Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
O=C(Nc1ncc([N+](=O)[O-])s1)c1sc(Cl)c(Cl)c1Cl | sour | 2 < pKa < 7 | scifinder |
O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] | undefined | odorless | flavor_db |
COc1cc(CC(O)C(=O)O)cc(OC)c1O | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)[O+]2OP2(=O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
COC(=O)c1cc(NC(C)(C)C)c(C(=O)Nc2cccc3cccnc23)c(NC(C)(C)C)c1 | sour | 2 < pKa < 7 | scifinder |
CC(C)(C)OC(=O)NC(CSc1ccc2ccccc2c1)C(=O)O | sour | 2 < pKa < 7 | scifinder |
CCOc1cc(C=O)ccc1OC(=O)C(C)C | sweet | chocolate, vanilla, sweet, creamy, milk | flavor_db |
COc1ccc(-c2cc(=O)c3c(OC)cc(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1OC | sweet | sweet-like | flavor_db |
OCC1OC(CO)(OC2OC(COO)C(O)C(O)C2O)C(O)C1O.[Ca] | sweet | sweet-like | flavor_db |
CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O | 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 |
CC(C)(C)Oc1ccc(NC(N)=O)cc1 | sweet | sweet-like | flavor_db |
CCN(CC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)CCCC1CCNCC1 | sweet | sweet | flavor_db |
C=C1CCC2C(=C)C(=O)OC2C=C(C)C(O)CC1O | bitter | bitter | phytocompounds_db |
COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)cc3o2)ccc1OC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CCC(C)C(=O)OC(C)C | sweet | pineapple, ethereal, oily, sweet, fruity, tropical, green | flavor_db |
CCC(C)C(=O)C1=C(O)[C@@](O)(C(=O)/C=C/C(C)C)C(CC=C(C)C)C1=O | bitter | bitter | phytocompounds_db |
CCCCOC1C([O-])OC(CO)C(O)C1O | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1(O)P(=O)(O)O | sweet | sweet-like | flavor_db |
O=C(C=Cc1ccc(O)c(O)c1)Nc1ccc(O)cc1C(=O)O | bitter | Bitterness, Bitter | chemtastes_db |
CCOP(=O)([O-])NC1C(CO)OC(n2cnc3c(N)ncnc32)C1O | sweet | sweet-like | flavor_db |
CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
O.O.OCC1OC(OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
COC(=O)C1=CCCC2C3(C)CC(c4ccoc4)OC(=O)C3CC(OC3OC(CO)C(O)C(O)C3O)C12C | bitter | bitter | phytocompounds_db |
CC1OC(Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc(O)c2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O | sweet | sweet-like | flavor_db |
COc1cc(C=CCC2(O)C(O)C(CO)OC(Oc3cc(OC4OC(C)C(O)C(O)C4O)cc4oc(-c5ccc(O)c(O)c5)cc(=O)c34)C2O)ccc1O | sweet | sweet-like | flavor_db |
OCCCCC(O)CO | sweet | sweet | flavor_db |
CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
C[Ge](C)(C)CCCCOCC1OC(O)C(O)C(O)C1O | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)[O-].[K+] | sweet | sweet | flavor_db |
c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1 | sour | 2 < pKa < 7 | scifinder |
O=CC(O)C(O)C(O)C(O)C(=O)[O-].[H+] | sweet | sweet | flavor_db |
Nc1ccccc1C(O)c1ccccc1 | sour | 2 < pKa < 7 | scifinder |
COCC1OC(O)C(OC)C(OC)C1OC | sweet | sweet | flavor_db |
COc1c(O)c(OC)c2oc(-c3cc(O)ccc3OC3OC(CO)C(O)C(O)C3O)cc(=O)c2c1O | sweet | sweet-like | flavor_db |
CSCC=O | undefined | mustard, sulfurous, garlic, onion, vegetable, potato, nutty | flavor_db |
[Na+].[Na+].[O-][P+]([O-])([O-])Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | sweet | sweet-like | flavor_db |
COc1cc(O)c2c(=O)cc(-c3cc(O)c(OC)cc3OC)oc2c1 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OO[P+](=O)OO[P+](=O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CCCOC1(CO)OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)(C)c1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(C(C)(C)C)c1 | sour | 2 < pKa < 7 | scifinder |
O=Cc1cc(O)c2c(O)cccc2c1 | sour | 2 < pKa < 7 | scifinder |
N#Cc1ccc(NC(=O)NCC(=O)O)cc1 | sweet | Sweetness, Sweet | chemtastes_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC1O.[Li] | sweet | sweet-like | flavor_db |
OCC1OC(OC2(O)C(O)C(O)OC(CO)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
OCC1CC(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)O1 | sweet | sweet | flavor_db |
CCCCCCCCCCOC1C(CO)OC(O)C(O)C1O | sweet | sweet | flavor_db |
O=S(=O)([O-])Nc1ccc(N2CCOCC2)cc1.[Na+] | sweet | Sweetness, Non-sweet/Sweet; Sweet(2) | chemtastes_db |
CCOC(=O)CCC(C)C | undefined | fruit, fruity | flavor_db |
CCCCCCCCCCC1OC(C(CCC(OCOC)C2CCC(CO)O2)OCOC)CCC1OCOC | sweet | sweet | flavor_db |
CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)O | sweet | sweet | flavor_db |
CC(C)C(=O)C(=O)O | undefined | fruity | flavor_db |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC(=O)C(O)C(O)C(O)C(O)C(=O)O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CC1C(=O)C23CC1CC(O)C2C12COC(O)C1C(C)(C)CCC2OC3=O | bitter | Bitterness, Bitter | chemtastes_db |
CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)O | sweet | sweet | flavor_db |
O=C(O)C(=O)CO | sour | sour, cabbage, radish | flavor_db |
COC1OC(C(=O)[O-])C(OC2OC(C(=O)[O-])C(OC)C(O)C2O)C(O)C1O | undefined | odorless | flavor_db |
O=C(O)Cc1ccc(O)c(O)c1 | sour | 2 < pKa < 7 | scifinder |
CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1OC)OC | sweet | sweet | flavor_db |
CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)([O-])O)C(O)C1O.[K+] | sweet | sweet-like | flavor_db |
CC(=CCO)COC1OC(CO)C(O)C(OC(=O)Cc2ccc(O)cc2)C1OC(=O)Cc1ccc(O)c(O)c1 | bitter | bitter | phytocompounds_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5OS(=O)(=O)[O-])CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3.[Na+] | sweet | sweet-like | flavor_db |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)ON)C(O)C(OC7OC(C(=O)ON)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CCOC1OC(C(O)(O)CO)C(O)C1OC | sweet | sweet | flavor_db |
O=C(CO)C(O)C(O)C(O)CO.[Zr] | sweet | sweet-like | flavor_db |
CCCCCC1OC(C)C(C)O1 | sweet | fatty, sweet, green | flavor_db |
Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | bitter | Bitterness, Bitter | chemtastes_db |
[B-]P(=O)(OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)OP(=O)(O)OP(=O)(O)O.[NH4+] | sweet | sweet-like | flavor_db |
CCCCCCCCCCCC | undefined | alkane | flavor_db |
CC(C)COC1C(O)OC(CO)C(O)C1O | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)(C)N.Cl | sweet | sweet-like | flavor_db |
O=C1c2ccccc2S(=O)(=O)N1C(=O)N1C(=O)c2ccccc2S1(=O)=O | sweet | sweet | flavor_db |
CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O | sweet | sweet | flavor_db |
CCc1cc(O)c(C(=O)CCc2ccc3c(c2)OCCO3)c(OC2OC(CO)C(O)C(O)C2O)c1 | sweet | sweet-like | flavor_db |
O=C1C=C2C=CC3CC2(O1)C1CCCCN1O3 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O | sweet | sweet-like | flavor_db |
CCC(C)C1N=C(C)C(C)S1 | umami | spicy, vegetable, meaty | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])[O-])C(O)C1O.O.O.O.O.O.O.[Na+].[Na+] | sweet | sweet-like | flavor_db |
COC1(CO)OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC=C(C)C(=O)OC1CC2C(CC=C3CC(O)CCC32C)C2(O)CCC(C(C)=O)C12C | bitter | Bitterness, Bitter | chemtastes_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)Nc1ccc([N+](=O)[O-])cc1 | sweet | Sweetness, Sweet | chemtastes_db |
COc1ccc(CCc2ccccc2)cc1O | sweet | Sweetness, Sweet | chemtastes_db |
CON=C1CNCC1CNC(=O)OC(C)(C)C | sour | 2 < pKa < 7 | scifinder |
C1CCSC1 | undefined | cabbage | flavor_db |
CC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 | sour | 2 < pKa < 7 | scifinder |
COc1cc(C=CC(=O)Nc2ccccc2C(=O)O)cc(OC)c1O | bitter | Bitterness, Bitter | chemtastes_db |
O=C1NS(=O)(=O)c2ccccc21.[Ca+2].[Na+] | sweet | sweet | flavor_db |
CCC1=COS(=O)(=O)[N-]C1=O.[Na+] | sweet | Sweetness, Sweet | chemtastes_db |
[N-]=[N+]=Nc1nc2c(N)ncnc2n1C1OC(COP(=O)([O-])[O-])C(O)C1O | sweet | sweet-like | flavor_db |
COc1ccc(C2OC(=O)c3ccccc32)cc1 | undefined | Tastelessness, Tasteless | chemtastes_db |
O=CSCc1ccco1 | undefined | butterscotch, sulfurous, tropica, coffee, horseradish, nutty | flavor_db |
COC(C)C1=CCC(C)=CC1 | sweet | Sweetness, Sweet | chemtastes_db |
CCCCN(C(C)O)C(C)O.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
O=C(CC(O)CO)C(O)CO | sweet | sweet | flavor_db |
CC(C)=CCc1c(O)c(O)c(O)c2c1OC(C)(C)CC2=O | bitter | Bitterness, Bitter | chemtastes_db |
OCC(O)C(O)C(O)C(COBr)OBr | sweet | sweet | flavor_db |
C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12.Cl | bitter | Bitterness, Bitter | chemtastes_db |
C=C1CC23CCC4C(C)(C(=O)O)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-like | flavor_db |