Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
C.O=C(CO)C(O)C(O)C(O)CO | sweet | sweet-like | flavor_db |
C=C1CCC2C(C1)C2(C)C | undefined | orange peel | flavor_db |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
COC(=O)CCCc1ccccc1 | sweet | floral, fruit, sweet | flavor_db |
COc1cc(C2CC(=O)c3c(O)cc(OC4OC(COC(C)=O)C(O)C(O)C4O)cc3O2)ccc1O | sweet | sweet-like | flavor_db |
CN(C)S(=O)(=O)c1ccc(-c2nc3cc(F)c(Br)cc3[nH]2)cc1 | sour | 2 < pKa < 7 | scifinder |
CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)OC(C)C | undefined | Non-sweetness, Non-sweet | chemtastes_db |
OCC1OC(OCC(O)C(O)C(O)C(O)COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CCCCCCCCCCCCCCCCCCCC(=O)O | sour | 2 < pKa < 7 | scifinder |
CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl | bitter | Bitterness, Extremely bitter | chemtastes_db |
CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O | sweet | sweet | flavor_db |
COCC(O)C(O)C(O)C(=O)CO | sweet | sweet | flavor_db |
CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
COc1cc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)c3o2)ccc1O | sweet | sweet-like | flavor_db |
O=S(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O | sweet | sweet | flavor_db |
CCCCOC(=O)C(C)NC(=O)C(N)CC(=O)O | sweet | Sweetness, Sweet | chemtastes_db |
OCC1OC(OC2C(CO)OCC(F)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
O=CO | sour | 2 < pKa < 7 | scifinder |
O=S(O)(=S)NC1CCCCC1 | sweet | sweet | flavor_db |
CC(Oc1ccc(Cc2ccccc2)cc1)C(=O)O | sour | 2 < pKa < 7 | scifinder |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | undefined | astringent; bitter (insufficient evidence) | phytocompounds_db |
O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)coc2cc(O)cc(O)c12 | sweet | sweet-like | flavor_db |
N#CNC(=NCCc1ccccc1)c1cccnc1 | sour | 2 < pKa < 7 | scifinder |
O=S(=O)([O-])O.[NH3+]C1CCCCC1 | sweet | sweet | flavor_db |
CCCSSSCC | undefined | garlic, onion, alliaceous, green | flavor_db |
Clc1cc(Cl)n2nc(-c3ccncc3)cc2n1 | sour | 2 < pKa < 7 | scifinder |
OCCOCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
O=c1c(-c2ccc(O)cc2O)coc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 | sweet | sweet-like | flavor_db |
Cc1cccc(Cl)c1N1C(=O)CC(c2ccc(Cl)cc2)N2CCN=C12 | sour | 2 < pKa < 7 | scifinder |
NO.O=CC(O)C(O)C(O)C(O)CO | sweet | sweet | flavor_db |
CSSc1ccccc1 | undefined | turnup, pungent, radish | flavor_db |
OCC1OC2(COC3(CO2)OC(CO)C(O)C3O)C(O)C1O | sweet | sweet | 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(OC2OC(CO)C(O)C(O)C2O)C1O)C3 | sweet | sweet | flavor_db |
NC(CC(=O)O)C(=O)NCCC(=O)OC1CCCCC1 | sweet | Sweetness, Sweet | chemtastes_db |
COc1ccc(C2OCc3c(O)cccc3S2)cc1O | sweet | Sweetness, Sweet | chemtastes_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+] | sweet | sweet | flavor_db |
CCOC(=O)C1NC1C(=O)NC(Cc1ccccc1)C(=O)NCC(C)C | sweet | sweet | flavor_db |
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC)CCC34C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | sweet | sweet-like | 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.[K+].[K+].[NH4+] | sweet | sweet-like | flavor_db |
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 | bitter | bitter | flavor_db |
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(C(=O)OC)CCC5(C)CCC34C)C2(C)C)C(OC2OCC(O)(CO)C2OC)C(O)C1O | sweet | sweet-like | flavor_db |
Nc1ccc(Oc2ccc(N)cc2)cc1 | sour | 2 < pKa < 7 | scifinder |
OCC1OC(OC2C(CF)OC(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3 | bitter | sweet; bitter; astringent; | phytocompounds_db |
COc1ccccc1N | sour | 2 < pKa < 7 | scifinder |
CC(C)(C)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)OC(C)(C)C | sweet | sweet-like | flavor_db |
COC1C(O)C([O-])OC(CO)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.O.O.[NH4+] | sweet | sweet-like | flavor_db |
CCOC(=O)C1CCCCC1 | undefined | winey, fruit, fruity, cheese | flavor_db |
NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC1OC(O)C2OC(C)(C)OC2C1O | sweet | sweet | flavor_db |
CCCCCC(CO)C(C)=O | sweet | musty, earthy, sweet, herbal | flavor_db |
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)ccc1O | sweet | sweet-like | flavor_db |
COc1ccc(C=CC(=O)c2c(O)cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC)cc2OC)cc1OC | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COBr)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)C(NC(=O)C1CCCN1)C(=O)NC(CO)C(=O)O | sour | 2 < pKa < 7 | scifinder |
CCCCOc1c(C=O)sc(N=Nc2ccc(N(CCO)CCO)cc2)c1OCCCC | sour | 2 < pKa < 7 | scifinder |
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COc1ccc(CCC2CCCCC2)cc1O | sweet | Sweetness, Sweet | chemtastes_db |
CC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
NC(=O)CCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O | sweet | sweet | flavor_db |
CCCC1CCCC(=O)O1 | sweet | peach, coconut, fatty, sweet, tropical, dairy, tonka | flavor_db |
COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1OC1OCC(O)C(O)C1O | sweet | sweet-like | flavor_db |
C=CCOc1nc2c(ncn2C2OC(COP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1.[Ca+2] | umami | Umaminess, Umami | chemtastes_db |
CC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
COC1CC(O)C(CO)OC1[O-] | sweet | sweet | flavor_db |
O=C(CO[Si](O)(O)O)C(O)C(O)C(O)CO | sweet | sweet | flavor_db |
COC1=CC(C)C2CC3OC(=O)CC4C(C)(O)C(O)C(O)C(C2(C)C1=O)C34C | bitter | bitter | phytocompounds_db |
OCCCCC(O)COC1OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
Cc1cc(Oc2ccc(N)cc2)ccc1N | sour | 2 < pKa < 7 | scifinder |
CC1OC(OC2C(Oc3ccc4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COC1CC(O)OC(C)C1O | sweet | sweet | flavor_db |
CC(C)(C)NS(=O)(=O)[O-].[Na+] | undefined | Non-sweetness, Non-sweet | chemtastes_db |
NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-].[K+].[K+] | sweet | sweet | flavor_db |
OCC1OC(O)CC(F)C1O | sweet | sweet-like | flavor_db |
NC(N)=Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | sweet | sweet-like | flavor_db |
CCc1cc(C)c(-c2ccc(Cl)s2)c(C)c1C1=C(O)C2(C)CCC(C)(C1=O)S2=O | sour | 2 < pKa < 7 | scifinder |
CCCCCC(=O)OCCC | sweet | pineapple, fruit, sweet, fruity, tropical, juicy, green | flavor_db |
NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O | sweet | sweet | flavor_db |
OCCCCC(O)CO.OCCCCO | sweet | sweet | flavor_db |
COc1ccc(C2CC(C(=O)NN3CCCC3)=NN2c2ccc(Cl)cc2Cl)cc1 | sour | 2 < pKa < 7 | scifinder |
COC(=O)c1ccccc1-c1cccnc1 | sour | 2 < pKa < 7 | scifinder |
NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O | sweet | sweet | flavor_db |
CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-] | bitter | bitter | flavor_db |
Cl.Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | sweet | sweet-like | flavor_db |
Br.OCC(O)C(O)C(O)CO | sweet | sweet-like | flavor_db |
O=C1CCCCCCCCCCCCCCO1 | undefined | powdery, musky, animal, musk, fruity, natural | flavor_db |
CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CCCCOC(=O)CCCCCCCCC(=O)OCCCC | undefined | oily, fruity, faint | flavor_db |
COC(=O)C(Cc1ccc(F)cc1)NC(=O)CN | sweet | sweet | flavor_db |
CC1OC(Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)C(O)C(O)C1OC1OCC(O)C(O)C1O | sweet | sweet-like | flavor_db |
N#Cc1ccc(N=C(NCC(=O)O)NC2CCCCCCC2)cn1 | sweet | Sweetness, Sweet | chemtastes_db |
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(=O)C4C(C6(C)CCC(C(C)(C)O)O6)CCC45C)C3(C)C)OC(CO)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COc1ccc([N+](=O)[O-])cc1N.N | sweet | sweet-like | flavor_db |
O=C1OC2C=CC3OC4CC3C2C1C4C1CCCCC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | sour | 2 < pKa < 7 | scifinder |
O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O | sour | 2 < pKa < 7 | scifinder |
COC1(CC23OC2CCC24CC23C(=O)OC4c2ccoc2)OC(C)(C)CC1C1=CC(=O)OC1C | bitter | bitter | phytocompounds_db |
O=C1NS(=O)(=O)c2ccccc21.[Po] | sweet | sweet-like | flavor_db |
CCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC(=O)OCC1OC(Oc2ccc(C=O)cc2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | undefined | vanilla, mild | flavor_db |