Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
CCC(C(=O)O)=C(C)C(=O)O | CCC(C(=O)O)=C(C)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1CCC[C@H]1C(=O)O | O=C(O)[C@H]1CCC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1CCC[C@H]1C(=O)O | O=C(O)[C@@H]1CCC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
CC1(C(=O)O)CC1(C)C(=O)O | CC1(C(=O)O)CC1(C)C(=O)O | sour | IUPAC Dissocation Constants |
CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O | CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCC1CCOC1=O | O=C(O)CCC1CCOC1=O | sour | IUPAC Dissocation Constants |
CCCC/C=C\C(=O)O | CCCC/C=C\C(=O)O | sour | IUPAC Dissocation Constants |
CCCC/C=C/C(=O)O | CCCC/C=C/C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C1(O)CCCCC1 | O=C(O)C1(O)CCCCC1 | sour | IUPAC Dissocation Constants |
O=C(O)C1CCCCC1O | O=C(O)C1CCCCC1O | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1CC[C@H](O)CC1 | O=C(O)[C@H]1CC[C@H](O)CC1 | sour | IUPAC Dissocation Constants |
CCOC(=O)C(CC)C(=O)O | CCOC(=O)C(CC)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCCCCC(=O)O | O=C(O)CCCCCC(=O)O | sour | IUPAC Dissocation Constants |
CC(C)(CC(=O)O)CC(=O)O | CC(C)(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CC(C)(C)C(C(=O)O)C(=O)O | CC(C)(C)C(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CCC(CC)(C(=O)O)C(=O)O | CCC(CC)(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CCOC(=O)C(C)(C)C(=O)O | CCOC(=O)C(C)(C)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C1CC(O)C(O)C(O)C1 | O=C(O)C1CC(O)C(O)C(O)C1 | sour | IUPAC Dissocation Constants |
CC(OC(C)(C)C(=O)O)C(=O)O | CC(OC(C)(C)C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CCCC(C)(C)C(=O)O | CCCC(C)(C)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1c(F)c(F)c(O)c(F)c1F | O=C(O)c1c(F)c(F)c(O)c(F)c1F | sour | IUPAC Dissocation Constants |
O=c1c(Br)cc(Br)cc(Br)c1O | O=c1c(Br)cc(Br)cc(Br)c1O | sour | IUPAC Dissocation Constants |
O=Cc1cc(Cl)c(O)c(Cl)c1 | O=Cc1cc(Cl)c(O)c(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(Cl)c1Cl | O=C(O)c1cccc(Cl)c1Cl | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(Cl)cc1Cl | O=C(O)c1ccc(Cl)cc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(Cl)ccc1Cl | O=C(O)c1cc(Cl)ccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(Cl)c(Cl)c1 | O=C(O)c1ccc(Cl)c(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(Cl)cc(Cl)c1 | O=C(O)c1cc(Cl)cc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=c1ccc(Br)cc(Br)c1O | O=c1ccc(Br)cc(Br)c1O | sour | IUPAC Dissocation Constants |
O=c1c(Br)cccc(Br)c1O | O=c1c(Br)cccc(Br)c1O | sour | IUPAC Dissocation Constants |
N#Cc1cc([N+](=O)[O-])ccc1O | N#Cc1cc([N+](=O)[O-])ccc1O | sour | IUPAC Dissocation Constants |
N#Cc1c(O)cccc1[N+](=O)[O-] | N#Cc1c(O)cccc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O | O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(Cl)cc(Cl)c1O | O=C(O)c1cc(Cl)cc(Cl)c1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(Br)cc(Br)c1O | O=C(O)c1cc(Br)cc(Br)c1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(I)cc(I)c1O | O=C(O)c1cc(I)cc(I)c1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O | O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O | sour | IUPAC Dissocation Constants |
O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O | O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O | sour | IUPAC Dissocation Constants |
O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
N#Cc1ccccc1O | N#Cc1ccccc1O | sour | IUPAC Dissocation Constants |
O=Cc1ccc(O)cc1Cl | O=Cc1ccc(O)cc1Cl | sour | IUPAC Dissocation Constants |
O=Cc1cccc(Cl)c1O | O=Cc1cccc(Cl)c1O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccccc1Cl | O=C(O)c1ccccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(Cl)c1 | O=C(O)c1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(Cl)cc1 | O=C(O)c1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=c1ccc(Cl)ccc1O | O=c1ccc(Cl)ccc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(Br)c1 | O=C(O)c1cccc(Br)c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(Br)cc1 | O=C(O)c1ccc(Br)cc1 | sour | IUPAC Dissocation Constants |
O=c1ccccc(Br)c1O | O=c1ccccc(Br)c1O | sour | IUPAC Dissocation Constants |
O=c1cccc(Br)cc1O | O=c1cccc(Br)cc1O | sour | IUPAC Dissocation Constants |
O=c1ccc(Br)ccc1O | O=c1ccc(Br)ccc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(I)cc1 | O=C(O)c1ccc(I)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(F)c1 | O=C(O)c1cccc(F)c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(F)cc1 | O=C(O)c1ccc(F)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1c(O)cccc1Cl | O=C(O)c1c(O)cccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(Cl)ccc1O | O=C(O)c1cc(Cl)ccc1O | sour | IUPAC Dissocation Constants |
O=C(OO)c1ccccc1Cl | O=C(OO)c1ccccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(Br)c1O | O=C(O)c1cccc(Br)c1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(Br)ccc1O | O=C(O)c1cc(Br)ccc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(Br)cc1O | O=C(O)c1ccc(Br)cc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(I)c1O | O=C(O)c1cccc(I)c1O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(I)cc1O | O=C(O)c1ccc(I)cc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(I)ccc1O | O=C(O)c1cc(I)ccc1O | sour | IUPAC Dissocation Constants |
O=Cc1cccc([N+](=O)[O-])c1O | O=Cc1cccc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
O=Cc1cc([N+](=O)[O-])ccc1O | O=Cc1cc([N+](=O)[O-])ccc1O | sour | IUPAC Dissocation Constants |
O=Cc1ccc([N+](=O)[O-])c(O)c1 | O=Cc1ccc([N+](=O)[O-])c(O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccccc1[N+](=O)[O-] | O=C(O)c1ccccc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc([N+](=O)[O-])c1 | O=C(O)c1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc([N+](=O)[O-])cc1 | O=C(O)c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
O=c1ccc([N+](=O)[O-])ccc1O | O=c1ccc([N+](=O)[O-])ccc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cccnc1C(=O)O | O=C(O)c1cccnc1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccncc1C(=O)O | O=C(O)c1ccncc1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc([N+](=O)[O-])c1O | O=C(O)c1cccc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc([N+](=O)[O-])cc1O | O=C(O)c1ccc([N+](=O)[O-])cc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc([N+](=O)[O-])ccc1O | O=C(O)c1cc([N+](=O)[O-])ccc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1c(O)cccc1[N+](=O)[O-] | O=C(O)c1c(O)cccc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(=O)cc(C(=O)O)[nH]1 | O=C(O)c1cc(=O)cc(C(=O)O)[nH]1 | sour | IUPAC Dissocation Constants |
O=c1[nH]c2ccccc2s1 | O=c1[nH]c2ccccc2s1 | sour | IUPAC Dissocation Constants |
Cc1nc2cnc[nH]c-2nc1=O | Cc1nc2cnc[nH]c-2nc1=O | sour | IUPAC Dissocation Constants |
O=c1cccccc1S | O=c1cccccc1S | sour | IUPAC Dissocation Constants |
Cc1[nH]c(=O)[nH]c2nc(=O)cnc1-2 | Cc1[nH]c(=O)[nH]c2nc(=O)cnc1-2 | sour | IUPAC Dissocation Constants |
Cn1cnc2ncc(=O)[nH]c2c1=O | Cn1cnc2ncc(=O)[nH]c2c1=O | sour | IUPAC Dissocation Constants |
Cn1cnc2[nH]c(=O)cnc2c1=O | Cn1cnc2[nH]c(=O)cnc2c1=O | sour | IUPAC Dissocation Constants |
Cc1nc2c(=O)[nH]cnc2[nH]c1=O | Cc1nc2c(=O)[nH]cnc2[nH]c1=O | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(S)c1 | O=C(O)c1cccc(S)c1 | sour | IUPAC Dissocation Constants |
Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21 | Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21 | sour | IUPAC Dissocation Constants |
Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21 | Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21 | sour | IUPAC Dissocation Constants |
Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O | Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O | sour | IUPAC Dissocation Constants |
Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O | Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O | sour | IUPAC Dissocation Constants |
Nc1cc(C(=O)O)cc([N+](=O)[O-])c1 | Nc1cc(C(=O)O)cc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21 | Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21 | sour | IUPAC Dissocation Constants |
Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O | Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O | sour | IUPAC Dissocation Constants |
Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21 | Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21 | sour | IUPAC Dissocation Constants |
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
S=c1nn[nH]n1-c1ccccc1 | S=c1nn[nH]n1-c1ccccc1 | sour | IUPAC Dissocation Constants |
Cn1c(N)nc(=O)c2nccnc21 | Cn1c(N)nc(=O)c2nccnc21 | sour | IUPAC Dissocation Constants |
Cn1c(N)nc2nccnc2c1=O | Cn1c(N)nc2nccnc2c1=O | sour | IUPAC Dissocation Constants |
COc1ccc(O)c(N=O)c1 | COc1ccc(O)c(N=O)c1 | sour | IUPAC Dissocation Constants |