Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 6
values |
|---|---|---|---|---|
Cc1ccc2ccccc2c1C(=O)O | Cc1ccc2ccccc2c1C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1cc(C(=O)O)c2ccccc2c1 | Cc1cc(C(=O)O)c2ccccc2c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COc1ccc(C(=O)O)c2ccccc12 | COc1ccc(C(=O)O)c2ccccc12 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COc1cc2ccccc2cc1C(=O)O | COc1cc2ccccc2cc1C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
C[C@@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1 | C[C@@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
C[C@@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1 | C[C@@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(=CC(=O)O)c1cc(C)cc(C)c1O | CC(=CC(=O)O)c1cc(C)cc(C)c1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(CC(=O)O)(Cc1ccccc1)C(=O)O | CC(CC(=O)O)(Cc1ccccc1)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC(=O)O)(C(=O)O)c1ccccc1 | CCC(CC(=O)O)(C(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC(=O)C(C)(CC(=O)O)c1ccccc1 | COC(=O)C(C)(CC(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC(=O)CC(C)(C(=O)O)c1ccccc1 | COC(=O)CC(C)(C(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(CC(=O)O)(CC(=O)O)c1ccccc1 | CC(CC(=O)O)(CC(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(CCCC(=O)O)c1ccccc1 | CC(CCCC(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCCc1ccc(C(O)C(=O)O)cc1 | CCCCc1ccc(C(O)C(=O)O)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCC(=O)c1c(O)oc(CCC)cc1=O | CCCC(=O)c1c(O)oc(CCC)cc1=O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1 | O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1 | CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C | CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O | CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCCCCCCCCCC(=O)O | CCCCCCCCCCCC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1 | O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)c1cc(=O)cc(-c2ccccc2)s1 | O=C(O)c1cc(=O)cc(-c2ccccc2)s1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)C(=O)C=S1SCC=C1c1ccccc1 | O=C(O)C(=O)C=S1SCC=C1c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1 | O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(-c2ccccc2)cc1O | O=[N+]([O-])c1ccc(-c2ccccc2)cc1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=[N+]([O-])c1cc(-c2ccccc2)ccc1O | O=[N+]([O-])c1cc(-c2ccccc2)ccc1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1 | O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-] | Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-] | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O | O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 | CC(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O | O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1 | O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1 | CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1 | COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC(=O)CC(C)(C(=O)O)c1ccc([N+](=O)[O-])cc1 | COC(=O)CC(C)(C(=O)O)c1ccc([N+](=O)[O-])cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O | CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)(C)c1ccc(SCC(=O)O)cc1 | CC(C)(C)c1ccc(SCC(=O)O)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)(C)c1ccc(S(=O)CC(=O)O)cc1 | CC(C)(C)c1ccc([S+]([O-])CC(=O)O)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1 | CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O | CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1C=CC(=Nc2c(Cl)cc(O)cc2Cl)C=C1 | O=C1C=CC(=Nc2c(Cl)cc(O)cc2Cl)C=C1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1 | O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1 | O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1 | O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CN(C)Cc1cc(Cl)cc(CN(C)C)c1O | CN(C)Cc1cc(Cl)cc(CN(C)C)c1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CN(C)Cc1cc(F)cc(CN(C)C)c1O | CN(C)Cc1cc(F)cc(CN(C)C)c1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1cc2ccccc2c(C(=O)O)c1C | Cc1cc2ccccc2c(C(=O)O)c1C | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC(=O)CC(C)(Cc1ccccc1)C(=O)O | COC(=O)CC(C)(Cc1ccccc1)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC(=O)OC)(C(=O)O)c1ccccc1 | CCC(CC(=O)OC)(C(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC(=O)O)(CC(=O)O)c1ccccc1 | CCC(CC(=O)O)(CC(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC(=O)O)(C(=O)OC)c1ccccc1 | CCC(CC(=O)O)(C(=O)OC)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CCCCCCc1ccccc1 | O=C(O)CCCCCCc1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C | COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC | CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cn1c(=O)c2ncc(=O)[nH]c2n(-c2ccccc2)c1=O | Cn1c(=O)c2ncc(=O)[nH]c2n(-c2ccccc2)c1=O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1 | O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)c1ccccc1Nc1ccccc1 | O=C(O)c1ccccc1Nc1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Nc1ccc(NC(=O)c2ccccc2)cc1 | Nc1ccc(NC(=O)c2ccccc2)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=[As](O)(Cc1ccccc1)c1ccccc1 | O=[As](O)(Cc1ccccc1)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1 | NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O | CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1 | CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O | CCC(CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC(=O)CC(C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O | COC(=O)CC(C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1 | COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1 | CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O | NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O | N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1cc(CN(C)C)c(O)c(CN(C)C)c1 | Cc1cc(CN(C)C)c(O)c(CN(C)C)c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COc1cc(CN(C)C)c(O)c(CN(C)C)c1 | COc1cc(CN(C)C)c(O)c(CN(C)C)c1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O | O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 | O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)c1ccccc1C(=O)c1ccccc1 | O=C(O)c1ccccc1C(=O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O | CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O | CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O | CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCC(CC(=O)O)(CC(=O)O)c1ccccc1 | CCCC(CC(=O)O)(CC(=O)O)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CCCCCCCCCCCCCC(=O)O | CCCCCCCCCCCCCC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-] | O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-] | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CP(=O)(c1ccccc1)c1ccccc1 | O=C(O)CP(=O)(c1ccccc1)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
NNC(=O)C(c1ccccc1)c1ccccc1 | NNC(=O)C(c1ccccc1)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1 | Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COc1ccc(C(=O)Nc2ccc(N)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(N)cc2)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O | NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1 | CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1 | O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O | CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 | CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1 | Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
COC1=C(C2C(=O)C=C(C)C(=O)C2O)C(=O)C=C(C)C1=O | COC1=C(C2C(=O)C=C(C)C(=O)C2O)C(=O)C=C(C)C1=O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1 | O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1 | CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1 | CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O | O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |
O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1 | O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1 | sour | pKa between 2 and 7 | IUPAC Dissocation Constants |