Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
COC1(C)OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O1 | sweet | sweet | flavor_db |
CC1OC(OC2C(CO)OC(c3cc(O)cc4oc(-c5ccc(O)c(O)c5)cc(=O)c34)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)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC(CC(O)C(=O)O)OCC(=O)O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(=O)CCc1ccc2c(c1)OCO2 | sweet | powdery, heliotrope, cotton, sweet, candy, raspberry | flavor_db |
CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)CC(N)C(=O)O | sweet | sweet | flavor_db |
COc1ccc(CCC(=O)c2c(O)cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)cc2O)cc1O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1nc(I)n2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 | sweet | sweet-like | flavor_db |
CC1=CC(=O)CC(C)(C)C1 | sweet | cooling, tobacco, cedarwood, leather, musty, woody, sweet, fruity, camphoraceous, camphor, green | flavor_db |
COC1C(O)OC(C)(OC)C(O)C1O | sweet | sweet-like | flavor_db |
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 | bitter | Bitterness, Bitter | chemtastes_db |
CC1=CC(=O)C(C)O1 | sweet | caramel, ester, fruity | flavor_db |
NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
CC1(C)CCC2(C(=O)OC3OC(CO)C(OC4OC(C(=O)O)C(O)C(O)C4O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CC(C)C(O)(C(C)O)C1C=C(C2C(O)CC3C4=CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4=CCC32C)C(=O)O1 | bitter | bitter | phytocompounds_db |
CCCCCC1OCC(C)O1 | undefined | vegetable skin, rue, licorice, petroleum, waxy, fresh, clean, green | flavor_db |
O=c1c(O)c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | sweet | sweet-like | flavor_db |
O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl | sour | 2 < pKa < 7 | scifinder |
CC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O)C(C)C | sweet | sweet | flavor_db |
O=C(O)CCCNC(=O)Nc1ccc([N+](=O)[O-])cc1 | undefined | Tastelessness, Tasteless | chemtastes_db |
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)ccc1O | sweet | sweet-like | flavor_db |
O=C(CC(O)C(O)CO)C(O)F | sweet | sweet-like | flavor_db |
O=C(O)c1c(-c2ccc(O)cc2)c2cc(Cl)ccc2c(=O)n1C1CCCC1 | sour | 2 < pKa < 7 | scifinder |
CC(C)=CCOc1cc(C=CC(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1 | sour | 2 < pKa < 7 | scifinder |
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)O)C1O)C(=O)OC | sweet | sweet-like | flavor_db |
COC1OC(CO)C(OC(C)C)C(O)C1O | sweet | sweet-like | flavor_db |
O=C(O)C1CC=C2CCCCC2C1C(=O)O | sour | 2 < pKa < 7 | scifinder |
SCCc1ccccc1 | undefined | rubber | flavor_db |
O=C(O)CC1CCC(c2ccc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1 | sour | 2 < pKa < 7 | scifinder |
c1cn[nH]c1 | bitter | bitter | flavor_db |
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C | bitter | bitter | phytocompounds_db |
CC(C)=CCC(=O)C1(O)C(O)=C(C(=O)CC(C)C)C(=O)C1CC=C(C)C | bitter | bitter | flavor_db |
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CCCCCCOC1OC(C(O)CO)C(O)C1O.[Na+] | sweet | sweet | flavor_db |
CCOC(=O)CCCSC(C)=O | umami | sulfury, meaty | flavor_db |
CCC(C)C(=O)C1=C(O)C(O)(CC=C(C)C)C(=O)C(CC=C(C)C)C1=O | bitter | bitter | flavor_db |
OCC1(O)COC(O)(CO)CO1 | sweet | cooling, sweet | flavor_db |
CC(=O)C1(C)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 |
Oc1ccc(NCc2ccc3ccccc3c2)cc1 | sour | 2 < pKa < 7 | scifinder |
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O | bitter | Bitterness, Bitter | chemtastes_db |
CC(O)C(O)C(O)C(O)COCl | sweet | sweet | flavor_db |
CNc1cc(F)ccc1C#Cc1ccccc1 | sour | 2 < pKa < 7 | scifinder |
CCC(=O)N1C(=O)c2ccccc2S1(=O)=O | sweet | sweet | flavor_db |
COc1ccc(NCc2ccccc2)cc1O | sweet | Sweetness, Sweet | chemtastes_db |
CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O | sweet | sweet | flavor_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1CC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3 | sweet | sweet-like | 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)C(O)C1O)C3 | sweet | sweet-like | flavor_db |
O=S(=O)([O-])Nc1cc(C(F)(F)F)ccc1F.[Na+] | undefined | Non-sweetness, Non-sweet | chemtastes_db |
COC1C(CO)OC(n2cnc3c(N)ncnc32)C1OP(=O)(O)O | sweet | sweet-like | flavor_db |
CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12C | sweet | sweet-like | flavor_db |
COC(=O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)OC)CCC34C)C2(C)CO)C(OC2OCC(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
CCCCOCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CCCCCCCCCCC(C)C(=O)O | sour | 2 < pKa < 7 | scifinder |
NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O | sour | 2 < pKa < 7 | scifinder |
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O.[Na] | sweet | sweet-like | flavor_db |
CCN(CC)c1nc(C)nc2c(-c3c(Cl)cc(OC)cc3OC)c(C)nn12 | sour | 2 < pKa < 7 | scifinder |
OCC1OC(OC2OC(CO)C(O)C(O)(OO)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COC(=O)c1ccco1 | umami | tobacco, fungal, sweet, fruity, mushroom | flavor_db |
CC(=O)OC1C(C)OC(O)C(OC(C)=O)C1OC(C)=O | sweet | sweet | flavor_db |
CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
O=C([O-])C=CC(=O)[O-].[Na+].[Na+] | undefined | odorless | flavor_db |
Cc1cccc2[nH]cc(CC(N)C(=O)O)c12 | sour | 2 < pKa < 7 | scifinder |
Cc1ccc(-c2ccc(Cl)c(OC(F)F)c2)c(C)c1C1=C(O)C2(C)CCC(C)(O2)C1=O | sour | 2 < pKa < 7 | scifinder |
NC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O | sweet | sweet | flavor_db |
CC1CC2(CCN(c3ccc(C(=O)O)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1 | sour | 2 < pKa < 7 | scifinder |
CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(=O)[O-])C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(C)(C)C4CCC32C)C2CC(C)(C)CC(O)C12COC1OC(C)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
O=C1NS(=O)(=O)c2cccc(F)c21 | sweet | sweet | flavor_db |
CC(=O)OCC(C)C | sweet | apple, sweet, fruity, tropical, fruit, ethereal, bitter, banana | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OC(=O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(O)C1C(=O)N2C(C(=O)O)=C(CN(C)C(C)C(N)=O)SC12 | sour | 2 < pKa < 7 | scifinder |
CCCCCCCCCCCC1OC(O)C(O)C(O)C1O | sweet | sweet | flavor_db |
NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC1=CCC(C=NNC(N)=O)CC1 | sour | 2 < pKa < 7 | scifinder |
CC(NC(=O)C(CC(=O)O)NC(=NC#N)Nc1ccc(C#N)cc1)c1ccccc1 | sweet | Sweetness, Sweet | chemtastes_db |
NC(CC[PH](=O)O)c1ccc(Cl)cc1 | sour | 2 < pKa < 7 | scifinder |
Nc1nc(N)c2ncn(C3CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2n1 | sweet | sweet-like | flavor_db |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)C(=O)O | sour | 2 < pKa < 7 | scifinder |
CCCOCCOC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CCCCOCC1([O-])OCC(O)C(O)C1O | sweet | sweet | flavor_db |
CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC(C)(C(O)c2ccoc2)C12OC2(C)C(=O)O | undefined | Miscellaneous, Non-bitter | chemtastes_db |
CC1OC(OC2C(O)C(CO)OC(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c3)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)CNC(C)=O.O | sweet | sweet | flavor_db |
NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
COCCOCCCOc1ccc([N+](=O)[O-])cc1N | sweet | sweet-like | flavor_db |
C=CCc1ccc(O)c(OC)c1 | sweet | clove, sweet, woody, honey, spicy, cinnamon | flavor_db |
C=C1C(=O)OC2C1CCC(C)=C1C(=O)C=C(COS(=O)(=O)[O-])C12 | bitter | Bitterness, Bitter | chemtastes_db |
Nc1ncnc2c1nc(Br)n2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.[Na] | sweet | sweet-like | flavor_db |
CCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCOC)C(C)CC)C(C)C)C(C)CC)C(=O)OC | sweet | sweet | flavor_db |
CC1OC2COC(C)OC2C(C(O)CO)O1 | sweet | sweet | flavor_db |
CCCCCCOC1OC(CO)C(O)CC1O | sweet | sweet | flavor_db |
CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O | sweet | sweet | flavor_db |
CC1=NN(c2ccccc2)C2(c3ccccc3C(=O)N2C)C1O | sour | 2 < pKa < 7 | scifinder |
CCS(=O)(=O)Nc1c(C)cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc1Cl | sour | 2 < pKa < 7 | scifinder |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6(O)CC(O)C(O)C(C(=O)O)O6)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC4OC(CO)C(O)C(O)C4O)c3)oc2c1 | sweet | sweet-like | flavor_db |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12 | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1(P(=O)(O)O)OC(CO)C(O)(P(=O)(O)O)C1(OP(=O)(O)O)P(=O)(O)O | sweet | sweet-like | flavor_db |