Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
COC1C(C)OC(O)C(O)C1O | sweet | sweet | flavor_db |
[K+].[O-][Cl+2]([O-])OCC1(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O | sweet | sweet | flavor_db |
Nc1cccc(C(=O)O)c1 | sour | 2 < pKa < 7 | scifinder |
C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O | bitter | bitter | flavor_db |
Nc1cccc(-c2cccc(C(=O)O)c2)c1 | sour | 2 < pKa < 7 | scifinder |
COC1=C(C)OC(C)C1=O | sweet | caramel, moldy, potato, grape, sweet, fruity, maple, mildew, mossy, mushroom | flavor_db |
OCC(O)C(CO)OO | sweet | sweet-like | flavor_db |
O=CC(OS(=O)(=O)[O-])C(O)C(O)C(O)COS(=O)(=O)[O-] | sweet | sweet | flavor_db |
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 | sour | 2 < pKa < 7 | scifinder |
C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C | bitter | bitter | phytocompounds_db |
CC1OC(OC2CC(O)C(OC3OC(CO)C(O)C(O)C3O)C(CO)O2)C(O)C(O)C1O | sweet | sweet | flavor_db |
CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
Nc1ncnc2c1nc(Br)n2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)C(O)C1O.[Na+] | sweet | sweet-like | flavor_db |
O=C(O)CNC(=Nc1cc(Cl)cc(Cl)c1)NCc1ccccc1 | sweet | Sweetness, Sweet | chemtastes_db |
Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OP(=O)(O)OC2C1O | sweet | sweet-like | flavor_db |
Cc1cc(C(C)C)[nH]n1 | sour | 2 < pKa < 7 | scifinder |
C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1 | undefined | bitter (insufficient evidence) | phytocompounds_db |
O=C(CO)C(O)C(O)C(O)CO.[F-].[Sn+4] | sweet | sweet | flavor_db |
CC(N)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(=O)O)CCC6(C)CCC45C)C3(C)C)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
Nc1nc(F)nc2c1ncn2C1OC(COP(=O)([O-])[O-])C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)(C)CNS(=O)(=O)[O-].[Na+] | sweet | Sweetness, Sweet | chemtastes_db |
COC1OC(C(O)C(O)CO)C(O)C1O | sweet | sweet | flavor_db |
O[CH-]C(O)C(O)C(O)C(O)CO.[Ti] | sweet | sweet-like | flavor_db |
CCOc1ccc2nc(NS(=O)(=O)[O-])sc2c1.[Na+] | undefined | Non-sweetness, Non-sweet | chemtastes_db |
Nc1ncnc2c1ncn2C1CC(OP(N)O)C(CO)O1 | sweet | sweet-like | flavor_db |
CC1OC(OC2C(CO)OC(OC3C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O.O=P(O)(O)OP(=O)(O)O | sweet | sweet-like | flavor_db |
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl | bitter | bitter | flavor_db |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)O | sweet | sweet | flavor_db |
O=c1ccc2ccccc2o1 | undefined | Multitaste, Bitter; Sweet | chemtastes_db |
COc1cc(C=O)ccc1O | sweet | vanilla, chocolate, sweet, creamy | flavor_db |
Nc1cc2[nH]c(=O)[nH]c2cc1F | sour | 2 < pKa < 7 | scifinder |
CC(C)CC(NC(=O)C(CO)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=[N+]([O-])c1ccc(Cl)c(NS(=O)(=O)[O-])c1.[Na+] | undefined | Miscellaneous, Non-sweet/Sweet | chemtastes_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.N.O | sweet | sweet-like | flavor_db |
CCOC(=O)C(C)C(C)S | undefined | fruity | flavor_db |
CC(=O)NC1C(O)C=C(C(=O)O)OC1C(O)C(O)CN | sour | 2 < pKa < 7 | scifinder |
COC(=O)CC(Cc1ccccc1)NC(=O)C(N)CC(=O)O | sweet | sweet-like | flavor_db |
CS(=O)(=O)O | sour | 2 < pKa < 7 | scifinder |
CCCCc1nc(N)c2ncn(C3OC4COP(=O)(O)OC4C3O)c2n1 | sweet | sweet-like | flavor_db |
NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O | sweet | sweet | flavor_db |
C=C(C)COC(=O)CCC | undefined | ether, powerful, fruity | flavor_db |
NC(CC(=O)O)C(=O)O | sour | 2 < pKa < 7 | scifinder |
CC(=O)CCC1=C(C)C=CCC1(C)C | undefined | floral | flavor_db |
CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 | bitter | bitter | phytocompounds_db |
OCC1(O)OCC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O | sweet | sweet | flavor_db |
O=c1cc(-c2ccc3ccccc3c2)[nH]c2ccccc12 | sour | 2 < pKa < 7 | scifinder |
CC1(C)OC2CC(=O)OC2(C)C1Cc1cc2c(o1)CCC13CC21C(O)OC3c1ccoc1 | bitter | bitter | phytocompounds_db |
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)cc3o2)ccc1O | sweet | sweet-like | flavor_db |
CCCCCC(=O)NC(Cc1ccccc1)C(=O)OC | sweet | sweet | flavor_db |
CC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
CCC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O | sweet | sweet | flavor_db |
NC(CC(=O)OC1CCCCC1)C(=O)OCC1c2ccccc2-c2ccccc21 | sour | 2 < pKa < 7 | scifinder |
CN(C)c1cc(N(C)C)c(O)c(N(C)C)c1 | sour | 2 < pKa < 7 | scifinder |
CC(NC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
O=CC(O)C(O)C(O)C(O)CO.S | sweet | sweet-like | flavor_db |
COC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet-like | flavor_db |
COc1cc(-c2coc3c(C4OC(CO)C(O)C(O)C4O)c(O)ccc3c2=O)ccc1OC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)C(O)C3O)C(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C2O)c1 | sweet | sweet-like | flavor_db |
COC(=O)C(Cc1ccccc1)N(C(=O)CCl)C(=O)C(N)CC(=O)O | sweet | sweet | flavor_db |
OCC1OC(OC2C(O)C(CO)OC(OC3C(CO)OCC(O)C3O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC(C)C1(C2CC(C3C(=O)CC4C5=CCC6CC(OC7OC(CO)C(O)C(O)C7O)CCC6(C)C5=CCC43C)C(=O)O2)OC1C | bitter | bitter | phytocompounds_db |
CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CO)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C | sweet | sweet | flavor_db |
[B-]P(=O)(OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O)OP(=O)(O)OP(=O)(O)O | sweet | sweet-like | flavor_db |
OC1CCN2Cc3ccccc3N=C12 | bitter | bitter | phytocompounds_db |
COc1cc(OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)ccc1O | bitter | Bitterness, Bitter | chemtastes_db |
COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)c(O)cc3o2)ccc1O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1CC(O)C(CO[P+](O)(O)[S-])O1 | sweet | sweet-like | flavor_db |
N.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(N)(=O)O)C(O)C1O | sweet | sweet-like | flavor_db |
COC(=O)C1N=C(C(NC(=O)OC(C)(C)C)C(C)C)OC1C | sour | 2 < pKa < 7 | scifinder |
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O.O | sweet | sweet-like | flavor_db |
COC(=O)C(NC(=O)C(CC(=O)O)NC(=S)Nc1ccc(C#N)cc1)C(=O)OC1C2(C)CCC(C2)C1(C)C | bitter | Bitterness, Bitter | chemtastes_db |
CC1(O)CCC(C(C)(C)O)CC1 | bitter | bitter | flavor_db |
OCC1OC(OC2(COCC3CO3)OC(CO)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
[B-][P+]([O-])(OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)OP(=O)(O)C[P+]([O-])(O)O | sweet | sweet-like | flavor_db |
CC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | sour | 2 < pKa < 7 | scifinder |
COCCC1CC=C(C=NO)CC1 | undefined | Tastelessness, Tasteless | chemtastes_db |
F.OCC1OC(O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
C(=Nc1ccc(N=Cc2ccccc2)cc1)c1ccccc1 | sour | 2 < pKa < 7 | scifinder |
CC1=CC(OC2OC(CO)C(O)C(O)C2O)C(O)C2(C)C1CC1OC(=O)C(O)C3C(C)C(O)C4(O)OCC13C42 | bitter | bitter | phytocompounds_db |
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)C3 | sweet | sweet-like | 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)(CO)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
O=C(O)c1ccc(O)cc1 | undefined | nutty, phenolic | flavor_db |
N#Cc1ccc(NC(=O)NCCC(=O)O)cc1 | sweet | Sweetness, Sweet | chemtastes_db |
CC(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
OCC(O)C1O[Sb]OC1C(O)CO | sweet | sweet | flavor_db |
CCCOC(=O)CC(C)C | undefined | Multitaste, Bitter/Sweet | chemtastes_db |
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(O)CC(O)CO | sweet | sweet | flavor_db |
Cc1ccc(S(=O)(=O)NC(C)C(=O)NCC(=O)NN)cc1 | sour | 2 < pKa < 7 | scifinder |
O=C(O)Cc1cccc2ccccc12 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)NP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
OCC(O)C(O)C1OC(CO)(CO)OC1CO | sweet | sweet | flavor_db |
CC(C)c1ccc(CO)cc1 | undefined | spicy, herb, herbal, leather, caraway, strong, wood, cumin | flavor_db |
CNCCCN.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
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 |
CC(=O)OC1CC(C)(C=O)CC2C3=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)C5CCC4(C)C3(C)CCC12C | sweet | sweet-like | flavor_db |