Canonicalized SMILES
stringlengths
1
839
Canonicalized Taste
stringclasses
5 values
Original Labels
stringlengths
4
212
Source
stringclasses
6 values
standardised_smiles
stringlengths
1
839
OCC(O)C(O)C(O)C(CO)OC1(CO)OC(CO)C(O)C1O
sweet
sweet
flavor_db
OCC(O)C(O)C(O)C(CO)OC1(CO)OC(CO)C(O)C1O
C=CCc1cc2c(cc1OC)OCO2
undefined
pepper, spice
flavor_db
C=CCc1cc2c(cc1OC)OCO2
OCC1OC(OC2(CCl)CC(O)C(CCl)O2)C(O)C(O)C1Cl
sweet
sweet-like
flavor_db
OCC1OC(OC2(CCl)CC(O)C(CCl)O2)C(O)C(O)C1Cl
Cn1cnc2ncc(=O)[nH]c2c1=O
sour
pKa between 2 and 7
IUPAC Dissocation Constants
Cn1cnc2ncc(=O)[nH]c2c1=O
O=C(O)c1cc(O)c2ccccc2c1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=C(O)c1cc(O)c2ccccc2c1
O=C(O)c1ccc([N+](=O)[O-])c2ccccc12
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=C(O)c1ccc([N+](=O)[O-])c2ccccc12
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
bitter
Bitter, Bitterness
chemtastes_db
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
O=C(O)C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
undefined
astringent;
phytocompounds_db
O=C(O)C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
C/C(=C\CO)CCC1=C(CO)CC(OC2OCC(O)C(O)C2O)C2C(C)(CO)CCCC12C
bitter
sweet; bitter
phytocompounds_db
C/C(=C\CO)CCC1=C(CO)CC(OC2OCC(O)C(O)C2O)C2C(C)(CO)CCCC12C
CC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
sweet
sweet-like
flavor_db
CC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
O=[N+]([O-])NCCC([N+](=O)[O-])[N+](=O)[O-]
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=[N+]([O-])NCCC([N+](=O)[O-])[N+](=O)[O-]
C=C(C)COc1ccc([N+](=O)[O-])cc1N
sweet
sweet-like
flavor_db
C=C(C)COc1ccc([N+](=O)[O-])cc1N
CC1OC(C)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
sweet
sweet
flavor_db
CC1OC(C)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
O=C(O)CSc1cccc(C(=O)O)c1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=C(O)CSc1cccc(C(=O)O)c1
CCCC=CCOC(=O)CCCCC
undefined
herbal, waxy, clean, natural, cognac, green
flavor_db
CCCC=CCOC(=O)CCCCC
C=C1CC23CCC4C(C)(C(=O)OC5OC(COC6OCC(O)C(O)C6O)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, Sweetness
chemtastes_db
C=C1CC23CCC4C(C)(C(=O)OC5OC(COC6OCC(O)C(O)C6O)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
COC1OC(COC(C)(C)OC)(OC)C2OC(C)(C)OC2C1O
sweet
sweet
flavor_db
COC1OC(COC(C)(C)OC)(OC)C2OC(C)(C)OC2C1O
OCC1CCC(O)C(OC2C(O)COC2C(O)CO)O1
sweet
sweet-like
flavor_db
OCC1CCC(O)C(OC2C(O)COC2C(O)CO)O1
O=P(O)(O)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
sweet
sweet-like
flavor_db
O=P(O)(O)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
OC1CC(O)C(O)C(CF)O1
sweet
sweet-like
flavor_db
OC1CC(O)C(O)C(CF)O1
O=C(NCCOP(=O)(O)O)C(O)C(O)C(O)C(O)CO
umami
Umami, Umaminess
chemtastes_db
O=C(NCCOP(=O)(O)O)C(O)C(O)C(O)C(O)CO
CCCCCC(=O)OCC=C(C)C
undefined
cheesy, fruity, green
flavor_db
CCCCCC(=O)OCC=C(C)C
O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
sweet
sweet-like
flavor_db
O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
Cc1cc(Cl)ccc1OCC(=O)O
sour
pKa between 2 and 7
IUPAC Dissocation Constants
Cc1cc(Cl)ccc1OCC(=O)O
CC1CCC(C(C)C)CC1=O
undefined
minty, spearmint, herbal
flavor_db
CC1CCC(C(C)C)CC1=O
NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
O=C(OCCc1ccccc1)c1ccccc1O
undefined
carnation, balsamic, rose, floral, hyacinth
flavor_db
O=C(OCCc1ccccc1)c1ccccc1O
CCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)CC1O
sweet
sweet-like
flavor_db
CCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)CC1O
CC(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
sweet
sweet-like
flavor_db
CC(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CC(C)=CCCC(C)=CCS
undefined
sulfurous, berry, fruity, catty, minty, green
flavor_db
CC(C)=CCCC(C)=CCS
COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1
sweet
sweet-like
flavor_db
COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1
O=S(O)CCCc1ccccc1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=S(O)CCCc1ccccc1
CCCCCCCCCCCCCCCCCC(=O)OCCCC
undefined
fatty, oily, mild
flavor_db
CCCCCCCCCCCCCCCCCC(=O)OCCCC
COCC(C)(OC)C1CC=C(C)CC1
bitter
Bitter, Bitterness
chemtastes_db
COCC(C)(OC)C1CC=C(C)CC1
CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
sweet
sweet-like
flavor_db
CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
CC1(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O
sweet
Sweet, Sweetness
chemtastes_db
CC1(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O
COC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)nc(N)nc32)C1O
sweet
sweet-like
flavor_db
COC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)nc(N)nc32)C1O
COc1ccc(C=CC(=O)c2c(O)cc(OC3OC(COC4CCC(O)CO4)C(O)C(O)C3O)cc2OC)cc1O
sweet
sweet-like
flavor_db
COc1ccc(C=CC(=O)c2c(O)cc(OC3OC(COC4CCC(O)CO4)C(O)C(O)C3O)cc2OC)cc1O
[O-][N+]12CCCCC1CCCC2CO
bitter
Bitter, Bitterness
chemtastes_db
[O-][N+]12CCCCC1CCCC2CO
CN(C)c1cccc(C(=O)O)c1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
CN(C)c1cccc(C(=O)O)c1
OCC1OC2(COCC(O)C(O)C(O)C(O)COCC3OC(O2)C(O)C(O)C3O)C(O)C1O
sweet
sweet
flavor_db
OCC1OC2(COCC(O)C(O)C(O)C(O)COCC3OC(O2)C(O)C(O)C3O)C(O)C1O
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C
bitter
bitter
phytocompounds_db
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C
CCCCC1COC(=O)CO1
undefined
fruity
flavor_db
CCCCC1COC(=O)CO1
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
bitter
Bitter, Bitterness
chemtastes_db
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
COc1ccc2c(c1)C(=O)NS2(=O)=O
bitter
Bitter, Bitterness
chemtastes_db
COc1ccc2c(c1)C(=O)NS2(=O)=O
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
sweet
sweet-like
flavor_db
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
CC(=O)OC1C2C(Cc3occc3C2(C)O)C2(C)C(=O)CCC(C)(C)C2(O)C1OC(C)=O
bitter
bitter
phytocompounds_db
CC(=O)OC1C2C(Cc3occc3C2(C)O)C2(C)C(=O)CCC(C)(C)C2(O)C1OC(C)=O
O=C(O)Cc1cccc(Cl)c1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=C(O)Cc1cccc(Cl)c1
COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c2c(=O)c3c(O)c(OC)ccc3oc2c1
sweet
sweet-like
flavor_db
COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c2c(=O)c3c(O)c(OC)ccc3oc2c1
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(O)C3
sweet
Sweet, Sweetness
chemtastes_db
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(O)C3
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O
sweet
sweet-like
flavor_db
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O
Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1
CCC1CCC(=O)O1
sweet
coconut, tobacco, coumarin, herbal, sweet
flavor_db
CCC1CCC(=O)O1
O[C]C(O)C(O)C(O)C(O)[C]O
sweet
sweet-like
flavor_db
O[C]C(O)C(O)C(O)C(O)[C]O
CCOC(=O)C=CC(=O)OCC
undefined
banana
flavor_db
CCOC(=O)C=CC(=O)OCC
COc1ccc(CNC(=O)C(=O)NCCc2ccccn2)c(OC)c1
umami
Umami, Umaminess
chemtastes_db
COc1ccc(CNC(=O)C(=O)NCCc2ccccn2)c(OC)c1
C=CCc1cccc2c1S(=O)(=O)NC2=O
sweet
sweet
flavor_db
C=CCc1cccc2c1S(=O)(=O)NC2=O
COC(=O)c1ccc(OC)cc1
sweet
herbal, sweet, anise, melon, balsam
flavor_db
COC(=O)c1ccc(OC)cc1
[N-]=[N+]=NOC(OP(=O)(O)O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
sweet
sweet-like
flavor_db
[N-]=[N+]=NOC(OP(=O)(O)O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
COc1cc([N+](=O)[O-])ccc1O
sour
pKa between 2 and 7
IUPAC Dissocation Constants
COc1cc([N+](=O)[O-])ccc1O
CCCCCCC(C)O
undefined
fat, herbal, fresh, earthy, woody, mushroom, spicy, green
flavor_db
CCCCCCC(C)O
NCCCC(NC(=O)CN)C(=O)O
undefined
Sour/Sweet, Multitaste
chemtastes_db
NCCCC(NC(=O)CN)C(=O)O
COC1OCC(O)(COC2OC(C)C(O)C(O)C2O)C1O
sweet
sweet
flavor_db
COC1OCC(O)(COC2OC(C)C(O)C(O)C2O)C1O
CC(C)COC(=O)c1ccccc1O
bitter
Bitter, Bitterness
chemtastes_db
CC(C)COC(=O)c1ccccc1O
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)cc(O)c12
sweet
sweet-like
flavor_db
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)cc(O)c12
OCC1OC(CO)(OC2OC(COCc3ccccc3)C(O)C(O)C2O)C(O)C1O
bitter
Non-sweet; Bitter, Bitterness
chemtastes_db
OCC1OC(CO)(OC2OC(COCc3ccccc3)C(O)C(O)C2O)C(O)C1O
CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O
undefined
Non-sweet, Non-sweetness
chemtastes_db
CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O
Nc1ncnc2c1ncn2C1OC(COP(O)(O)=S)C(O)C1OP(O)(O)=S
sweet
sweet-like
flavor_db
Nc1ncnc2c1ncn2C1OC(COP(O)(O)=S)C(O)C1OP(O)(O)=S
OCCCC(O)C(O)CO
sweet
sweet
flavor_db
OCCCC(O)C(O)CO
CC(C)C(=O)C1=C(O)C2(O)C(CC3C(C)(C)C(C(C)(C)O)CC32O)C1=O
bitter
Bitter, Bitterness
chemtastes_db
CC(C)C(=O)C1=C(O)C2(O)C(CC3C(C)(C)C(C(C)(C)O)CC32O)C1=O
OCC1OC(O)C2OC2(O)C1O
sweet
sweet
flavor_db
OCC1OC(O)C2OC2(O)C1O
Nc1nc([Se])c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2n1
sweet
sweet-like
flavor_db
Nc1nc([Se])c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2n1
CC=CS(=O)CC([NH3+])C(=O)[O-]
undefined
pungency precursor
phytocompounds_db
CC=C[S+]([O-])CC([NH3+])C(=O)[O-]
CC(C)Oc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1O
sweet
Sweet, Sweetness
chemtastes_db
CC(C)Oc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1O
CCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
sweet
sweet-like
flavor_db
CCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
COC1C(OC(CO)C(C)O)OC(C)C(O)C1OC
sweet
sweet-like
flavor_db
COC1C(OC(CO)C(C)O)OC(C)C(O)C1OC
O=C(O)C12CC(C1)C2
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=C(O)C12CC(C1)C2
CCCCCCCCCOC1C(O)OC(CO)C(O)C1O
sweet
sweet
flavor_db
CCCCCCCCCOC1C(O)OC(CO)C(O)C1O
NCCCCC(NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
sweet
sweet
flavor_db
NCCCCC(NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
sweet
sweet-like
flavor_db
CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
sweet
sweet-like
flavor_db
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
CCC1C=CC(=O)O1
undefined
spice
flavor_db
CCC1C=CC(=O)O1
CC1OC(OC2C(O)C(O)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
sweet
sweet
flavor_db
CC1OC(OC2C(O)C(O)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
sweet
sweet
flavor_db
NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
COc1ccc2c(c1)[nH]c1c(C)nccc12
bitter
bitter
phytocompounds_db
COc1ccc2c(c1)[nH]c1c(C)nccc12
CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)OCCO
sweet
sweet-like
flavor_db
CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)OCCO
CCCCCCCCOC1OC(COC)C(O)C(O)C1O
sweet
sweet
flavor_db
CCCCCCCCOC1OC(COC)C(O)C(O)C1O
CC=CC(C)C(=O)OCCCCCC
sweet
waxy, green, sweet, cantaloupe rind, tropical, fruity, spicy, guaiacwood
flavor_db
CC=CC(C)C(=O)OCCCCCC
COC(C[Hg])CNC(=O)c1ccccc1OCC(=O)[O-].O.[Na+]
bitter
Bitter, Bitterness
chemtastes_db
COC(C[Hg])CNC(=O)c1ccccc1OCC(=O)[O-].O.[Na+]
OC1C2CCOC(O2)C1O
sweet
sweet
flavor_db
OC1C2CCOC(O2)C1O
CCCCCCCCCCCCOC(C)=O
sweet
waxy, fresh, sweet, clean, laundered cloths
flavor_db
CCCCCCCCCCCCOC(C)=O
CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O
sweet
sweet
flavor_db
CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O
CC(CC(=O)O)C(=O)O
sour
pKa between 2 and 7
IUPAC Dissocation Constants
CC(CC(=O)O)C(=O)O
O=C(O)[C@H]1CC[C@H](O)CC1
sour
pKa between 2 and 7
IUPAC Dissocation Constants
O=C(O)[C@H]1CC[C@H](O)CC1
CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
sweet
sweet-like
flavor_db
CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
C=C(C)C1CCC(C)CC1=O
undefined
herbal, fresh, peppermint
flavor_db
C=C(C)C1CCC(C)CC1=O
CCOC(=O)CCNC(=O)C(NC(CCc1ccccc1)C(=O)OCC)C(C)C
sweet
sweet
flavor_db
CCOC(=O)CCNC(=O)C(NC(CCc1ccccc1)C(=O)OCC)C(C)C
CC(C)CCOC(=O)CC(C)C
sweet
apple, jammy, ripe, sweet, fruity, tropical, mango, green
flavor_db
CC(C)CCOC(=O)CC(C)C
CC1CC(O)C(O)C(OC2(CO)OC(CO)C(O)C2O)O1
sweet
sweet
flavor_db
CC1CC(O)C(O)C(OC2(CO)OC(CO)C(O)C2O)O1