Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
Cc1cccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)c1 | sour | 2 < pKa < 7 | scifinder |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC(C)(C)CCO | sweet | sweet | flavor_db |
CCC1OC(O)C(O)C(O)C1OC | sweet | sweet | flavor_db |
Clc1ccccc1-c1cc(NCC2CCCO2)n2ncc(Br)c2n1 | sour | 2 < pKa < 7 | scifinder |
O=P([O-])(O)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | sweet | sweet-like | flavor_db |
CC1=CCC(C(C)(C)O)CC1 | sour | oil, mint, citrus, lilac, floral, woody, anise, terpene, pine | flavor_db |
CC(=O)OC1C(C)OC(OC2C(O)C3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C3CC2(C)CO)C(OC(C)=O)C1OC(C)=O | sweet | Sweetness, Sweet | chemtastes_db |
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | bitter | bitter | flavor_db |
CC=C(C)C(=O)OCCC=CCC | undefined | cortex, vegetable, herbal, banana, earthy, green | flavor_db |
CN(C)C(=O)CN1CCC(=O)CC1 | sour | 2 < pKa < 7 | scifinder |
COC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O | sweet | sweet | flavor_db |
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1(O)OC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COC1C(O)OC(COC2OCC(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
OCC1CCC(O)C(OC2C(O)COC2C(O)CO)O1 | sweet | sweet-like | flavor_db |
CC(=O)NC(C(O)CC(=O)C(=O)O)C(O)C(O)C(O)CO | sour | 2 < pKa < 7 | scifinder |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c1OC(c1ccccc1)CC2=O | sweet | sweet-like | flavor_db |
COc1ccc(NC(C)=O)cc1 | bitter | bitter | flavor_db |
OCC(O)C(O)C(O)(CO)COC1OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
CC1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2=O | bitter | Bitterness, Bitter | chemtastes_db |
Cc1ccccc1C=O | undefined | cherry | flavor_db |
COC1C(O)C(CO)OC(OC2COC(CO)C(O)C2O)C1O | sweet | sweet-like | flavor_db |
CCCCCC(=O)CC | sweet | butter, herbal, resin, fresh, mushroom, sweet, lavender, herb | flavor_db |
CCC1OC(OCC2OC(OC)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC1(C)CC(O)C2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CNc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cn1 | sour | 2 < pKa < 7 | scifinder |
C=C(C)C1CC=C(C=NO)CC1 | sweet | sweet-like | flavor_db |
CCC(C)CCO | undefined | wine, fusel, cocoa, fruity, cognac, green | flavor_db |
Cc1ccc(Nc2nc3c(=O)nc(N)[nH]c3n2C2CC(O)C(CO)O2)cc1 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1CC(OP(=O)([O-])OCC(O)CO)C(CO)O1 | sweet | sweet-like | flavor_db |
CCCCCC=CCCO | umami | waxy, fresh, tropical, mushroom, melon rind, green | flavor_db |
COc1ccc(CCCCc2ccccc2)cc1O | undefined | Tastelessness, Tasteless | chemtastes_db |
COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Nc4cccc(N)c4)nc3)c2)c1 | sour | 2 < pKa < 7 | scifinder |
O=CC(O)C(O)(O)C(O)(O)C(O)CO | sweet | sweet-like | flavor_db |
CCCC(O)CC(=O)OC | sweet | pineapple, ripe, oily, sweet, woody, fruity, juicy | flavor_db |
CCCCCCCCC(=O)C(C)=O | undefined | waxy, fatty, creamy, dairy, aldehydic | flavor_db |
OCC1OC(OC2CC(COI)OCC2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
NCCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
NOCC(=O)C(O)C(O)C(O)CO | sweet | sweet | flavor_db |
CC(C)(C(=O)O)c1ccccc1Br | sour | 2 < pKa < 7 | scifinder |
[O-]C1OC(CO)C(O)C(O)C1O.[O-]C1OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(F)C1O | sweet | sweet-like | flavor_db |
COC(=O)c1ccc(CN(C)c2ncc(N)cc2Cl)cc1 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O.[Si] | sweet | sweet-like | flavor_db |
CSc1cnccn1 | undefined | sulfurous, ether, nutty, corn, chip | flavor_db |
CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | bitter | bitter | flavor_db |
O=C(O)C=Cc1cncnc1 | sour | 2 < pKa < 7 | scifinder |
CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O.NC(CS)C(=O)O | sweet | sweet | flavor_db |
CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O)C1OC(=O)c2c-4c(O)c(O)c(O)c2C1O | bitter | bitter | tas2r_agonists |
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
COC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O | sweet | sweet | flavor_db |
NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C[NH+](C)CC(=O)NC(C)C | sweet | sweet | 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)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)C1 | sweet | sweet-like | flavor_db |
CCOC(=O)c1ccccc1 | sweet | dry, celery, wintergreen, grape, cherry, fruity, sweet, plum, anise, musty, camomile, balsam, strawberry, fruit, minty, berry, cranberry, raspberry, bitter, banana, flower | flavor_db |
CSc1cc(-c2ccn(-c3ccncc3SC)n2)ccc1OC(F)(F)F | sour | 2 < pKa < 7 | scifinder |
COc1ccc(C2Cc3cc(OC)c(OC)c(O)c3C(=O)O2)cc1 | sweet | sweet-like | flavor_db |
CP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | sweet | sweet-like | flavor_db |
CC1CCC(C(=O)O)(S(=O)(=O)c2ccccc2)CC1C | sweet | Sweetness, Sweet | chemtastes_db |
CCC(C)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)CC | sweet | sweet | flavor_db |
CCC1SC(CC(C)C)N=C1C | umami | cooked, nutty, roasted, meaty | flavor_db |
[Cl-].[K+] | bitter | bitter | flavor_db |
CNc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
COc1cc(-c2cc(=O)c3c(O)c(O)c(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O | sweet | sweet-like | flavor_db |
COc1ccc(C2Cc3cccc(O)c3CO2)cc1O | sweet | Sweetness, Sweet | chemtastes_db |
Nc1ncnc2c1ncn2C1OC(COP2(=O)NCCCO2)C(O)C1O | sweet | sweet-like | flavor_db |
C=CCN(CC(=O)N(CC=C)CC(=O)NC(Cc1ccccc1)C(=O)OC)C(C)=O | sweet | sweet | flavor_db |
CCCCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | sweet | sweet-like | flavor_db |
CS(=O)(=O)NC(=Nc1ccc(C#N)cc1)NCC(=O)O | sweet | Sweetness, Sweet | chemtastes_db |
Oc1cccc(-c2ccnc3c(C(F)(F)F)cccc23)c1 | sour | 2 < pKa < 7 | scifinder |
CSc1ccc(C2CSc3ccccc3O2)cc1O | undefined | Tastelessness, Tasteless | chemtastes_db |
CCC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
CC(O)C1C(=O)N2C(C(=O)O)=C(SCCNC=N)CC12 | sour | 2 < pKa < 7 | scifinder |
CCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(CC(=O)O)CC(F)F)cc1OC | sour | 2 < pKa < 7 | scifinder |
CCC1=C(O)C(=O)CC1C | sweet | sweet, maple | flavor_db |
O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21.[Cu+2] | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O.Cl | sweet | sweet-like | flavor_db |
OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO | sweet | sweet | flavor_db |
CCO.OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO | sweet | sweet-like | flavor_db |
O=C([O-])CCNC(=O)Nc1ccc([N+](=O)[O-])cc1.[Na+] | sweet | Sweetness, Sweet | chemtastes_db |
OCC(O)C(O)C(F)C(O)CO | sweet | sweet | flavor_db |
COC1=CC(C)C2CC3OC(=O)CC4C(C)C(O)C(O)C(C2(C)C1=O)C34C | bitter | bitter | phytocompounds_db |
O=C(OC1Cc2c(O)cc(O)cc2OC1C1CCC(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3O)c2C1)c1cc(O)c(O)c(O)c1 | bitter | bitter; astringent | phytocompounds_db |
Nc1cc([N+](=O)[O-])ccc1I | sweet | Sweetness, Sweet | chemtastes_db |
NC(CCC(=O)O)C(=O)O | umami | yeast, bread, baked, mild | flavor_db |
CCC=CCCCCCO | sweet | honeydew, cantaloupe, waxy, fresh, cucumber, melon, clean, green | flavor_db |
CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
CCCCC=CC=CC=O | undefined | wax, fat, fishy, fatty, leaf, nutty, violet, green | flavor_db |
COC1=CC=C2Nc3cc(Cl)ccc3C(N=C3C=C(CN4CCCC4)C(=O)C(CN4CCCC4)=C3)=C2N1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O | bitter | bitter | flavor_db |
Nc1nc(Cl)nc2c1ncn2C1OC(COP([O-])([O-])=S)C(O)C1O.[NH4+].[NH4+] | sweet | sweet-like | flavor_db |
CC(=O)OCC=C(C)C | sweet | jasmin, banana, fresh, ripe, heliotrope, sweet, fruity, balsam, lavender | flavor_db |
CC(CC1CCCCC1)CC(CN)CC(=O)O | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COC(CO)P(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
COc1cc(O)c2c(=O)cc(-c3c(O)cccc3OC3OC(CO)C(O)C(O)C3O)oc2c1OC | sweet | sweet-like | flavor_db |
Cc1ccc(-c2ccc(Cl)c(C#N)c2)cc1C1=C(O)C2CCC(S2)C1=O | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OC2CCCC2)C(O)C1O | sweet | sweet-like | flavor_db |