Canonicalized SMILES
stringlengths
1
839
Canonicalized Taste
stringclasses
5 values
Original Labels
stringlengths
4
212
Source
stringclasses
6 values
standardised_smiles
stringlengths
1
839
OCC1OC(OCCOC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
sweet
sweet
flavor_db
OCC1OC(OCCOC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
CP(=O)(O)OP(=O)(O)OCC1CC(O)C(n2cnc3c(N)ncnc32)O1
sweet
sweet-like
flavor_db
CP(=O)(O)OP(=O)(O)OCC1CC(O)C(n2cnc3c(N)ncnc32)O1
COCC1OC(OC)C(O)C(OC)C1O
sweet
sweet
flavor_db
COCC1OC(OC)C(O)C(OC)C1O
O=C(OO)N1C(=O)c2ccccc2S1(=O)=O
sweet
sweet
flavor_db
O=C(OO)N1C(=O)c2ccccc2S1(=O)=O
O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1cc(C2OCc3ccccc3S2)ccc1O
sweet
Sweet, Sweetness
chemtastes_db
O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1cc(C2OCc3ccccc3S2)ccc1O
CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
S=C(S)N1CCCC1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
S=C(S)N1CCCC1
CC1=CCCC(C)(C)C1C=CC(C)O
sweet
ionone, floral, sweet, woody, tropical, violet
flavor_db
CC1=CCCC(C)(C)C1C=CC(C)O
NOCC(O)C(O)C(O)C(=O)CO
sweet
sweet
flavor_db
NOCC(O)C(O)C(O)C(=O)CO
NC(=O)c1cccnc1
undefined
odorless
flavor_db
NC(=O)c1cccnc1
CCCCCC(O)C=CC=CCCCCCCCC(=O)O
undefined
Bitter/Burning, Multitaste
chemtastes_db
CCCCCC(O)C=CC=CCCCCCCCC(=O)O
CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C
sweet
sweet
flavor_db
CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C
OCC1OC(OCC2(O)OCC(O)C(O)C2O)C(O)C(O)C1O
sweet
sweet
flavor_db
OCC1OC(OCC2(O)OCC(O)C(O)C2O)C(O)C(O)C1O
COc1ccc(CCc2ccccc2OC)cc1O
sweet
Sweet, Sweetness
chemtastes_db
COc1ccc(CCc2ccccc2OC)cc1O
CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)S(=O)(=O)O
undefined
pungent
phytocompounds_db
CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)S(=O)(=O)O
COC1CC(O)C(O)C(C)O1
sweet
sweet
flavor_db
COC1CC(O)C(O)C(C)O1
CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
sweet
sweet
flavor_db
CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
CCOC1CC(O)C(O)C(C)O1
sweet
sweet
flavor_db
CCOC1CC(O)C(O)C(C)O1
Cc1nc(O)nc2[nH]nnc12
sour
pKa between 2 and 7
IUPAC Dissocation Constants
Cc1nc(O)nc2[nH]nnc12
COc1cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)ccc1O
sweet
sweet-like
flavor_db
COc1cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)ccc1O
Cc1ccc(CC=O)cc1
sweet
cortex, lilac, fresh, narcissus, sweet, green
flavor_db
Cc1ccc(CC=O)cc1
O=C(O)CSc1ccc(Br)cc1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=C(O)CSc1ccc(Br)cc1
CC(C)CCCCCCCC=CC(=O)O
bitter
Bitter, Bitterness
chemtastes_db
CC(C)CCCCCCCC=CC(=O)O
CCCCCCCCCCCCCCCCCC(=O)O
undefined
fatty, odorless, mild
flavor_db
CCCCCCCCCCCCCCCCCC(=O)O
CCCCC1(CCCC)CCC(=O)O1
undefined
oily, butter, coconut
flavor_db
CCCCC1(CCCC)CCC(=O)O1
CSc1ccc(C2CSc3cc(O)ccc3O2)cc1O
undefined
Tasteless, Tastelessness
chemtastes_db
CSc1ccc(C2CSc3cc(O)ccc3O2)cc1O
OCC(O)COC1OC(CO)(CO)C(O)C(O)C1O
sweet
sweet
flavor_db
OCC(O)COC1OC(CO)(CO)C(O)C(O)C1O
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(-c3ccc(OC)c(O)c3)oc2c1
sweet
sweet-like
flavor_db
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(-c3ccc(OC)c(O)c3)oc2c1
CCCCCC=CCC=O
undefined
fatty, fat
flavor_db
CCCCCC=CCC=O
CC(C)C=C(C=O)c1ccccc1
sweet
powdery, rose, sweet, cocoa, nutty
flavor_db
CC(C)C=C(C=O)c1ccccc1
CCCOC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O
sweet
sweet-like
flavor_db
CCCOC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O
COC1C(O)COC(O)C1O
sweet
sweet
flavor_db
COC1C(O)COC(O)C1O
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)(CO)C5CCC43C)C2C1
sweet
sweet-like
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)(CO)C5CCC43C)C2C1
CC1C(=O)CC2(C(C)C)CC12
undefined
cedarleaf
flavor_db
CC1C(=O)CC2(C(C)C)CC12
CC(C)CC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
sweet
sweet
flavor_db
CC(C)CC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
CCC1OC(CCC2OC(OC)C(O)C(O)C2O)C(O)C(O)C1O
sweet
sweet
flavor_db
CCC1OC(CCC2OC(OC)C(O)C(O)C2O)C(O)C(O)C1O
COC1OC(CO)C2OC(C)(C)OC2C1O
sweet
sweet
flavor_db
COC1OC(CO)C2OC(C)(C)OC2C1O
C=CCSC(=O)CC
sweet
garlic, onion, fresh, sweet, gassy, green
flavor_db
C=CCSC(=O)CC
C=CCC1(C(C)(C)CC)C(=O)NC(=O)NC1=O
bitter
Slightly bitter, Bitterness
chemtastes_db
C=CCC1(C(C)(C)CC)C(=O)NC(=O)NC1=O
C=CC(O)C#CC#CC(O)C=CCCCCCCC
bitter
Bitter, Bitterness
chemtastes_db
C=CC(O)C#CC#CC(O)C=CCCCCCCC
NC(CO)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
NC(CO)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
C=C1CCC2C(C3C1CCC3(C)O)C2(C)C
undefined
herbal, earthy, fruit, fruity, herb
flavor_db
C=C1CCC2C(C3C1CCC3(C)O)C2(C)C
CCCCC(C=O)=Cc1ccccc1
undefined
jasmin, herbal, floral, lily, green
flavor_db
CCCCC(C=O)=Cc1ccccc1
COC(=O)C(Cc1ccccc1)N1CCNC(CC(=O)O)C1=O
sweet
sweet-like
flavor_db
COC(=O)C(Cc1ccccc1)N1CCNC(CC(=O)O)C1=O
CCC(=O)OCCc1ccccc1
undefined
red rose, floral, fruity, balsam, honey, styrax
flavor_db
CCC(=O)OCCc1ccccc1
CC(C)c1ccc(O)cc1
undefined
woody, medicinal, spicy, warm
flavor_db
CC(C)c1ccc(O)cc1
CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O
sweet
sweet-like
flavor_db
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O
N#Cc1ncc(Br)cn1
sweet
Sweet, Sweetness
chemtastes_db
N#Cc1ncc(Br)cn1
OCC1OC(O)C(O)C(O)C1(O)O
sweet
sweet
flavor_db
OCC1OC(O)C(O)C(O)C1(O)O
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(C(=O)OC)CCC5(C)CCC34C)C2(C)C)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
sweet
sweet-like
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(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
CC1=CCC(CC=O)C1(C)C
undefined
leafy, amber, herbal, woody, green
flavor_db
CC1=CCC(CC=O)C1(C)C
Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
sweet
sweet-like
flavor_db
Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
OCC(O)C1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1O
sweet
sweet
flavor_db
OCC(O)C1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1O
NCCCC(=O)O
undefined
savory, meaty
flavor_db
NCCCC(=O)O
CC=Cc1ccc(O)c(OC)c1
sweet
carnation, clove, floral, sweet, woody, flower, spicy, phenolic
flavor_db
CC=Cc1ccc(O)c(OC)c1
COc1ccc(Cc2ccccc2C(=O)O)cc1
undefined
Tasteless, Tastelessness
chemtastes_db
COc1ccc(Cc2ccccc2C(=O)O)cc1
CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
bitter
Bitter, Bitterness
chemtastes_db
CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O
sweet
sweet-like
flavor_db
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O
CCC(C)(OC(C)(CC)C(=O)O)C(=O)O
sour
pKa between 2 and 7
IUPAC Dissocation Constants
CCC(C)(OC(C)(CC)C(=O)O)C(=O)O
COC(=O)COC1OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)OC(C(=O)O)C2OC1(O)C(=O)O
sweet
sweet-like
flavor_db
COC(=O)COC1OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)OC(C(=O)O)C2OC1(O)C(=O)O
COC(=O)c1ccc(C(=O)NC2CC(C)CCC2C(C)C)cc1
umami
Umami, Umaminess
chemtastes_db
COC(=O)c1ccc(C(=O)NC2CC(C)CCC2C(C)C)cc1
CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
sweet
sweet
flavor_db
CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
OCCOC1CC(O)C(O)C(CO)O1
sweet
sweet-like
flavor_db
OCCOC1CC(O)C(O)C(CO)O1
Cc1cc(O)c2c(c1)C(O)(C1OC(CO)C(O)C(O)C1O)c1cccc(O)c1C2=O
bitter
bitter (insufficient evidence)
phytocompounds_db
Cc1cc(O)c2c(c1)C(O)(C1OC(CO)C(O)C(O)C1O)c1cccc(O)c1C2=O
CCCCCN(C(=O)C(N)CC(=O)O)C(Cc1ccccc1)C(=O)OC
sweet
sweet-like
flavor_db
CCCCCN(C(=O)C(N)CC(=O)O)C(Cc1ccccc1)C(=O)OC
COC1OC(CO)C(OC2OC(CCOS)C(O)C2O)C(O)C1O
sweet
sweet-like
flavor_db
COC1OC(CO)C(OC2OC(CCOS)C(O)C2O)C(O)C1O
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)C1O
sweet
sweet-like
flavor_db
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)C1O
COC1C(O)COC(O)C1OC
sweet
sweet
flavor_db
COC1C(O)COC(O)C1OC
CCCCCCCCCC(=O)OCCc1scnc1C
undefined
nutty, roasted
flavor_db
CCCCCCCCCC(=O)OCCc1scnc1C
O=COCCc1ccccc1
bitter
hyacinth, rose, green, herbal, watercress, bitter
flavor_db
O=COCCc1ccccc1
N#CN(C(=O)C(N)CC(=O)O)C(Cc1ccccc1)C(=O)O
sweet
sweet-like
flavor_db
N#CN(C(=O)C(N)CC(=O)O)C(Cc1ccccc1)C(=O)O
CC1=CCC(C(C)C)C=C1
undefined
mint, citrus, peppery, spice, herbal, turpentine, woody, terpene, green
flavor_db
CC1=CCC(C(C)C)C=C1
COc1cc(O)c2c(=O)cc(-c3cc(OC4OC(C)C(O)C(O)C4O)c(O)c(OC4OC(CO)C(O)C(O)C4O)c3)oc2c1
sweet
sweet-like
flavor_db
COc1cc(O)c2c(=O)cc(-c3cc(OC4OC(C)C(O)C(O)C4O)c(O)c(OC4OC(CO)C(O)C(O)C4O)c3)oc2c1
CCCCCCCC(C)O
undefined
citrus, orange, waxy, cucumber, creamy, fruity, cheese, green
flavor_db
CCCCCCCC(C)O
CC1OC(OCC2OC(Cc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
sweet
sweet-like
flavor_db
CC1OC(OCC2OC(Cc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O
sweet
sweet-like
flavor_db
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
bitter
Bitter, Bitterness
chemtastes_db
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O
sweet
sweet-like
flavor_db
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O
CC(N)=O
undefined
mousy
flavor_db
CC(N)=O
O=C(O)CCC(NCC1(O)OCC(O)C(O)C1O)C(=O)O
umami
Umami, Umaminess
chemtastes_db
O=C(O)CCC(NCC1(O)OCC(O)C(O)C1O)C(=O)O
COc1cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3O2)ccc1O
sweet
sweet-like
flavor_db
COc1cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3O2)ccc1O
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
sour
pKa between 2 and 7
IUPAC Dissocation Constants
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
COC(=O)C12OCC34C(CC5C(C)C(=O)C(OC6OC(CO)C(O)C(O)C6O)=CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)CC(C)(C)O)C24
bitter
bitter
phytocompounds_db
COC(=O)C12OCC34C(CC5C(C)C(=O)C(OC6OC(CO)C(O)C(O)C6O)=CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)CC(C)(C)O)C24
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccccc1)C(=O)O
Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2
sweet
sweet
phytocompounds_db
Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2
NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
sweet
sweet
flavor_db
NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
COP(=O)(OC)c1cccc(C(=O)O)c1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
COP(=O)(OC)c1cccc(C(=O)O)c1
CC1OC(Oc2c(O)ccc3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)C(O)C(O)C1O
sweet
sweet-like
flavor_db
CC1OC(Oc2c(O)ccc3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)C(O)C(O)C1O
COC(=O)C(Cc1ccccc1)NC(=O)CC(C)=O
sweet
sweet
flavor_db
COC(=O)C(Cc1ccccc1)NC(=O)CC(C)=O
COCC1OC(O)C(O)C(O)C1O
sweet
sweet
flavor_db
COCC1OC(O)C(O)C(O)C1O
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
O=CC(O)(O)C(O)C(O)C(O)CO
sweet
sweet-like
flavor_db
O=CC(O)(O)C(O)C(O)C(O)CO
OCC(O)COC1(O)C(O)OC(CO)C(O)C1O
sweet
sweet-like
flavor_db
OCC(O)COC1(O)C(O)OC(CO)C(O)C1O
CC(=O)Oc1ccccc1C(=O)O
sour
pKa between 2 and 7
IUPAC Dissocation Constants
CC(=O)Oc1ccccc1C(=O)O
CCOC(=O)C(C)S
undefined
sulfur, citrus, wine_like, vegetable, sulfury, grape, fatty, floral, earthy, woody, fruity, herbaceous, nutty, meaty, spicy, green
flavor_db
CCOC(=O)C(C)S
CC1OCC(O)C(C2OC(C)OCC2O)O1
sweet
sweet
flavor_db
CC1OCC(O)C(C2OC(C)OCC2O)O1
O=P(O)(O)OCC1OC(n2cnc3c([Se])ncnc32)C(O)C1O
sweet
sweet-like
flavor_db
O=P(O)(O)OCC1OC(n2cnc3c([Se])ncnc32)C(O)C1O
N#CCCCC#N
bitter
bitter
flavor_db
N#CCCCC#N