Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
O=C(O)CCc1ccccc1 | O=C(O)CCc1ccccc1 | sour | IUPAC Dissocation Constants |
COc1ccc(CC(=O)O)cc1 | COc1ccc(CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C)c(C(=O)O)c1O | Cc1ccc(C)c(C(=O)O)c1O | sour | IUPAC Dissocation Constants |
COc1ccc(C)cc1C(=O)O | COc1ccc(C)cc1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCc1ccccc1O | O=C(O)CCc1ccccc1O | sour | IUPAC Dissocation Constants |
O=C(O)CCOc1ccccc1 | O=C(O)CCOc1ccccc1 | sour | IUPAC Dissocation Constants |
COc1ccccc1C(O)C(=O)O | COc1ccccc1C(O)C(=O)O | sour | IUPAC Dissocation Constants |
COc1ccc(C(O)C(=O)O)cc1 | COc1ccc(C(O)C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
COc1cc(CC(=O)O)ccc1O | COc1cc(CC(=O)O)ccc1O | sour | IUPAC Dissocation Constants |
CCOc1ccc(C(=O)O)c(O)c1 | CCOc1ccc(C(=O)O)c(O)c1 | sour | IUPAC Dissocation Constants |
COc1cccc(C(=O)O)c1OC | COc1cccc(C(=O)O)c1OC | sour | IUPAC Dissocation Constants |
COc1ccc(C(=O)O)c(OC)c1 | COc1ccc(C(=O)O)c(OC)c1 | sour | IUPAC Dissocation Constants |
COc1cccc(OC)c1C(=O)O | COc1cccc(OC)c1C(=O)O | sour | IUPAC Dissocation Constants |
COc1cc(OC)cc(C(=O)O)c1 | COc1cc(OC)cc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)C1C2C=CC(C2)C1C(=O)O | O=C(O)C1C2C=CC(C2)C1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCc1ccc(O)c(O)c1 | O=C(O)CCc1ccc(O)c(O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)C12CCC(C(=O)O)(CC1)C2 | O=C(O)C12CCC(C(=O)O)(CC1)C2 | sour | IUPAC Dissocation Constants |
O=C(O)C1C2CCC(C2)C1C(=O)O | O=C(O)C1C2CCC(C2)C1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C12CCC(CC1)CC2 | O=C(O)C12CCC(CC1)CC2 | sour | IUPAC Dissocation Constants |
O=C(O)CCCC1CCCC1=O | O=C(O)CCCC1CCCC1=O | sour | IUPAC Dissocation Constants |
CC(=O)C1CC(C(=O)O)C1(C)C | CC(=O)C1CC(C(=O)O)C1(C)C | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1CCCCC[C@H]1C(=O)O | O=C(O)[C@H]1CCCCC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1CCCCC[C@H]1C(=O)O | O=C(O)[C@@H]1CCCCC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
COC(=O)[C@H]1CC[C@H](C(=O)O)CC1 | COC(=O)[C@H]1CC[C@H](C(=O)O)CC1 | sour | IUPAC Dissocation Constants |
CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O | CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O | sour | IUPAC Dissocation Constants |
CC[C@@]1(C(=O)O)C[C@@]1(CC)C(=O)O | CC[C@@]1(C(=O)O)C[C@@]1(CC)C(=O)O | sour | IUPAC Dissocation Constants |
CCOC(=O)C(CC)(CC)C(=O)O | CCOC(=O)C(CC)(CC)C(=O)O | sour | IUPAC Dissocation Constants |
COC(=O)C(C)(C)C(C)(C)C(=O)O | COC(=O)C(C)(C)C(C)(C)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCCCCCCC(=O)O | O=C(O)CCCCCCCC(=O)O | sour | IUPAC Dissocation Constants |
CCC(CC)(CC(=O)O)CC(=O)O | CCC(CC)(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CC(C)C(C)(CC(=O)O)CC(=O)O | CC(C)C(C)(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CCCCC(CC)(C(=O)O)C(=O)O | CCCCC(CC)(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CC(C)C(C(=O)O)(C(=O)O)C(C)C | CC(C)C(C(=O)O)(C(=O)O)C(C)C | sour | IUPAC Dissocation Constants |
CCCC(CCC)(C(=O)O)C(=O)O | CCCC(CCC)(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1cnc2ccccc2n1 | O=C(O)c1cnc2ccccc2n1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc2nccnc12 | O=C(O)c1cccc2nccnc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc2nccnc2c1 | O=C(O)c1ccc2nccnc2c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1nc2ccccc2nc1O | O=C(O)c1nc2ccccc2nc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1c[nH]c2ccccc12 | O=C(O)c1c[nH]c2ccccc12 | sour | IUPAC Dissocation Constants |
O=c1cc(-c2ccccc2)[nH]o1 | O=c1cc(-c2ccccc2)[nH]o1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cn(-c2ccccc2)nn1 | O=C(O)c1cn(-c2ccccc2)nn1 | sour | IUPAC Dissocation Constants |
O=C(O)C=C(Cl)c1ccccc1 | O=C(O)C=C(Cl)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)/C=C/c1ccccc1Br | O=C(O)/C=C/c1ccccc1Br | sour | IUPAC Dissocation Constants |
O=C(O)/C=C/c1ccccc1F | O=C(O)/C=C/c1ccccc1F | sour | IUPAC Dissocation Constants |
N#Cc1ccc(OCC(=O)O)cc1 | N#Cc1ccc(OCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)/C=C\c1cc(Br)ccc1O | O=C(O)/C=C\c1cc(Br)ccc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(C=C[N+](=O)[O-])c1 | O=C(O)c1cccc(C=C[N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(C=C[N+](=O)[O-])cc1 | O=C(O)c1ccc(C=C[N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
O=C1CCc2c([N+](=O)[O-])ccc(O)c21 | O=C1CCc2c([N+](=O)[O-])ccc(O)c21 | sour | IUPAC Dissocation Constants |
O=C1CCc2ccc([N+](=O)[O-])c(O)c21 | O=C1CCc2ccc([N+](=O)[O-])c(O)c21 | sour | IUPAC Dissocation Constants |
N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1 | N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)/C=C\c1cc([N+](=O)[O-])ccc1O | O=C(O)/C=C\c1cc([N+](=O)[O-])ccc1O | sour | IUPAC Dissocation Constants |
O=C1CC=NN1c1ccccc1 | O=C1CC=NN1c1ccccc1 | sour | IUPAC Dissocation Constants |
CCOC(=O)c1nc2cnc[nH]c-2nc1=O | CCOC(=O)c1nc2cnc[nH]c-2nc1=O | sour | IUPAC Dissocation Constants |
CC(Oc1ccc(Cl)cc1Cl)C(=O)O | CC(Oc1ccc(Cl)cc1Cl)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCOc1ccc(Cl)cc1Cl | O=C(O)CCOc1ccc(Cl)cc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccccc1C(=O)O | O=C(O)CSc1ccccc1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CSc1cccc(C(=O)O)c1 | O=C(O)CSc1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccc(C(=O)O)cc1 | O=C(O)CSc1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O | Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O | sour | IUPAC Dissocation Constants |
O=C(O)CCc1ccc(Cl)cc1 | O=C(O)CCc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CCc1ccccc1Br | O=C(O)CCc1ccccc1Br | sour | IUPAC Dissocation Constants |
O=C(O)CCc1ccccc1F | O=C(O)CCc1ccccc1F | sour | IUPAC Dissocation Constants |
O=C1C2C3C=CC(C3)C2C(=O)N1O | O=C1C2C3C=CC(C3)C2C(=O)N1O | sour | IUPAC Dissocation Constants |
CC(=O)Nc1cccc(C(=O)O)c1 | CC(=O)Nc1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
Nc1ccc(O)c(/C=C\C(=O)O)c1 | Nc1ccc(O)c(/C=C\C(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1cc(Cl)ccc1OCC(=O)O | Cc1cc(Cl)ccc1OCC(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CNC(=O)c1ccccc1O | O=C(O)CNC(=O)c1ccccc1O | sour | IUPAC Dissocation Constants |
O=C(O)CCc1cccc([N+](=O)[O-])c1 | O=C(O)CCc1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)CCc1ccc([N+](=O)[O-])cc1 | O=C(O)CCc1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O | Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O | sour | IUPAC Dissocation Constants |
CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1 | CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1 | sour | IUPAC Dissocation Constants |
CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1 | CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)CSCc1ccccc1 | O=C(O)CSCc1ccccc1 | sour | IUPAC Dissocation Constants |
Cc1ccccc1SCC(=O)O | Cc1ccccc1SCC(=O)O | sour | IUPAC Dissocation Constants |
Cc1cccc(SCC(=O)O)c1 | Cc1cccc(SCC(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(SCC(=O)O)cc1 | Cc1ccc(SCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
CSc1ccccc1SCC(=O)O | CSc1ccccc1SCC(=O)O | sour | IUPAC Dissocation Constants |
CSc1cccc(SCC(=O)O)c1 | CSc1cccc(SCC(=O)O)c1 | sour | IUPAC Dissocation Constants |
CSc1ccc(SCC(=O)O)cc1 | CSc1ccc(SCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1ccccc1[Se]CC(=O)O | Cc1ccccc1[Se]CC(=O)O | sour | IUPAC Dissocation Constants |
Cc1cccc([Se]CC(=O)O)c1 | Cc1cccc([Se]CC(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc([Se]CC(=O)O)cc1 | Cc1ccc([Se]CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1nc(O)nc2c1CCCC2 | O=C(O)c1nc(O)nc2c1CCCC2 | sour | IUPAC Dissocation Constants |
Cc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C | Cc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C | sour | IUPAC Dissocation Constants |
Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O | Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O | sour | IUPAC Dissocation Constants |
Cc1nc2c(=O)n(C)c(=O)[nH]c2n(C)c1=O | Cc1nc2c(=O)n(C)c(=O)[nH]c2n(C)c1=O | sour | IUPAC Dissocation Constants |
COc1ccccc1SCC(=O)O | COc1ccccc1SCC(=O)O | sour | IUPAC Dissocation Constants |
COc1cccc(SCC(=O)O)c1 | COc1cccc(SCC(=O)O)c1 | sour | IUPAC Dissocation Constants |
COc1ccc(SCC(=O)O)cc1 | COc1ccc(SCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1cccc(S(=O)CC(=O)O)c1 | Cc1cccc([S+]([O-])CC(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(S(=O)CC(=O)O)cc1 | Cc1ccc([S+]([O-])CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
COc1ccccc1[Se]CC(=O)O | COc1ccccc1[Se]CC(=O)O | sour | IUPAC Dissocation Constants |
COc1cccc([Se]CC(=O)O)c1 | COc1cccc([Se]CC(=O)O)c1 | sour | IUPAC Dissocation Constants |
COc1ccc([Se]CC(=O)O)cc1 | COc1ccc([Se]CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O | Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O | sour | IUPAC Dissocation Constants |
COc1ccc(S(=O)CC(=O)O)cc1 | COc1ccc([S+]([O-])CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1cccc(S(=O)(=O)CC(=O)O)c1 | Cc1cccc(S(=O)(=O)CC(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(S(=O)(=O)CC(=O)O)cc1 | Cc1ccc(S(=O)(=O)CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-] | O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-] | sour | IUPAC Dissocation Constants |