Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
CC(C)(C)CC#CC(=O)O | CC(C)(C)CC#CC(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCC1CCCC1=O | O=C(O)CCC1CCCC1=O | sour | IUPAC Dissocation Constants |
O=C(O)CCCC1CCOC1=O | O=C(O)CCCC1CCOC1=O | sour | IUPAC Dissocation Constants |
CCC(C(=O)O)=C(CC)C(=O)O | CCC(C(=O)O)=C(CC)C(=O)O | sour | IUPAC Dissocation Constants |
CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O | CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
CC1(C)[C@@H](C(=O)O)C[C@@H]1C(=O)O | CC1(C)[C@@H](C(=O)O)C[C@@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1CCCC[C@H]1C(=O)O | O=C(O)[C@H]1CCCC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1CCCC[C@H]1C(=O)O | O=C(O)[C@@H]1CCCC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCC(CCC(=O)O)C(=O)O | O=C(O)CCC(CCC(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C1(O)CCCCCC1 | O=C(O)C1(O)CCCCCC1 | sour | IUPAC Dissocation Constants |
CO[C@H]1CC[C@H](C(=O)O)CC1 | CO[C@H]1CC[C@H](C(=O)O)CC1 | sour | IUPAC Dissocation Constants |
CC(C)(C(=O)O)C(C)(C)C(=O)O | CC(C)(C(=O)O)C(C)(C)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCCCCCC(=O)O | O=C(O)CCCCCCC(=O)O | sour | IUPAC Dissocation Constants |
CC(C)C(CC(=O)O)CC(=O)O | CC(C)C(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CCCC(CC(=O)O)CC(=O)O | CCCC(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CCC(C(=O)O)(C(=O)O)C(C)C | CCC(C(=O)O)(C(=O)O)C(C)C | sour | IUPAC Dissocation Constants |
CC(C)(OC(C)(C)C(=O)O)C(=O)O | CC(C)(OC(C)(C)C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
Cc1c(F)c(F)c(C(=O)O)c(F)c1F | Cc1c(F)c(F)c(C(=O)O)c(F)c1F | sour | IUPAC Dissocation Constants |
N#Cc1ccc(O)c(=O)cc1 | N#Cc1ccc(O)c(=O)cc1 | sour | IUPAC Dissocation Constants |
N#Cc1ccccc(=O)c1O | N#Cc1ccccc(=O)c1O | sour | IUPAC Dissocation Constants |
Cc1c(Br)cc(Br)c(O)c(=O)c1Br | Cc1c(Br)cc(Br)c(O)c(=O)c1Br | sour | IUPAC Dissocation Constants |
N#Cc1ccc(O)c(C(=O)O)c1 | N#Cc1ccc(O)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
N#Cc1ccc(C(=O)O)c(O)c1 | N#Cc1ccc(C(=O)O)c(O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccc(Cl)c(Cl)c1Cl | O=C(O)COc1ccc(Cl)c(Cl)c1Cl | sour | IUPAC Dissocation Constants |
O=C(O)COc1cc(Cl)c(Cl)cc1Cl | O=C(O)COc1cc(Cl)c(Cl)cc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(Br)c1C(=O)O | O=C(O)c1cccc(Br)c1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(Br)cc1C(=O)O | O=C(O)c1ccc(Br)cc1C(=O)O | sour | IUPAC Dissocation Constants |
CC(=O)c1cc(Cl)c(O)c(Cl)c1 | CC(=O)c1cc(Cl)c(O)c(Cl)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(Br)c(O)c(=O)c1Br | Cc1ccc(Br)c(O)c(=O)c1Br | sour | IUPAC Dissocation Constants |
Cc1cc(Br)c(O)c(=O)c(Br)c1 | Cc1cc(Br)c(O)c(=O)c(Br)c1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccc(Cl)cc1Cl | O=C(O)COc1ccc(Cl)cc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)COc1cc(Cl)ccc1Cl | O=C(O)COc1cc(Cl)ccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)COc1c(Cl)cccc1Cl | O=C(O)COc1c(Cl)cccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccc(Cl)c(Cl)c1 | O=C(O)COc1ccc(Cl)c(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C1CS(=O)(=O)c2ccccc21 | O=C1CS(=O)(=O)c2ccccc21 | sour | IUPAC Dissocation Constants |
Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21 | Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21 | sour | IUPAC Dissocation Constants |
CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(CC([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1 | O=[N+]([O-])c1ccc(CC([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
S=C1NNC(c2ccccc2)S1 | S=C1NNC(c2ccccc2)S1 | sour | IUPAC Dissocation Constants |
COc1cccc(O)c1C#N | COc1cccc(O)c1C#N | sour | IUPAC Dissocation Constants |
O=C(O)Cc1cccc(Cl)c1 | O=C(O)Cc1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)Cc1ccc(Cl)cc1 | O=C(O)Cc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(=O)c(O)c(Br)c1 | Cc1ccc(=O)c(O)c(Br)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(Br)c(O)c(=O)c1 | Cc1ccc(Br)c(O)c(=O)c1 | sour | IUPAC Dissocation Constants |
Cc1cc(=O)c(O)ccc1Br | Cc1cc(=O)c(O)ccc1Br | sour | IUPAC Dissocation Constants |
O=C(O)Cc1cccc(F)c1 | O=C(O)Cc1cccc(F)c1 | sour | IUPAC Dissocation Constants |
O=C(O)Cc1ccc(F)cc1 | O=C(O)Cc1ccc(F)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccccc1Cl | O=C(O)COc1ccccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)COc1cccc(Cl)c1 | O=C(O)COc1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccc(Cl)cc1 | O=C(O)COc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C(O)c1ccccc1Cl | O=C(O)C(O)c1ccccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)C(O)c1ccc(Cl)cc1 | O=C(O)C(O)c1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
COC(=O)c1ccc(O)c(Cl)c1 | COC(=O)c1ccc(O)c(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1cccc(Br)c1 | O=C(O)COc1cccc(Br)c1 | sour | IUPAC Dissocation Constants |
O=C(O)C(O)c1ccccc1Br | O=C(O)C(O)c1ccccc1Br | sour | IUPAC Dissocation Constants |
O=C(O)C(O)c1ccc(Br)cc1 | O=C(O)C(O)c1ccc(Br)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C(O)c1ccc(I)cc1 | O=C(O)C(O)c1ccc(I)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C(O)c1ccccc1F | O=C(O)C(O)c1ccccc1F | sour | IUPAC Dissocation Constants |
O=C(O)C(O)c1ccc(F)cc1 | O=C(O)C(O)c1ccc(F)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)Cc1cccc([N+](=O)[O-])c1 | O=C(O)Cc1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
CC(=O)c1cccc([N+](=O)[O-])c1O | CC(=O)c1cccc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
CC(=O)c1ccc(O)c([N+](=O)[O-])c1 | CC(=O)c1ccc(O)c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
COC(=O)c1ccnc(C(=O)O)c1 | COC(=O)c1ccnc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
COC(=O)c1ccc(C(=O)O)nc1 | COC(=O)c1ccc(C(=O)O)nc1 | sour | IUPAC Dissocation Constants |
COC(=O)c1cccc(C(=O)O)n1 | COC(=O)c1cccc(C(=O)O)n1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1cccc([N+](=O)[O-])c1 | O=C(O)COc1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccc([N+](=O)[O-])cc1 | O=C(O)COc1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
COc1cc([N+](=O)[O-])cc(C=O)c1O | COc1cc([N+](=O)[O-])cc(C=O)c1O | sour | IUPAC Dissocation Constants |
COc1cc(C=O)cc([N+](=O)[O-])c1O | COc1cc(C=O)cc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
COC(=O)c1ccc([N+](=O)[O-])c(O)c1 | COC(=O)c1ccc([N+](=O)[O-])c(O)c1 | sour | IUPAC Dissocation Constants |
COC(=O)c1ccc(O)c([N+](=O)[O-])c1 | COC(=O)c1ccc(O)c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
COc1cc(C(=O)O)cc([N+](=O)[O-])c1O | COc1cc(C(=O)O)cc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccccc1CC([N+](=O)[O-])[N+](=O)[O-] | O=[N+]([O-])c1ccccc1CC([N+](=O)[O-])[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1 | O=[N+]([O-])c1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
CCOC(=O)c1cc(=O)c(O)c([N+](=O)[O-])o1 | CCOC(=O)c1cc(=O)c(O)c([N+](=O)[O-])o1 | sour | IUPAC Dissocation Constants |
CC(=O)OCc1cc(=O)c(O)c([N+](=O)[O-])o1 | CC(=O)OCc1cc(=O)c(O)c([N+](=O)[O-])o1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccccc1 | O=C(O)CSc1ccccc1 | sour | IUPAC Dissocation Constants |
COC(=O)c1ccc(S)cc1 | COC(=O)c1ccc(S)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1ccccc1 | O=C(O)C[Se]c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)CC1NC(=O)Nc2nccnc21 | O=C(O)CC1NC(=O)Nc2nccnc21 | sour | IUPAC Dissocation Constants |
Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O | Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O | sour | IUPAC Dissocation Constants |
Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C | Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C | sour | IUPAC Dissocation Constants |
Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O | Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O | sour | IUPAC Dissocation Constants |
Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O | Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O | sour | IUPAC Dissocation Constants |
Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O | Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O | sour | IUPAC Dissocation Constants |
CC(=O)c1ccc(CC(=O)O)s1 | CC(=O)c1ccc(CC(=O)O)s1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)c1ccccc1 | O=C(O)C[S+]([O-])c1ccccc1 | sour | IUPAC Dissocation Constants |
CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1 | CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1 | sour | IUPAC Dissocation Constants |
CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 | CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])C(Cc1ccccc1)[N+](=O)[O-] | O=[N+]([O-])C(Cc1ccccc1)[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O | O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O | sour | IUPAC Dissocation Constants |
Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O | Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1ccccc1 | O=C(O)CS(=O)(=O)c1ccccc1 | sour | IUPAC Dissocation Constants |
CCOC(=O)c1nc(C=O)c(N)[nH]c1=O | CCOC(=O)c1nc(C=O)c(N)[nH]c1=O | sour | IUPAC Dissocation Constants |
S=C(S)NCc1ccccc1 | S=C(S)NCc1ccccc1 | sour | IUPAC Dissocation Constants |
NNC(=O)Cc1ccccc1 | NNC(=O)Cc1ccccc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)NN)cc1 | Cc1ccc(C(=O)NN)cc1 | sour | IUPAC Dissocation Constants |
CCc1c(C)nc2nc[nH]n2c1=O | CCc1c(C)nc2nc[nH]n2c1=O | sour | IUPAC Dissocation Constants |
CCCc1cc(=O)n2[nH]cnc2n1 | CCCc1cc(=O)n2[nH]cnc2n1 | sour | IUPAC Dissocation Constants |
NNC(=O)COc1ccccc1 | NNC(=O)COc1ccccc1 | sour | IUPAC Dissocation Constants |