Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
O=C1NS(=O)(=O)c2ccccc21.[Na+].[Na+] | sweet | sweet | flavor_db |
O.OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O.[Al] | sweet | sweet-like | flavor_db |
CCc1cc(C)c(-c2ccc(Cl)nc2Cl)cc1C1=C(O)C(C)(C)SC(C)C1=O | sour | 2 < pKa < 7 | scifinder |
NCCCCCCOP(N)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | sweet | sweet-like | flavor_db |
O=C(O)COCCCCc1ccc(CCCc2ccccc2)s1 | sour | 2 < pKa < 7 | scifinder |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(C)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1O)C3 | sweet | sweet-like | flavor_db |
C[As](C)[Se]CC1OC(O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CN1CC(=O)C=C2c3cccc4c3C(CN4)CC21 | sour | 2 < pKa < 7 | scifinder |
CCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)OCC | sweet | sweet-like | flavor_db |
CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
SCCCCCCCCCS | umami | sulfur, savory, meaty | flavor_db |
CC1OC(OC2C(Oc3cc(O)c(C(=O)CCc4ccccc4O)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O | undefined | Tastelessness, Non-sweet; Tasteless | chemtastes_db |
COc1c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)cc(O)c2c1=O | sweet | sweet-like | flavor_db |
CC1(C)CCC2(C(=O)OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
NCCCCCCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CCCC(=O)C(CC)Sc1ccoc1C | umami | roasted, meaty | flavor_db |
CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O | sour | 2 < pKa < 7 | scifinder |
CCOC1(O)C(C)C(OC(=O)c2cc(OC)c(O)c(OC)c2)C(O)C1OCC1OC(O)C(O)C(O)C1O | bitter | bitter | phytocompounds_db |
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OCCOCCOCCOCCO)O1 | sweet | sweet-like | flavor_db |
CC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3.[Ca+2] | sweet | sweet | flavor_db |
OCC1OC(OC2(C(O)Cl)OC(CO)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CCC1OC(Oc2c(-c3ccc(O)c(OC)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC | sweet | sweet | flavor_db |
c1nnc[nH]1 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OS(=O)(=O)[O-])C(O)C1O | sweet | sweet-like | flavor_db |
O=CC(O)C(O)C(O)C(O)(CO)CO | sweet | sweet | flavor_db |
COC(C)(C)P(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)CC1O | sweet | sweet-like | flavor_db |
CC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
COC(=O)CC(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC(C)(C)C | sweet | sweet-like | flavor_db |
N#Cc1ccc(NC(=O)NC(CC(=O)O)c2cnc3ccccc3c2)cc1 | sweet | Sweetness, Sweet | chemtastes_db |
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1.[Na+].[Na+].[Na+] | sweet | sweet-like | flavor_db |
COCC(O)C1OC(OC)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
[O-]C1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1F | sweet | sweet | flavor_db |
OC1COC(O)(C(O)O)C(O)C1O | sweet | sweet | flavor_db |
CCCCCC1CCOC(C)O1 | undefined | ethereal, green | flavor_db |
Cn1c(=O)c2[nH]cnc2n(C)c1=O | sour | 2 < pKa < 7 | scifinder |
CC(S)C(=O)O | umami | sulfurous, roasted, meaty | flavor_db |
O=CC(O)C(O)C(O)C(O)COCl | sweet | sweet | flavor_db |
O=[N+]([O-])c1ccc(O)c2cccnc12 | sour | 2 < pKa < 7 | scifinder |
OCCOC(OC1C(CO)OC(O)C(O)C1O)C(O)CO | sweet | sweet | flavor_db |
CC(C)(C)CC(C)(C)NS(=O)(=O)[O-].[Na+] | undefined | Non-sweetness, Non-sweet | chemtastes_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C1CCCCN1 | sweet | sweet-like | flavor_db |
COc1ccc(S(=O)(=O)C2(C(=O)O)CCCCC2)cc1 | undefined | Non-sweetness, Non-sweet | chemtastes_db |
NC(CO)C(=O)O | sour | 2 < pKa < 7 | scifinder |
Cc1ccc(-c2ccc(Cl)s2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O | sour | 2 < pKa < 7 | scifinder |
COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O | sweet | sweet | flavor_db |
CC(=O)OCC1OC(Oc2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | sweet | sweet-like | flavor_db |
COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1 | sour | 2 < pKa < 7 | scifinder |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | bitter | bitter | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC(C)(C)C.[K] | sweet | sweet-like | flavor_db |
CCC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)O | sour | 2 < pKa < 7 | scifinder |
CC(=CCCC(C)=CCOC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)CCC=C(C)COC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O | sweet | Sweetness, Sweet | chemtastes_db |
OCC1(O)OCC(O)C(OC2OCC(O)C(O)C2O)C1O | sweet | sweet-like | flavor_db |
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C | bitter | bitter | phytocompounds_db |
COC(=O)C(C)NC(=O)C(C)NC(=O)Cc1ccccc1 | sweet | sweet | flavor_db |
CC(C)CC(NC(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
NCCCOCCOCCOCCOCCOCCCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)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 |
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | sour | 2 < pKa < 7 | scifinder |
c1cc(-c2ccncc2)nc(-c2ccncc2)c1 | sour | 2 < pKa < 7 | scifinder |
COC(=O)C1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(=O)OC)CCC6(C)CCC45C)C3(C)C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | sweet | sweet-like | flavor_db |
COC(=O)C(Cc1cccc(CC(NC(C)=O)C(=O)O)c1)NC(=O)CCCN | sweet | sweet | flavor_db |
CC(CCCCCCC(=O)O)C(C)CCC(C)C(C)CCCCCCC(=O)O | sour | 2 < pKa < 7 | scifinder |
CC(C)=CCCC(C)C1(O)CC=C(C)CC1 | sweet | lemon, citrus, herbal, fresh, floral, sweet, tangy, herb | flavor_db |
COc1cc(-c2cc(=O)c3c(O)cc(O)c(C4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c3o2)ccc1O | sweet | sweet-like | flavor_db |
O=S(=O)(O)O.O=S1(=O)N=C([O-])c2ccccc21 | sweet | sweet | flavor_db |
O=C(O)CC(NCc1ccccc1)c1ccccc1 | sour | 2 < pKa < 7 | scifinder |
COc1ccc(C)cc1C | undefined | herbal, spicy | flavor_db |
OCC1OC(O)(O)C(O)C(O)C1O | sweet | sweet | flavor_db |
O=C1OC(c2cccc(O)c2)Cc2ccccc21 | undefined | Tastelessness, Tasteless | chemtastes_db |
NP(=O)(O)O.Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | sweet | sweet-like | flavor_db |
[B]C1[B]C1([B])COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | sweet | sweet | flavor_db |
O=P([O-])(O)O.[K+] | undefined | odorless | flavor_db |
OC1(c2nnn[nH]2)c2ccccc2CCc2ccccc21 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(C(O)OP(=O)(O)O)C(O)C1O.O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])[O-])C(O)C1F.[NH4+].[NH4+] | sweet | sweet-like | flavor_db |
CCC(=O)OC(C)(C)C1CC=C(C)CC1 | bitter | citrus, geranium, tropical, old wood, green, herbal, bitter | flavor_db |
COc1ccc(C(=O)Oc2ccccc2)cc1O | sweet | Sweetness, Sweet | chemtastes_db |
Fc1ccc(C=Cc2ccc(NCc3ccccn3)cc2)cn1 | sour | 2 < pKa < 7 | scifinder |
NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl | bitter | Bitterness, Bitter | chemtastes_db |
CCCCCCCC=CC=O | umami | orange, coriander, rose, tallow, waxy, oily, fatty, earthy, floral, aldehydic, mushroom, green | flavor_db |
CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO | sweet | sweet-like | flavor_db |
O=C(O)C1(S(=O)(=O)c2ccccc2)CC=CCC1 | undefined | Non-sweetness, Non-sweet | chemtastes_db |
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CSCCC(NC(=O)CCC(N)C(=O)O)C(=O)O | umami | Umaminess, Umami | chemtastes_db |
COC1OCC(O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O | sweet | sweet | flavor_db |
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | sour | 2 < pKa < 7 | scifinder |
C1=NCC2c3ccccc3CCc3cccc1c32 | sour | 2 < pKa < 7 | scifinder |
OCC1OC(OBr)CC(O)C1O | sweet | sweet-like | flavor_db |
CCCCCCCCCCCCCCCCCCO | undefined | oil, bland | flavor_db |
CCCC(=O)OCc1ccc(OC)cc1 | sweet | anisic, floral, sweet, tropical, fruity, buttery | flavor_db |
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC34C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3 | bitter | bitter | flavor_db |
Nc1cc(Cl)c(Cl)cc1S(=O)(=O)NO | sour | 2 < pKa < 7 | scifinder |
O=C(P)C(O)C(O)C(O)C(O)CO | sweet | sweet | flavor_db |
OCC1(O)OCC(OC2OCC(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |