Canonicalized SMILES
stringlengths 1
839
| Canonicalized Taste
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 6
values | standardised_smiles
stringlengths 1
839
|
|---|---|---|---|---|
O=C(O)/C=C/C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants | O=C(O)/C=C/C(=O)O |
CCOCCOCCOCCOCCOCCOCCO[P+]([O-])(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | sweet | sweet-like | flavor_db | CCOCCOCCOCCOCCOCCOCCO[P+]([O-])(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CCC(C)C(=O)OC(C)C1(O)CCC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9CC(OC)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)O9)C(C)O8)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CC(OC(C)=O)C12C | sweet | Sweet, Sweetness | chemtastes_db | CCC(C)C(=O)OC(C)C1(O)CCC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9CC(OC)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)O9)C(C)O8)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CC(OC(C)=O)C12C |
O=c1[nH]c(=O)c2[nH]cnc2[nH]1 | bitter | Bitter, Bitterness | chemtastes_db | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 |
CC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db | CC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1ccccc1)C(=O)O |
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db | COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)CO)C(O)C(O)C1O |
OCCC(O)C(O)(O)CO | sweet | sweet-like | flavor_db | OCCC(O)C(O)(O)CO |
COc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db | COc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O |
N#Cc1ccc(C(=O)O)c(O)c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants | N#Cc1ccc(C(=O)O)c(O)c1 |
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 | COc1ccc(CCC(=O)c2c(O)cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)cc2O)cc1O |
COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C | sweet | sweet | flavor_db | COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C |
O=Cc1ncccc1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants | O=Cc1ncccc1O |
Cc1ccc2c(c1)S(=O)(=O)NC2=O | sweet | Sweet, Sweetness | chemtastes_db | Cc1ccc2c(c1)S(=O)(=O)NC2=O |
NCCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | sweet | sweet-like | flavor_db | NCCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
OCC1OC(OCCI)C(O)C(O)C1O | sweet | sweet | flavor_db | OCC1OC(OCCI)C(O)C(O)C1O |
Nc1ncnc2c1ncn2C1OC(COP(=O)(OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db | Nc1ncnc2c1ncn2C1OC(COP(=O)(OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O |
CC1OC(OC2C(OC3C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db | CC1OC(OC2C(OC3C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O |
CC=C(C)CO | undefined | oily, green | flavor_db | CC=C(C)CO |
CCCCCCCCCCCCCCCCCC(=O)O | bitter | pungent; bitter (contradictory evidence): non bitter, bitter; fatty; | phytocompounds_db | CCCCCCCCCCCCCCCCCC(=O)O |
NOC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21 | sweet | sweet-like | flavor_db | NOC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21 |
CCCCN(CCCC)CCN1C(=O)c2ccccc2S1(=O)=O | bitter | Moderately bitter, Bitterness | chemtastes_db | CCCCN(CCCC)CCN1C(=O)c2ccccc2S1(=O)=O |
CC(C)CC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db | CC(C)CC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O |