Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
OCC1OC(OCl)C(O)C(O)C1O | sweet | sweet | flavor_db |
CSc1ccc(C2CSc3cc(O)ccc3O2)cc1O | undefined | Tastelessness, Tasteless | chemtastes_db |
CC(NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC1(O)OCC(O)C(O)C1(O)O | sweet | sweet-like | flavor_db |
CCC(=O)OCCC(C)C | bitter | tomato, ripe, sweet, fruity, tropical, fruit, pineapple, bitter, banana | flavor_db |
CCO.Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O | sweet | sweet-like | flavor_db |
Cc1cc(CNC(=O)c2cc(C(=O)O)n3nc(N)nc3n2)ccc1F | sour | 2 < pKa < 7 | scifinder |
CCCC(=O)OC1C(O)C(COC2OC(C)C(O)C(O)C2O)OC(Oc2cc(O)c3c(c2)OC(c2ccc(OC)c(O)c2)CC3=O)C1O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(CO[PH+](O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
CC1OC2OC(C)(C)OC2C(O)C1O.[Ac].[Ac] | sweet | sweet | flavor_db |
OCC1OC(OCCOC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)O | sweet | sweet | flavor_db |
CC(CCC(=O)C(C)C1C(=O)CC2C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC21C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
Cn1c(C#N)ccc1-c1ccc(N)cc1 | sour | 2 < pKa < 7 | scifinder |
CSc1ccc(I)c(-c2ccn(-c3ccncc3SC)n2)c1 | sour | 2 < pKa < 7 | scifinder |
CCCC1CC(=O)C=C(C)C1 | undefined | green, cumin, fresh, celery | flavor_db |
COC1OC(CO)C(O)C(F)C1OC1OC(C)C(O)C(O)C1O | sweet | sweet | flavor_db |
OCC1OC(O)(OC2OCC(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COC1OC(CCl)C(O)C(O)C1O | undefined | Tastelessness, Tasteless | chemtastes_db |
CC1(C)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 |
CCCCCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1(C)O | bitter | bitter | phytocompounds_db |
COS(=O)(=O)NC1CCCCC1C | bitter | Bitterness, Bitter | chemtastes_db |
CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(O)C(=O)Nc1nc2c(ncn2C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1 | umami | Umaminess, Umami | chemtastes_db |
CC(C)(C)OC(=O)N1CCOC(CC(=O)O)C1 | sour | 2 < pKa < 7 | scifinder |
COc1cc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)ccc1O | sweet | sweet-like | flavor_db |
CCC(C)N=C=S | undefined | green | flavor_db |
C=C(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O | sour | 2 < pKa < 7 | scifinder |
CC1NC(=O)C2CCCN2C1=O | bitter | Bitterness, Bitter | chemtastes_db |
O=CC(O)(O)C(O)(O)C(O)C(O)CO | sweet | sweet-like | flavor_db |
CC(=O)OCC(CO)OC1OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
OCC1OC(CO)(OC2OC(CO[Sn]O[Sn])C(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
CCCCCCCCC1OCC(C)O1 | undefined | fruity | flavor_db |
CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
CCC(C(=O)NC(Cc1ccccc1)C(=O)N(C)C)C(C)C(=O)OC | sweet | sweet | flavor_db |
CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O | undefined | bitter (insufficient evidence); astringent (insufficient evidence) | phytocompounds_db |
COC(=O)C(Cc1ccccc1)N(C(=O)C(N)CC(=O)O)C1CC1C(C)(C)C | sweet | sweet-like | flavor_db |
COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | sweet | sweet-like | flavor_db |
O=C(O)Cc1cc(Br)ccc1[N+](=O)[O-] | sour | 2 < pKa < 7 | scifinder |
CCC(C)C(=O)OC1C(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7=O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C | sweet | sweet-like | flavor_db |
O.O=C1NS(=O)(=O)c2ccccc21.[Na] | sweet | sweet-like | flavor_db |
CC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC=Cc1ccc(OC(C)=O)c(OC)c1 | undefined | clove, spicy | flavor_db |
CC(C)c1ccc(O)cc1 | undefined | woody, medicinal, spicy, warm | flavor_db |
COc1cncc(C)n1 | undefined | hazelnut, almond, roasted, peanut | flavor_db |
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(COC4OC(CO)C(O)C4O)C(O)C(O)C3O)cc(O)c12 | sweet | sweet-like | flavor_db |
CCCOC1OC(CO)C(O)C(OC)C1O | sweet | sweet-like | flavor_db |
Cc1ncccc1-c1ccsc1 | sour | 2 < pKa < 7 | scifinder |
CCC=CCCOC(C)=O | undefined | sharp, banana, fruity, pear, green | flavor_db |
COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O | sweet | sweet | flavor_db |
CC(C)c1nc(N)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O)c2n1 | sweet | sweet-like | flavor_db |
O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21 | sour | 2 < pKa < 7 | scifinder |
CCCCCCCCC(=O)O | sour | 2 < pKa < 7 | scifinder |
FC(F)(F)c1cn2ccsc2n1 | sour | 2 < pKa < 7 | scifinder |
COC(=O)C(Cc1ccccc1)NC(=O)CN1CCCC=CCCCN(C(C)=O)CC1=O | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O[P+]([O-])([O-])N[P+]([O-])([O-])OP(=O)([O-])[O-] | sweet | sweet-like | flavor_db |
CCOC1CC(OCC)C(O)C(C)O1 | sweet | sweet-like | flavor_db |
CCCCCCCCNS(=O)(=O)[O-].[Na+] | undefined | Non-sweetness, Non-sweet | chemtastes_db |
CC(S)c1ccccc1 | umami | floral, sulfurous, tropical, meaty | flavor_db |
CC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C | sweet | sweet | flavor_db |
[O-]C1OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
CCC(C)(C)CCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC | sweet | sweet | flavor_db |
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1O | sweet | sweet-like | flavor_db |
CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | bitter | Bitterness, Bitter | chemtastes_db |
CC(O)CCCCOC1OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC(C)c1nc2c([nH]1)C(=O)N1CCN=C1N2Cc1ccccc1Cl | sour | 2 < pKa < 7 | scifinder |
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1 | sweet | sweet-like | flavor_db |
CCCOC(=O)C(C)S | umami | meat, roasted, cooked | flavor_db |
Cn1c([N+](=O)[O-])cnc1-n1cnc(-c2ccccc2)c1 | sour | 2 < pKa < 7 | scifinder |
O=C1C(O)=C([O-])OC1C(O)CO.O=C1C(O)=C([O-])OC1C(O)CO.[Ca+2] | undefined | odorless | flavor_db |
CC(C)(C)CC(CC(C)(C)C)C(=O)O | sour | 2 < pKa < 7 | scifinder |
OCC1OC(O)C2OCCOCCOC3C(O)C(CO)OC(O)C3OCCOCCOC2C1O | sweet | sweet | flavor_db |
CCC=CCCOC(=O)c1ccccc1 | undefined | fresh, floral, fatty, balsam, leaf, orchid, green | flavor_db |
OCC1(O)OCC(OC2(CO)OCC(O)C(O)C2O)C(O)C1O | sweet | sweet | flavor_db |
CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CCc1ccccc1 | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(OS(=O)(=O)O)C1O | sweet | sweet-like | flavor_db |
CN(C(=O)C(N)CC(=O)O)C(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
NCc1noc(C2CC2)n1 | sour | 2 < pKa < 7 | scifinder |
CC(C)=CC(=O)O | undefined | alcohol, dairy, phenolic, green | flavor_db |
CC=CC(=O)OC12C=CC(=O)C3Oc4c(OC)ccc5c4C31CCN(C)C2C5 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)O)O1 | sweet | sweet-like | flavor_db |
CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC1OC2OC(C)C(O)C(O)C2O1 | sweet | sweet | flavor_db |
N.Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)c1ccccc1NS(=O)(=O)[O-].[Na+] | sweet | Sweetness, Sweet | chemtastes_db |
COC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C | sweet | sweet-like | flavor_db |
CCC(=Nc1ccccc1C)c1ccccc1 | sour | 2 < pKa < 7 | scifinder |
C1CC2COC(C1)O2.OCC1OC(O)C(O)C(O)C1O | sweet | sweet | flavor_db |
NC(CC(=O)O)C(=O)N(C=O)C(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
COc1ccc(CNC(=O)C(=O)NCCc2ccccn2)c(OC)c1 | umami | savory, meaty | flavor_db |
NOC(C(O)C=O)C(O)C(O)CO | sweet | sweet | flavor_db |
CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
COc1ccc(-c2cc(=O)c3c(O)c(O)c(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1 | sweet | sweet-like | flavor_db |
NCCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])[O-])C(O)C1O.[Mg+2] | sweet | sweet-like | flavor_db |