Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
COCOC(CO)C1CC(C)OC(C)(C)O1 | sweet | sweet | flavor_db |
CC(C(=O)O)C(N)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet-like | flavor_db |
COC1C(O)OC2COC1C2OC1OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC1=CC2=CC(=O)CCC2CC1 | undefined | coconut, toasted, tonka | flavor_db |
CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
CC1OC(OC2C(OC3C(OC4CCC5(C)C(C4)C(C)(CO)CC4(C)C5CC=C5C6CC(C)(C)C(O)CC6(C)CCC54C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
O=c1c2ccccc2[se]n1S(=O)(=O)c1ccccc1 | sweet | sweet | flavor_db |
CCC(C)C(NC(=O)C(CC(=O)O)NC(C)=O)C(=O)NC(Cc1ccccc1)C(N)=O | sweet | sweet | flavor_db |
c1ccc(CCCC2CCCO2)cc1 | sweet | sweet, fruity, green | flavor_db |
COC(O)C(O)C(O)C(CCO)OC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(=O)OC1OCC23C(CCC(C)(C)C12)OC(=O)C12CC(CC(=O)C13)C(C)C2=O | bitter | Bitterness, Bitter | chemtastes_db |
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | bitter | bitter | flavor_db |
CCOC(=O)C=C(CC(=O)O)C(=O)O | sweet | sweet, wine, fruity | flavor_db |
O=C(C=Cc1ccccc1)OCc1ccccc1 | sweet | peach, chocolate, pineapple, apricot, floral, sweet, fruity, balsam, cherry | flavor_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C3 | sweet | sweet-like | flavor_db |
NC(CC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O | sweet | sweet | flavor_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(OC6OC(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)CC1O)C3 | sweet | sweet-like | flavor_db |
CCOC1OC(CO)C(O)C(O)C1O.[Ac].[Ac].[Ac].[Ac] | sweet | sweet-like | flavor_db |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | undefined | bitter (insufficient evidence) | phytocompounds_db |
Nc1ncnc2c1ncn2C1OC(C[Se]P(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
O=CC(OCl)C(O)C(O)C(O)CO | sweet | sweet | flavor_db |
CC(C)(C)COc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(=O)N1c2ccccc2C(=O)C1N1CCC(c2ccccc2)CC1 | sour | 2 < pKa < 7 | scifinder |
CCc1nccs1 | undefined | nutty, green | flavor_db |
CC(=O)CCc1ccc(C)cc1 | sweet | very sweet, gardenia, floral, plum, fruity, raspberry | flavor_db |
OCC(O)COC1OC(CO)C(OC2(CO)OC(CO)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
CN(C)CCC=C1c2ccccc2COc2ccccc21 | bitter | bitter | flavor_db |
CP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)CC1O | sweet | sweet-like | flavor_db |
CC1OC(OC(C(O)CO)C(O)C(O)CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=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)cc(O)c12 | sweet | sweet-like | flavor_db |
OC(O)C1OC(O)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)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.O=C(O)C(O)C(O)C(O)C(O)CO | sweet | sweet-like | flavor_db |
COc1cc(O)c2c(=O)c(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(OC)c(OC)c3)oc2c1 | sweet | sweet-like | flavor_db |
CCOP(=O)(S)C1CCCCC1 | sour | 2 < pKa < 7 | scifinder |
COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1OC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
O=S(=O)([O-])N(c1cccc2ccccc12)S(=O)(=O)[O-].[Na+].[Na+] | bitter | Bitterness, Bitter | chemtastes_db |
O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC1(C)CC(OC2OC(CO)C(O)C(O)C2O)C2(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 | sweet | sweet-like | flavor_db |
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1OC1OC(C)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COCC1(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(OC)C1OC | sweet | sweet-like | flavor_db |
CC(C)CC(N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.N.N.N.N | sweet | sweet-like | flavor_db |
NC(Cc1ccccc1)C(=O)O | sour | 2 < pKa < 7 | scifinder |
Cc1nc(N)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O)c2n1 | sweet | sweet-like | flavor_db |
OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl | sweet | sweet | flavor_db |
CC(C)CC(CN)CC(=O)O | sour | 2 < pKa < 7 | scifinder |
O=C1CN2CCOB(OCC2)O1 | sour | 2 < pKa < 7 | scifinder |
COCON1C(=O)C(c2cc(C)ccc2C)=C(OC(=O)C2CC2)C12CCN(OC)CC2 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1nc(NCCOP(=O)(O)O)n2C1OC(CO)C(O)C1O | sweet | sweet-like | flavor_db |
COC(=O)COC(OC1C(O)C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(C(=O)OC)C1O)C(OC)C(=O)OC | sweet | sweet-like | flavor_db |
COCC1OC(OC2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC | undefined | odorless | flavor_db |
COc1cc2ccc(=O)oc2c(O)c1OC | undefined | bitter (insufficient evidence) | phytocompounds_db |
CC(C)(C)NC(=O)Nc1ccc(OCC#N)cc1 | sweet | sweet-like | flavor_db |
COC1OC2C(OC)OC(CO)C(O)C2O1 | sweet | sweet | flavor_db |
O=C(c1ccccc1)c1ccccc1 | undefined | peach, powdery, apricot, rose, balsam, geranium, metallic | flavor_db |
O=C(CCc1ccc(O)c(O)c1)NCCCCN(CCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 | bitter | Bitterness, Bitter | chemtastes_db |
CCCOc1ccc([N+]#N)cc1[N+](=O)[O-] | sweet | sweet-like | flavor_db |
COc1cc(OC)c(OC)cc1C=O | bitter | Bitterness, Bitter | chemtastes_db |
OCC1OC(OC2(O)OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CC1C(=O)OC2C1CCC1(C)C(=O)C=CC(C)(O)C21 | bitter | bitter | phytocompounds_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C1O | sweet | sweet-like | flavor_db |
ON=CC1CCCCC1 | bitter | Bitterness, Bitter | chemtastes_db |
OCC1OC(OC2C(O)C(CO)OC(O)(F)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC(C2O)C1O)c1cc(O)c(O)c(O)c1 | undefined | astringent | phytocompounds_db |
Nc1nc(P(=O)(O)O)nc2c1ncn2C1(P(=O)(O)O)OC(CO)C(O)C1O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)N=S)C(O)C1O | sweet | sweet-like | flavor_db |
CCC(C)CN | undefined | fishy | flavor_db |
CCCCC=CCCC=O | undefined | fruity | flavor_db |
CC(=O)SC1=C(C)OCC1 | undefined | sulfury | flavor_db |
CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC(C)=NOC1=NS(=O)(=O)c2ccccc21 | sweet | sweet | flavor_db |
[N-]=[N+]=NC1C(O)C(COP(=O)(O)O)OC1n1cnc2c(N)ncnc21 | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])O)C(OP(=O)([O-])O)C1O.[Na+].[Na+] | sweet | sweet-like | flavor_db |
C=CC(C)(C)C(O)C=C(C)C | undefined | herbal, herb | flavor_db |
CCOC(CN(S(=O)(=O)[O-])S(=O)(=O)[O-])OCC.[Na+].[Na+] | bitter | Bitterness, Bitter | chemtastes_db |
O=C(c1ccccc1)c1cnccc1Cl | sour | 2 < pKa < 7 | scifinder |
CC(C)(c1c(Cl)c(Cl)c(O)c(Cl)c1Cl)c1c(Cl)c(Cl)c(O)c(Cl)c1Cl | undefined | oily, butter, fatty | flavor_db |
COC1COC(OC2C(C)OC(OC)C(O)C2OC)C(O)C1O | sweet | sweet-like | flavor_db |
O=C1c2ccccc2C(=O)N1O | sour | 2 < pKa < 7 | scifinder |
O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.[Fe+2].[OH3+].[OH3+].[OH3+].[OH3+] | sweet | sweet-like | flavor_db |
CCCCCCCNC(=O)C(N)CC(=O)O | sweet | Sweetness, Sweet | chemtastes_db |
NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC(N)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(C(=O)O)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 | sweet | bitter; sweet; | phytocompounds_db |
CCCCCOCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O | sweet | sweet-like | flavor_db |
C=CC(C)(CCC=C(C)C)OC=O | bitter | coriander, citrus, rose, green, bergamot, herbal, bitter, fruity | flavor_db |
CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O | sweet | sweet | flavor_db |
CC(CS)C(=O)N1CCCC1(C(=O)O)C(=O)C(C)NC(=O)C1CCCCC1.CC(CS)C(=O)N1CCCC1(C(=O)O)C(=O)C(C)NC(=O)C1CCCCC1.[Ca] | bitter | bitter | flavor_db |
CCCC(=O)OC | sweet | apple, pineapple, ether, banana, fruit, sweet, fruity | flavor_db |
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(COC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)C(O)C(O)C5O)CCC34C)C2(C)C)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CNc1nc(C)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
C=CCOc1ccc(NC(=O)N(C)C)cc1 | sweet | sweet-like | flavor_db |
COc1ccc(OC(C)C(=O)O)cc1 | undefined | bland | flavor_db |
CCC=CCCC=CCO | undefined | vegetable, green, cucumber | flavor_db |
CC(N)Cc1ccccc1.CC(N)Cc1ccccc1.O=S(=O)(O)O | bitter | bitter | flavor_db |
CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
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 | sweet | sweet-like | flavor_db |