC1.NS(=O)(=O)O | sweet | sweet | flavor_db |
OCC1(O)OC[C](O)C(O)C1O | sweet | sweet-like | flavor_db |
NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
NCC(=O)CCC(=O)O | sour | 2 < pKa < 7 | scifinder |
O=CC(O)C(O)C(O)C(O)CO.[Zn] | sweet | sweet-like | flavor_db |
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc2c(c1O)CC(O)C(c1ccc(O)c(O)c1)O2 | bitter | bitter | tas2r_agonists |
O=C(O)C1CCCN1C(=O)C(F)(F)F | sour | 2 < pKa < 7 | scifinder |
NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CCCCOC(=O)CCCC | sweet | apple, pineapple, sweet, fruity, tropical, raspberry, green | flavor_db |
CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)OCCCC)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
OCC1OC(OC2(CCl)OC(CO)C(O)C2O)C(Cl)C(O)C1O | undefined | Non-sweetness, Non-sweet | chemtastes_db |
C=C(C=O)C1CCC(C)C1C=O | undefined | bitter (insufficient evidence) | phytocompounds_db |
CC(N)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
O=C1CC(c2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21 | sweet | sweet-like | flavor_db |
OCC1OC(OC2C(O)COC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC=C(C)CC=NO | undefined | Multitaste, Sweet/Bitter | chemtastes_db |
CC(=O)C1=NCCS1 | undefined | roast, taco, potato, toasted, bread, nutty, popcorn, corn, chip | flavor_db |
C=CCNCC(=O)NC(Cc1ccccc1)C(=O)OC | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)N.Cl | sweet | sweet-like | flavor_db |
C(=Nc1ccccc1)c1ccccc1 | sour | 2 < pKa < 7 | scifinder |
CC(=O)OC1CC(C)(C(=O)C2COC(=O)C2)C2CC(=O)OC3CC4C(C)CC(O)C(=O)C4(C)C1C32C | bitter | bitter | phytocompounds_db |
CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O | sweet | sweet | flavor_db |
COc1ccc(C2Cc3cc(O)cc(O)c3C(=O)O2)cc1O | sweet | sweet-like | flavor_db |
CC(=O)OCC(CO)NC(=O)C(N)CC(=O)O | sweet | Sweetness, Sweet | chemtastes_db |
O=C1NCC(=O)N2CCCC12 | bitter | Bitterness, Bitter | chemtastes_db |
CC1CCC2(C(=O)O)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)C2C1C | sweet | sweet-like | flavor_db |
CCOC(=O)C1OC1c1ccccc1 | sweet | caramel, berry, strawberry, floral, sweet, tropical | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CC(C)=O | sweet | sweet | flavor_db |
CP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | sweet | sweet-like | flavor_db |
NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3CC(C)C(O)C(O)C3O)cc2O)cc1O | sweet | sweet-like | flavor_db |
NC(N)=NCCCC(NC(=O)C1CCCN1)C(=O)O | bitter | bitter | flavor_db |
CC(O)COC(CO)CC(O)C1(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O | sweet | sweet | flavor_db |
CC=CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(OC)c4)oc3c2)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CNCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet-like | flavor_db |
CC(C)=CCc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2CO)cc(O)c1O | sweet | sweet-like | flavor_db |
OCCOCC1OC(OCCO)C(OCCO)C(OCCO)C1OCCO | sweet | sweet | flavor_db |
O=c1[nH]sc2ccccc12 | sweet | sweet | flavor_db |
CNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(N)C1O | sweet | sweet-like | flavor_db |
NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
COc1ccc(CC(C)=O)cc1 | sweet | anisic, sweet, fruity, balsam, spicy | flavor_db |
COC1C([O-])OC(C)C(O)C1O | sweet | sweet | flavor_db |
CC(C)CC1NC(=O)C(Cc2ccccc2)NC1=O | bitter | Bitterness, Bitter | chemtastes_db |
Nc1nc(=O)n(-c2cccc(C=O)c2)cc1F | sour | 2 < pKa < 7 | scifinder |
COC1OC(C)C(OS(=O)(=O)O)C(O)C1OC1OC(C)C(O)C(O)C1O | sweet | sweet | flavor_db |