Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | bitter | chemtastes_db |
C=CCC1(C(C)C)C(=O)NC(=O)NC1=O | C=CCC1(C(C)C)C(=O)NC(=O)NC1=O | bitter | chemtastes_db |
CC1=CCC23OC2(C)CCC2C(C)C(=O)OC2C13 | CC1=CCC23OC2(C)CCC2C(C)C(=O)OC2C13 | bitter | chemtastes_db |
OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O | OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O | bitter | chemtastes_db |
C=C1C(=O)OC2C1CCC1(C)OC13CC=C(C)C23 | C=C1C(=O)OC2C1CCC1(C)OC13CC=C(C)C23 | bitter | chemtastes_db |
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 | COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 | bitter | chemtastes_db |
CC1=C2C(=CC1)C(C)(O)CCC1C(C)C(=O)OC21 | CC1=C2C(=CC1)C(C)(O)CCC1C(C)C(=O)OC21 | bitter | chemtastes_db |
C=C1C(=O)OC2C1CCC1(C)C(O)CC(=O)C(C)C21 | C=C1C(=O)OC2C1CCC1(C)C(O)CC(=O)C(C)C21 | bitter | chemtastes_db |
CC1=C2C3OC(=O)C(C)C3C(O)CC2(C)C=CC1=O | CC1=C2C3OC(=O)C(C)C3C(O)CC2(C)C=CC1=O | bitter | chemtastes_db |
C=C1CCC2C(=C)C(=O)OC2C=C(C)CCC1O | C=C1CCC2C(=C)C(=O)OC2C=C(C)CCC1O | bitter | chemtastes_db |
CC(=O)Oc1ccccc1C(=O)O | CC(=O)Oc1ccccc1C(=O)O | bitter | chemtastes_db |
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O | COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O | bitter | chemtastes_db |
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | bitter | chemtastes_db |
CC1OC(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(COC7OC(CO)C(O)C(O)C7O)O6)C(C)C54)C3)OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O | CC1OC(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(COC7OC(CO)C(O)C(O)C7O)O6)C(C)C54)C3)OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O | bitter | chemtastes_db |
CC1OC(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(COC7OC(CO)C(O)C(O)C7O)O6)C(C)C54)C3)OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C(O)C(O)C1O | CC1OC(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(COC7OC(CO)C(O)C(O)C7O)O6)C(C)C54)C3)OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C(O)C(O)C1O | bitter | chemtastes_db |
O=C(C=Cc1ccc(O)c(O)c1)Nc1ccccc1C(=O)O | O=C(C=Cc1ccc(O)c(O)c1)Nc1ccccc1C(=O)O | bitter | chemtastes_db |
COc1cc(C=CC(=O)Nc2ccccc2C(=O)O)ccc1O | COc1cc(C=CC(=O)Nc2ccccc2C(=O)O)ccc1O | bitter | chemtastes_db |
O=C(C=Cc1ccc(O)cc1)Nc1ccccc1C(=O)O | O=C(C=Cc1ccc(O)cc1)Nc1ccccc1C(=O)O | bitter | chemtastes_db |
COc1cc(C=CC(=O)Nc2ccccc2C(=O)O)cc(OC)c1O | COc1cc(C=CC(=O)Nc2ccccc2C(=O)O)cc(OC)c1O | bitter | chemtastes_db |
O=C(C=Cc1ccc(O)c(O)c1)Nc1ccc(O)cc1C(=O)O | O=C(C=Cc1ccc(O)c(O)c1)Nc1ccc(O)cc1C(=O)O | bitter | chemtastes_db |
COc1cc(C=CC(=O)Nc2ccc(O)cc2C(=O)O)ccc1O | COc1cc(C=CC(=O)Nc2ccc(O)cc2C(=O)O)ccc1O | bitter | chemtastes_db |
O=C(C=Cc1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O | O=C(C=Cc1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O | bitter | chemtastes_db |
COc1cc(C=CC(=O)Nc2ccc(O)cc2C(=O)O)cc(OC)c1O | COc1cc(C=CC(=O)Nc2ccc(O)cc2C(=O)O)cc(OC)c1O | bitter | chemtastes_db |
C=CCCCCCCCCCCCC(O)CC(O)CO | C=CCCCCCCCCCCCC(O)CC(O)CO | bitter | chemtastes_db |
C#CCCCCCCCCCCCC(O)CC(O)CO | C#CCCCCCCCCCCCC(O)CC(O)CO | bitter | chemtastes_db |
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | bitter | chemtastes_db |
CCN(CC)C(=O)CSc1ccc(Cl)nn1 | CCN(CC)C(=O)CSc1ccc(Cl)nn1 | bitter | chemtastes_db |
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)NCCC21 | C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)NCCC21 | bitter | chemtastes_db |
CCC1(CC)C(=O)NC(=O)NC1=O | CCC1(CC)C(=O)NC(=O)NC1=O | bitter | chemtastes_db |
O=Cc1ccccc1 | O=Cc1ccccc1 | bitter | chemtastes_db |
NC(=O)c1ccccc1 | NC(=O)c1ccccc1 | bitter | chemtastes_db |
O=C(O)C(O)(c1ccccc1)c1ccccc1 | O=C(O)C(O)(c1ccccc1)c1ccccc1 | bitter | chemtastes_db |
O=C(c1ccccc1)C(O)c1ccccc1 | O=C(c1ccccc1)C(O)c1ccccc1 | bitter | chemtastes_db |
COc1c2ccoc2cc2oc(=O)ccc12 | COc1c2ccoc2cc2oc(=O)ccc12 | bitter | chemtastes_db |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | bitter | chemtastes_db |
COc1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 | COc1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 | bitter | chemtastes_db |
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 | COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 | bitter | chemtastes_db |
COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 | COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 | bitter | chemtastes_db |
CC(=O)OC1CC2(O)C3CCC4CC(OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1 | CC(=O)OC1CC2(O)C3CCC4CC(OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1 | bitter | chemtastes_db |
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O | C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O | bitter | chemtastes_db |
C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O | C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O | bitter | chemtastes_db |
CCCC(CC)NC(=O)C(N)CC(=O)O | CCCC(CC)NC(=O)C(N)CC(=O)O | bitter | chemtastes_db |
O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O | O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O | bitter | chemtastes_db |
CCCCC1(CC)C(=O)NC(=O)NC1=O | CCCCC1(CC)C(=O)NC(=O)NC1=O | bitter | chemtastes_db |
CCCCOC(=O)CCC(C)=O | CCCCOC(=O)CCC(C)=O | bitter | chemtastes_db |
O=C(O)C=Cc1ccc(O)c(O)c1 | O=C(O)C=Cc1ccc(O)c(O)c1 | bitter | chemtastes_db |
CCOC(=O)C=Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1 | CCOC(=O)C=Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1 | bitter | chemtastes_db |
Cn1c(=O)c2c(ncn2C)n(C)c1=O | Cn1c(=O)c2c(ncn2C)n(C)c1=O | bitter | chemtastes_db |
O=Cc1ccc2n1CC1(CC(O)C(O)CO1)OC2 | O=Cc1ccc2n1CC1(CC(O)C(O)CO1)OC2 | bitter | chemtastes_db |
O=C1CCCCCN1 | O=C1CCCCCN1 | bitter | chemtastes_db |
CCOC(=O)n1ccn(C)c1=S | CCOC(=O)n1ccn(C)c1=S | bitter | chemtastes_db |
CCCC(C)(COC(N)=O)COC(=O)NC(C)C | CCCC(C)(COC(N)=O)COC(=O)NC(C)C | bitter | chemtastes_db |
CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1CC2OC3=O | CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1CC2OC3=O | bitter | chemtastes_db |
CC(=O)OC1CC2(C)C(CCC(O)C2(C)O)C(C=O)(CC(O)c2ccoc2)C1C | CC(=O)OC1CC2(C)C(CCC(O)C2(C)O)C(C=O)(CC(O)c2ccoc2)C1C | bitter | chemtastes_db |
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1 | COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1 | bitter | chemtastes_db |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21 | CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21 | bitter | chemtastes_db |
CCOCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2 | CCOCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2 | bitter | chemtastes_db |
O=C(C=Cc1ccccc1)c1ccccc1 | O=C(C=Cc1ccccc1)c1ccccc1 | bitter | chemtastes_db |
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | bitter | chemtastes_db |
OC(O)C(Cl)(Cl)Cl | OC(O)C(Cl)(Cl)Cl | bitter | chemtastes_db |
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | bitter | chemtastes_db |
O=C(C(Cl)Cl)N(CCO)Cc1ccc(Cl)cc1Cl | O=C(C(Cl)Cl)N(CCO)Cc1ccc(Cl)cc1Cl | bitter | chemtastes_db |
CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl | CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl | bitter | chemtastes_db |
NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 | NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 | bitter | chemtastes_db |
COC(CNC(N)=O)C[Hg]Cl | COC(CNC(N)=O)C[Hg]Cl | bitter | chemtastes_db |
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | bitter | chemtastes_db |
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 | CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 | bitter | chemtastes_db |
CC(C1CCC2C3CCC4CC(N)CCC4(C)C3CCC21C)N(C)C | CC(C1CCC2C3CCC4CC(N)CCC4(C)C3CCC21C)N(C)C | bitter | chemtastes_db |
O=C1c2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2C(=O)c2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c21 | O=C1c2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2C(=O)c2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c21 | bitter | chemtastes_db |
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 | O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 | bitter | chemtastes_db |
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O | COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O | bitter | chemtastes_db |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 | C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 | bitter | chemtastes_db |
O=C(O)c1cc(-c2ccccc2)nc2ccccc12 | O=C(O)c1cc(-c2ccccc2)nc2ccccc12 | bitter | chemtastes_db |
CC(C(O)c1ccccc1)N(C)CC=Cc1ccccc1 | CC(C(O)c1ccccc1)N(C)CC=Cc1ccccc1 | bitter | chemtastes_db |
OCC=Cc1ccccc1 | OCC=Cc1ccccc1 | bitter | chemtastes_db |
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | bitter | chemtastes_db |
CC(C)CCCCCCCC=CC(=O)O | CC(C)CCCCCCCC=CC(=O)O | bitter | chemtastes_db |
CCC(C)C(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O | CCC(C)C(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O | bitter | chemtastes_db |
CCC(C)C(=O)C1=C(O)C(O)(C(=O)C=CC(C)C)C(CC=C(C)C)C1=O | CCC(C)C(=O)C1=C(O)C(O)(C(=O)C=CC(C)C)C(CC=C(C)C)C1=O | bitter | chemtastes_db |
CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)C1(O)C(=O)C=CC(C)C | CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)C1(O)C(=O)C=CC(C)C | bitter | chemtastes_db |
CC(C)=CCC1C(=O)C(C(=O)CC(C)C)=C(O)C1(O)C(=O)C=CC(C)C | CC(C)=CCC1C(=O)C(C(=O)CC(C)C)=C(O)C1(O)C(=O)C=CC(C)C | bitter | chemtastes_db |
CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)C1O | CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)C1O | bitter | chemtastes_db |
O=C1CNC(=O)C(Cc2ccccc2)N1 | O=C1CNC(=O)C(Cc2ccccc2)N1 | bitter | chemtastes_db |
O=C1NCC(=O)N2CCCC12 | O=C1NCC(=O)N2CCCC12 | bitter | chemtastes_db |
CC1NC(=O)CNC1=O | CC1NC(=O)CNC1=O | bitter | chemtastes_db |
CCC(C)C1NC(=O)C(C)NC1=O | CCC(C)C1NC(=O)C(C)NC1=O | bitter | chemtastes_db |
CC(C)CC1NC(=O)C(C)NC1=O | CC(C)CC1NC(=O)C(C)NC1=O | bitter | chemtastes_db |
CC1NC(=O)C(Cc2ccccc2)NC1=O | CC1NC(=O)C(Cc2ccccc2)NC1=O | bitter | chemtastes_db |
CC1NC(=O)C2CCCN2C1=O | CC1NC(=O)C2CCCN2C1=O | bitter | chemtastes_db |
CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O | CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O | bitter | chemtastes_db |
CC1NC(=O)C(C(C)C)NC1=O | CC1NC(=O)C(C(C)C)NC1=O | bitter | chemtastes_db |
NC(=O)CC1NC(=O)C(Cc2ccccc2)NC1=O | NC(=O)CC1NC(=O)C(Cc2ccccc2)NC1=O | bitter | chemtastes_db |
O=C(O)CC1NC(=O)C(Cc2ccccc2)NC1=O | O=C(O)CC1NC(=O)C(Cc2ccccc2)NC1=O | bitter | chemtastes_db |
CCC(C)C1NC(=O)C(Cc2ccccc2)NC1=O | CCC(C)C1NC(=O)C(Cc2ccccc2)NC1=O | bitter | chemtastes_db |
CCC(C)C1NC(=O)C2CCCN2C1=O | CCC(C)C1NC(=O)C2CCCN2C1=O | bitter | chemtastes_db |
CC(C)CC1NC(=O)CNC1=O | CC(C)CC1NC(=O)CNC1=O | bitter | chemtastes_db |
CC(C)CC1NC(=O)C(Cc2ccccc2)NC1=O | CC(C)CC1NC(=O)C(Cc2ccccc2)NC1=O | bitter | chemtastes_db |
CC(C)CC1NC(=O)C2CCCN2C1=O | CC(C)CC1NC(=O)C2CCCN2C1=O | bitter | chemtastes_db |
O=C1NC(Cc2ccccc2)C(=O)N2CCCC12 | O=C1NC(Cc2ccccc2)C(=O)N2CCCC12 | bitter | chemtastes_db |
O=C1NC(Cc2ccccc2)C(=O)NC1CO | O=C1NC(Cc2ccccc2)C(=O)NC1CO | bitter | chemtastes_db |