Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 6
values |
|---|---|---|---|---|
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1 | O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1ccccc1C(c1ccccc1C)C([N+](=O)[O-])[N+](=O)[O-] | Cc1ccccc1C(c1ccccc1C)C([N+](=O)[O-])[N+](=O)[O-] | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O | CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC | CCCCC(CC)COP(=O)(O)OCC(CC)CCCC | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O | O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1 | O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)ccc12 | Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)ccc12 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12 | O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1 | O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1 | O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3 | Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1 | CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1 | O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCCCC=CCC=CCCCCCCCC(=O)O | CCCCCC=CCC=CCCCCCCCC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1 | O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O | O=C(O)CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O | CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1 | O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1c2ccccc2C(=O)C1c1cccc2ccccc12 | O=C1c2ccccc2C(=O)C1c1cccc2ccccc12 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1 | O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O | CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C | CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1 | CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1c2ccccc2C(=O)C1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12 | O=C1c2ccccc2C(=O)C1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1 | O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |