Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
C=CCSCC(C(=O)O)N1Cc2ccc(C=O)n2C(CSCC=C)C1=O | C=CCSCC(C(=O)O)N1Cc2ccc(C=O)n2C(CSCC=C)C1=O | bitter | chemtastes_db |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | bitter | chemtastes_db |
O=C1C2CCCN2C(=O)C2CCCN12 | O=C1C2CCCN2C(=O)C2CCCN12 | bitter | chemtastes_db |
C=C1C(O)CCC(C)=CC2OC(=O)C(C)C2CC1OC(C)=O | C=C1C(O)CCC(C)=CC2OC(=O)C(C)C2CC1OC(C)=O | bitter | chemtastes_db |
COCC(O)CCCc1ccccc1 | COCC(O)CCCc1ccccc1 | bitter | chemtastes_db |
CCCC(CCCOC)CCc1ccccc1 | CCCC(CCCOC)CCc1ccccc1 | bitter | chemtastes_db |
ON=CC1=CCOCC1 | ON=CC1=CCOCC1 | bitter | chemtastes_db |
ON=CC1=CCSCC1 | ON=CC1=CCSCC1 | bitter | chemtastes_db |
ON=CC1=CCCOC1 | ON=CC1=CCCOC1 | bitter | chemtastes_db |
ON=CC1=CC2C=CC1CC2 | ON=CC1=CC2C=CC1CC2 | bitter | chemtastes_db |
COCC(C)(OC)C1CC=C(C=NO)CC1 | COCC(C)(OC)C1CC=C(C=NO)CC1 | bitter | chemtastes_db |
COC(C)C1=CCC=C(C=NO)C1 | COC(C)C1=CCC=C(C=NO)C1 | bitter | chemtastes_db |
COC(C)C1CCC=C(C=NO)C1 | COC(C)C1CCC=C(C=NO)C1 | bitter | chemtastes_db |
COCC1CCC=C(C=NO)C1 | COCC1CCC=C(C=NO)C1 | bitter | chemtastes_db |
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | bitter | chemtastes_db |
C=C(C(=O)O)C1C(O)C=C(C)C2(O)CC=C(C)C2C1O | C=C(C(=O)O)C1C(O)C=C(C)C2(O)CC=C(C)C2C1O | bitter | chemtastes_db |
COc1cc2c(c3c1C(=O)CC(c1ccc(O)cc1)O3)CCC(C)(C)O2 | COc1cc2c(c3c1C(=O)CC(c1ccc(O)cc1)O3)CCC(C)(C)O2 | bitter | chemtastes_db |
COc1ccc(C=CC(=O)c2c(OC)cc3c(c2O)CCC(C)(C)O3)cc1 | COc1ccc(C=CC(=O)c2c(OC)cc3c(c2O)CCC(C)(C)O3)cc1 | bitter | chemtastes_db |
COc1c(CC=C(C)C)c(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)OC(C)(C)CC2 | COc1c(CC=C(C)C)c(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)OC(C)(C)CC2 | bitter | chemtastes_db |
COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)OC(C)(C)CC2 | COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)OC(C)(C)CC2 | bitter | chemtastes_db |
Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C | Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C | bitter | chemtastes_db |
CC(O)CCO | CC(O)CCO | bitter | chemtastes_db |
OCCCCCO | OCCCCCO | bitter | chemtastes_db |
O=Cc1cccc2cccc(C(=O)O)c12 | O=Cc1cccc2cccc(C(=O)O)c12 | bitter | chemtastes_db |
O=C1C(=Cc2ccco2)C(CO)[n+]2cc([O-])c(Cc3ccco3)cc21 | O=C1C(=Cc2ccco2)C(CO)[n+]2cc([O-])c(Cc3ccco3)cc21 | bitter | chemtastes_db |
CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(O)C1 | CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(O)C1 | bitter | chemtastes_db |
CCCCCC=CCC=CCCCCCCCC(O)CC(O)COC(C)=O | CCCCCC=CCC=CCCCCCCCC(O)CC(O)COC(C)=O | bitter | chemtastes_db |
C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O | C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O | bitter | chemtastes_db |
C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O | C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O | bitter | chemtastes_db |
CCCCCC=CCC=CCCCCCC=CC(=O)CC(O)COC(C)=O | CCCCCC=CCC=CCCCCCC=CC(=O)CC(O)COC(C)=O | bitter | chemtastes_db |
C=CCCCCCCCCCCCC(=O)CC(O)COC(C)=O | C=CCCCCCCCCCCCC(=O)CC(O)COC(C)=O | bitter | chemtastes_db |
CCCCCCCCCCCCCC(=O)CC(O)COC(C)=O | CCCCCCCCCCCCCC(=O)CC(O)COC(C)=O | bitter | chemtastes_db |
CCCCCC=CCCCCCCCC(=O)CC(O)COC(C)=O | CCCCCC=CCCCCCCCC(=O)CC(O)COC(C)=O | bitter | chemtastes_db |
CC1=CC=C(C(C)C)CC1 | CC1=CC=C(C(C)C)CC1 | bitter | chemtastes_db |
COCC(C)(O)C1CC=C(C)CC1 | COCC(C)(O)C1CC=C(C)CC1 | bitter | chemtastes_db |
COCC(O)CC(C)CCc1ccccc1 | COCC(O)CC(C)CCc1ccccc1 | bitter | chemtastes_db |
COc1cc(O)c(CC=C(C)C)c(O)c1 | COc1cc(O)c(CC=C(C)C)c(O)c1 | bitter | chemtastes_db |
COCC(O)CCCCc1ccccc1 | COCC(O)CCCCc1ccccc1 | bitter | chemtastes_db |
Cn1c(=O)ccc2ccccc21 | Cn1c(=O)ccc2ccccc21 | bitter | chemtastes_db |
COC(C)C1=CCC=C(C)C1 | COC(C)C1=CCC=C(C)C1 | bitter | chemtastes_db |
COC(C)C1CCC=C(C)C1 | COC(C)C1CCC=C(C)C1 | bitter | chemtastes_db |
O=C(O)c1cccc2ccccc12 | O=C(O)c1cccc2ccccc12 | bitter | chemtastes_db |
O=[N+]([O-])c1cccc2ccccc12 | O=[N+]([O-])c1cccc2ccccc12 | bitter | chemtastes_db |
CCC(C)C(=O)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O | CCC(C)C(=O)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O | bitter | chemtastes_db |
CC(C)C(=O)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O | CC(C)C(=O)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O | bitter | chemtastes_db |
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO | CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO | bitter | chemtastes_db |
COc1cc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O | COc1cc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O | bitter | chemtastes_db |
C=CC(O)CC | C=CC(O)CC | bitter | chemtastes_db |
CC(C)C(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1Cl | CC(C)C(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1Cl | bitter | chemtastes_db |
COc1ccc(C(=O)c2ccccc2C(=O)O)c(OC)c1 | COc1ccc(C(=O)c2ccccc2C(=O)O)c(OC)c1 | bitter | chemtastes_db |
CC(C)C(C(=O)O)S(=O)(=O)c1ccc(Cl)c(Cl)c1 | CC(C)C(C(=O)O)S(=O)(=O)c1ccc(Cl)c(Cl)c1 | bitter | chemtastes_db |
O=C(O)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1 | O=C(O)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1 | bitter | chemtastes_db |
CC(O)(CO)C1CC=CCC1 | CC(O)(CO)C1CC=CCC1 | bitter | chemtastes_db |
O=C(C=Cc1ccccc1O)c1ccc(O)cc1O | O=C(C=Cc1ccccc1O)c1ccc(O)cc1O | bitter | chemtastes_db |
CC(C)=CCc1c(O)c(O)c(O)c2c1OC(C)(C)CC2=O | CC(C)=CCc1c(O)c(O)c(O)c2c1OC(C)(C)CC2=O | bitter | chemtastes_db |
CC1(O)CC(N2CCCC2)=C(N2CCCC2)C1=O | CC1(O)CC(N2CCCC2)=C(N2CCCC2)C1=O | bitter | chemtastes_db |
CCCOc1ccc(CCC(=O)c2ccccc2O)cc1O | CCCOc1ccc(CCC(=O)c2ccccc2O)cc1O | bitter | chemtastes_db |
COc1cc(O)c(CC2OC2(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1 | COc1cc(O)c(CC2OC2(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1 | bitter | chemtastes_db |
CCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | bitter | chemtastes_db |
CC1CCCC(C)N1 | CC1CCCC(C)N1 | bitter | chemtastes_db |
CCCCN(CCCC)CCN1C(=O)c2ccccc2S1(=O)=O | CCCCN(CCCC)CCN1C(=O)c2ccccc2S1(=O)=O | bitter | chemtastes_db |
CCN(CC)CCN1C(=O)c2ccccc2S1(=O)=O | CCN(CC)CCN1C(=O)c2ccccc2S1(=O)=O | bitter | chemtastes_db |
CCN(CC)CCCN1C(=O)c2ccccc2S1(=O)=O | CCN(CC)CCCN1C(=O)c2ccccc2S1(=O)=O | bitter | chemtastes_db |
CC(O)(CO)C1CC=C(C=NO)CC1 | CC(O)(CO)C1CC=C(C=NO)CC1 | bitter | chemtastes_db |
COCC(C)(O)C1CC=C(C=NO)CC1 | COCC(C)(O)C1CC=C(C=NO)CC1 | bitter | chemtastes_db |
COC(C)(CO)C1CC=C(C=NO)CC1 | COC(C)(CO)C1CC=C(C=NO)CC1 | bitter | chemtastes_db |
CC(C)(O)C1CC=C(C=NO)CC1 | CC(C)(O)C1CC=C(C=NO)CC1 | bitter | chemtastes_db |
Nc1ncc([N+](=O)[O-])s1 | Nc1ncc([N+](=O)[O-])s1 | bitter | chemtastes_db |
CCCCCC(C)O | CCCCCC(C)O | bitter | chemtastes_db |
CCCCCCCc1[nH]c2ccccc2c(=O)c1O | CCCCCCCc1[nH]c2ccccc2c(=O)c1O | bitter | chemtastes_db |
COc1c(C)c(O)c(CC(O)C(C)(C)OC)c(O)c1C(=O)C=Cc1ccc(O)cc1 | COc1c(C)c(O)c(CC(O)C(C)(C)OC)c(O)c1C(=O)C=Cc1ccc(O)cc1 | bitter | chemtastes_db |
COC(C)(CO)C1CC=C(C)CC1 | COC(C)(CO)C1CC=C(C)CC1 | bitter | chemtastes_db |
COc1cc(C)ccc1O | COc1cc(C)ccc1O | bitter | chemtastes_db |
COc1ccc(CC(C)c2ccccc2)cc1O | COc1ccc(CC(C)c2ccccc2)cc1O | bitter | chemtastes_db |
CC1=CC2C=CC1CC2 | CC1=CC2C=CC1CC2 | bitter | chemtastes_db |
OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O | OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O | bitter | chemtastes_db |
O=[N+]([O-])c1ccccc1OC1OC(CO)C(O)C(O)C1O | O=[N+]([O-])c1ccccc1OC1OC(CO)C(O)C(O)C1O | bitter | chemtastes_db |
Nc1ccccc1[N+](=O)[O-] | Nc1ccccc1[N+](=O)[O-] | bitter | chemtastes_db |
CCCCCCC(C)=O | CCCCCCC(C)=O | bitter | chemtastes_db |
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO | CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO | bitter | chemtastes_db |
O=c1cc[nH]c(=S)[nH]1 | O=c1cc[nH]c(=S)[nH]1 | bitter | chemtastes_db |
O=C(O)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1 | O=C(O)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1 | bitter | chemtastes_db |
COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1OC | COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1OC | bitter | chemtastes_db |
CC(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1 | CC(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1 | bitter | chemtastes_db |
CC(C)OC1=NS(=O)(=O)c2ccccc21 | CC(C)OC1=NS(=O)(=O)c2ccccc21 | bitter | chemtastes_db |
Cc1ccc(S(=O)(=O)CCC(=O)O)cc1 | Cc1ccc(S(=O)(=O)CCC(=O)O)cc1 | bitter | chemtastes_db |
O=C(C=Cc1cccc(O)c1)c1ccccc1O | O=C(C=Cc1cccc(O)c1)c1ccccc1O | bitter | chemtastes_db |
O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 | O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 | bitter | chemtastes_db |
O=C(O)c1cc(I)cc(I)c1O | O=C(O)c1cc(I)cc(I)c1O | bitter | chemtastes_db |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 | bitter | chemtastes_db |
CC1=CCOCC1 | CC1=CCOCC1 | bitter | chemtastes_db |
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 | O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 | bitter | chemtastes_db |
CC(C)CCCC(C)CCO | CC(C)CCCC(C)CCO | bitter | chemtastes_db |
N#Cc1ccc(NC(=O)N(CCC(=O)O)C2CCCCC2)cc1 | N#Cc1ccc(NC(=O)N(CCC(=O)O)C2CCCCC2)cc1 | bitter | chemtastes_db |
N#Cc1ccc(NC(=O)N(CCC(=O)O)Cc2ccccc2)cc1 | N#Cc1ccc(NC(=O)N(CCC(=O)O)Cc2ccccc2)cc1 | bitter | chemtastes_db |
CC(CC1CCCCC1)N(C)C(=O)C(N)CC(=O)O | CC(CC1CCCCC1)N(C)C(=O)C(N)CC(=O)O | bitter | chemtastes_db |
COC(=O)C(CCCCN)NC(=O)C(N)CC(=O)O | COC(=O)C(CCCCN)NC(=O)C(N)CC(=O)O | bitter | chemtastes_db |
CC(Cc1ccccc1)N(C)C(=O)C(N)CC(=O)O | CC(Cc1ccccc1)N(C)C(=O)C(N)CC(=O)O | bitter | chemtastes_db |
CC(Cc1cc2ccccc2[nH]1)NC(=O)C(N)CC(=O)O | CC(Cc1cc2ccccc2[nH]1)NC(=O)C(N)CC(=O)O | bitter | chemtastes_db |
CC(Cc1ccc2c(c1)OCO2)NC(=O)C(N)CC(=O)O | CC(Cc1ccc2c(c1)OCO2)NC(=O)C(N)CC(=O)O | bitter | chemtastes_db |