Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
Cc1c(C(=O)O)nnn1-c1ccccc1 | Cc1c(C(=O)O)nnn1-c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1C[C@H]1c1cccc(Cl)c1 | O=C(O)[C@@H]1C[C@H]1c1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 | O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1C[C@H]1c1cccc([N+](=O)[O-])c1 | O=C(O)[C@@H]1C[C@H]1c1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1 | O=C(O)[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
NC(=O)c1ccc(O)c(/C=C\C(=O)O)c1 | NC(=O)c1ccc(O)c(/C=C\C(=O)O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1 | O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
CCOC(=O)c1nc2c(C)nc[nH]c-2nc1=O | CCOC(=O)c1nc2c(C)nc[nH]c-2nc1=O | sour | IUPAC Dissocation Constants |
O=C(O)CSC(C(=O)O)c1ccccc1 | O=C(O)CSC(C(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1 | O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1 | sour | IUPAC Dissocation Constants |
Cn1c(=O)c2nc(C(=O)O)c(=O)n(C)c2n(C)c1=O | Cn1c(=O)c2nc(C(=O)O)c(=O)n(C)c2n(C)c1=O | sour | IUPAC Dissocation Constants |
COc1nc2c(nc1C(=O)O)c(=O)n(C)c(=O)n2C | COc1nc2c(nc1C(=O)O)c(=O)n(C)c(=O)n2C | sour | IUPAC Dissocation Constants |
O=C(O)C[As](CC(=O)O)c1ccccc1 | O=C(O)C[As](CC(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)c1ccccc1O | O=C(O)CN(CC(=O)O)c1ccccc1O | sour | IUPAC Dissocation Constants |
CCOc1ccccc1[Se]CC(=O)O | CCOc1ccccc1[Se]CC(=O)O | sour | IUPAC Dissocation Constants |
CCOc1ccc([Se]CC(=O)O)cc1 | CCOc1ccc([Se]CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-] | Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
[O-][n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O | [O-][n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O | sour | IUPAC Dissocation Constants |
N#CC12CCC(C(=O)O)(CC1)CC2 | N#CC12CCC(C(=O)O)(CC1)CC2 | sour | IUPAC Dissocation Constants |
NCc1ccccc1CCC(=O)O | NCc1ccccc1CCC(=O)O | sour | IUPAC Dissocation Constants |
NCc1ccc(CCC(=O)O)cc1 | NCc1ccc(CCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=S(O)CCCCc1ccccc1 | O=S(O)CCCCc1ccccc1 | sour | IUPAC Dissocation Constants |
C[Si](C)(C)c1cccc(C(=O)O)c1 | C[Si](C)(C)c1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
C[Si](C)(C)c1ccc(C(=O)O)cc1 | C[Si](C)(C)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O | O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O | sour | IUPAC Dissocation Constants |
CC(C)(O)CCNc1ncnc2nc[nH]c12 | CC(C)(O)CCNc1ncnc2nc[nH]c12 | sour | IUPAC Dissocation Constants |
Nc1c(C(=O)O)ncn1C1CCCCC1 | Nc1c(C(=O)O)ncn1C1CCCCC1 | sour | IUPAC Dissocation Constants |
CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | sour | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1 | O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1 | sour | IUPAC Dissocation Constants |
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CN(C)C12CCC(C(=O)O)(CC1)C2 | CN(C)C12CCC(C(=O)O)(CC1)C2 | sour | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)C1CCCCC1 | O=C(O)CN(CC(=O)O)C1CCCCC1 | sour | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)C1CCCCC1O | O=C(O)CN(CC(=O)O)C1CCCCC1O | sour | IUPAC Dissocation Constants |
CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-] | CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
CCCCOP(=O)(CC(=O)O)OCCCC | CCCCOP(=O)(CC(=O)O)OCCCC | sour | IUPAC Dissocation Constants |
CC1=NOC(=O)C1=NNc1ccccc1Cl | CC1=NOC(=O)C1=NNc1ccccc1Cl | sour | IUPAC Dissocation Constants |
CC1=NOC(=O)C1=NNc1cccc(Cl)c1 | CC1=NOC(=O)C1=NNc1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
CC1=NOC(=O)C1=NNc1ccc(Cl)cc1 | CC1=NOC(=O)C1=NNc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc2cccccc1-2 | O=C(O)c1ccc2cccccc1-2 | sour | IUPAC Dissocation Constants |
O=Cc1ccc(O)c2ccccc12 | O=Cc1ccc(O)c2ccccc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc2ccccc12 | O=C(O)c1cccc2ccccc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc2ccccc2c1 | O=C(O)c1ccc2ccccc2c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(O)cc2ccccc12 | O=C(O)c1cc(O)cc2ccccc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1cc2ccccc2cc1O | O=C(O)c1cc2ccccc2cc1O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(O)c2ccccc2c1 | O=C(O)c1cc(O)c2ccccc2c1 | sour | IUPAC Dissocation Constants |
CC(=O)c1c(O)c2ccccc2oc1=O | CC(=O)c1c(O)c2ccccc2oc1=O | sour | IUPAC Dissocation Constants |
COc1ccc(-c2c(O)c(=O)c2=O)cc1 | COc1ccc(-c2c(O)c(=O)c2=O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1 | O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1C[C@]1(C(=O)O)c1ccccc1 | O=C(O)[C@@H]1C[C@]1(C(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(C2CCC2)cc1 | O=C(O)c1ccc(C2CCC2)cc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C2CC2C(=O)O)cc1 | Cc1ccc(C2CC2C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
CCCC(=O)c1ccccc1C(=O)O | CCCC(=O)c1ccccc1C(=O)O | sour | IUPAC Dissocation Constants |
COc1ccc(C2CC2C(=O)O)cc1 | COc1ccc(C2CC2C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C)c(C=CC(=O)O)c1O | Cc1ccc(C)c(C=CC(=O)O)c1O | sour | IUPAC Dissocation Constants |
Cc1cc(C)c(C=CC(=O)O)c(O)c1 | Cc1cc(C)c(C=CC(=O)O)c(O)c1 | sour | IUPAC Dissocation Constants |
CC(CC(=O)O)(C(=O)O)c1ccccc1 | CC(CC(=O)O)(C(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)CC(CC(=O)O)c1ccccc1 | O=C(O)CC(CC(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
COc1cccc(/C=C/C(=O)O)c1OC | COc1cccc(/C=C/C(=O)O)c1OC | sour | IUPAC Dissocation Constants |
COc1ccc(/C=C/C(=O)O)c(OC)c1 | COc1ccc(/C=C/C(=O)O)c(OC)c1 | sour | IUPAC Dissocation Constants |
COc1ccc(/C=C/C(=O)O)cc1OC | COc1ccc(/C=C/C(=O)O)cc1OC | sour | IUPAC Dissocation Constants |
COc1cc(/C=C/C(=O)O)cc(OC)c1 | COc1cc(/C=C/C(=O)O)cc(OC)c1 | sour | IUPAC Dissocation Constants |
CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1 | CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1 | sour | IUPAC Dissocation Constants |
CC(C)(C)c1cccc(C(=O)O)c1 | CC(C)(C)c1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
CC(C)(C)c1ccc(C(=O)O)cc1 | CC(C)(C)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1cc(C)c(C)c(C(=O)O)c1C | Cc1cc(C)c(C)c(C(=O)O)c1C | sour | IUPAC Dissocation Constants |
CC(CCC(=O)O)c1ccccc1 | CC(CCC(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)CCCCc1ccccc1 | O=C(O)CCCCc1ccccc1 | sour | IUPAC Dissocation Constants |
CC(C)c1ccc(C(O)C(=O)O)cc1 | CC(C)c1ccc(C(O)C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
CC(C)C(CC(=O)O)(CC(=O)O)C(C)C | CC(C)C(CC(=O)O)(CC(=O)O)C(C)C | sour | IUPAC Dissocation Constants |
CCCC(CCC)(CC(=O)O)CC(=O)O | CCCC(CCC)(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CCCCC(CCCC)(C(=O)O)C(=O)O | CCCCC(CCCC)(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(Cl)c2ccccc12 | O=C(O)c1ccc(Cl)c2ccccc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(Br)c2ccccc12 | O=C(O)c1ccc(Br)c2ccccc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(F)c2ccccc12 | O=C(O)c1ccc(F)c2ccccc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1cc([N+](=O)[O-])cc2ccccc12 | O=C(O)c1cc([N+](=O)[O-])cc2ccccc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc([N+](=O)[O-])c2ccccc12 | O=C(O)c1ccc([N+](=O)[O-])c2ccccc12 | sour | IUPAC Dissocation Constants |
Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1 | Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1 | sour | IUPAC Dissocation Constants |
O=c1nc(Cc2ccccc2)[nH]c(O)c1[N+](=O)[O-] | O=c1nc(Cc2ccccc2)[nH]c(O)c1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=c1cc(O)[nH]c(Cc2ccccc2)n1 | O=c1cc(O)[nH]c(Cc2ccccc2)n1 | sour | IUPAC Dissocation Constants |
CC(=O)Nc1ccc(O)c(/C=C\C(=O)O)c1 | CC(=O)Nc1ccc(O)c(/C=C\C(=O)O)c1 | sour | IUPAC Dissocation Constants |
CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1 | CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
COC(=O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1 | COC(=O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
COC(=O)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1 | COC(=O)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
CC1(CC(C(=O)O)c2ccccc2)N=N1 | CC1(CC(C(=O)O)c2ccccc2)N=N1 | sour | IUPAC Dissocation Constants |
CC(SC(C(=O)O)c1ccccc1)C(=O)O | CC(SC(C(=O)O)c1ccccc1)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CSC(SCC(=O)O)c1ccccc1 | O=C(O)CSC(SCC(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O | O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O | sour | IUPAC Dissocation Constants |
CCOC(=O)CNc1cccc(C(=O)O)c1 | CCOC(=O)CNc1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CC(NCc1ccccc1)C(=O)O | O=C(O)CC(NCc1ccccc1)C(=O)O | sour | IUPAC Dissocation Constants |
COc1ccccc1N(CC(=O)O)CC(=O)O | COc1ccccc1N(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | sour | IUPAC Dissocation Constants |
COC(=O)c1cc(O)c(O)c(O)c1CN(C)C | COC(=O)c1cc(O)c(O)c(O)c1CN(C)C | sour | IUPAC Dissocation Constants |
CCOP(=O)(OCC)c1cccc(C(=O)O)c1 | CCOP(=O)(OCC)c1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
CCOP(=O)(OCC)c1ccc(C(=O)O)cc1 | CCOP(=O)(OCC)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | sour | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1 | O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1 | sour | IUPAC Dissocation Constants |
CN(C)C12CCC(C(=O)O)(CC1)CC2 | CN(C)C12CCC(C(=O)O)(CC1)CC2 | sour | IUPAC Dissocation Constants |
CCCCP(=O)(CCCC)C(C)(O)C(=O)O | CCCCP(=O)(CCCC)C(C)(O)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)Cc1cccc2ccccc12 | O=C(O)Cc1cccc2ccccc12 | sour | IUPAC Dissocation Constants |
O=C(O)Cc1ccc2ccccc2c1 | O=C(O)Cc1ccc2ccccc2c1 | sour | IUPAC Dissocation Constants |