Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
CS(=O)(=O)c1ccc(OCC(=O)O)cc1 | CS(=O)(=O)c1ccc(OCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
COc1cccc(S(=O)(=O)CC(=O)O)c1 | COc1cccc(S(=O)(=O)CC(=O)O)c1 | sour | IUPAC Dissocation Constants |
COc1ccc(S(=O)(=O)CC(=O)O)cc1 | COc1ccc(S(=O)(=O)CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
NCc1cccc(CC(=O)O)c1 | NCc1cccc(CC(=O)O)c1 | sour | IUPAC Dissocation Constants |
NCc1ccc(CC(=O)O)cc1 | NCc1ccc(CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
N#CC12CCC(C(=O)O)(CC1)C2 | N#CC12CCC(C(=O)O)(CC1)C2 | sour | IUPAC Dissocation Constants |
Nc1nc2c(c(C(=O)O)n1)CCCC2 | Nc1nc2c(c(C(=O)O)n1)CCCC2 | sour | IUPAC Dissocation Constants |
COP(=O)(OC)c1cccc(C(=O)O)c1 | COP(=O)(OC)c1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
COP(=O)(OC)c1ccc(C(=O)O)cc1 | COP(=O)(OC)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O | CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O | sour | IUPAC Dissocation Constants |
O=S(O)CCCc1ccccc1 | O=S(O)CCCc1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)C12CCC(Br)(CC1)CC2 | O=C(O)C12CCC(Br)(CC1)CC2 | sour | IUPAC Dissocation Constants |
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | sour | IUPAC Dissocation Constants |
O=C(O)CN1C(C(=O)O)CCCC1C(=O)O | O=C(O)CN1C(C(=O)O)CCCC1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O | O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CC(C)C(C#N)(C(=O)O)C(C)C | CC(C)C(C#N)(C(=O)O)C(C)C | sour | IUPAC Dissocation Constants |
O=C(O)CCN(CCC(=O)O)CCC(=O)O | O=C(O)CCN(CCC(=O)O)CCC(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCP(CCC(=O)O)CCC(=O)O | O=C(O)CCP(CCC(=O)O)CCC(=O)O | sour | IUPAC Dissocation Constants |
CCCCC(CC)CNC(=S)S | CCCCC(CC)CNC(=S)S | sour | IUPAC Dissocation Constants |
O=c1o[nH]c(-c2ccccc2)c1Br | O=c1o[nH]c(-c2ccccc2)c1Br | sour | IUPAC Dissocation Constants |
N#Cc1ccc(SCC(=O)O)cc1 | N#Cc1ccc(SCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1cccc(C(F)(F)F)c1 | O=C(O)CSc1cccc(C(F)(F)F)c1 | sour | IUPAC Dissocation Constants |
O=P(O)(O)Oc1cccc2cccnc12 | O=P(O)(O)Oc1cccc2cccnc12 | sour | IUPAC Dissocation Constants |
Cc1nc(SCC(=O)O)nc2c1ncn2C | Cc1nc(SCC(=O)O)nc2c1ncn2C | sour | IUPAC Dissocation Constants |
CSc1ccccc1[Se]CC(=O)O | CSc1ccccc1[Se]CC(=O)O | sour | IUPAC Dissocation Constants |
CSc1ccc([Se]CC(=O)O)cc1 | CSc1ccc([Se]CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
CC(=O)N(C)c1ccccc1S | CC(=O)N(C)c1ccccc1S | sour | IUPAC Dissocation Constants |
CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21 | CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21 | sour | IUPAC Dissocation Constants |
O=C1C=C(O)C(=O)c2ccccc21 | O=C1C=C(O)C(=O)c2ccccc21 | sour | IUPAC Dissocation Constants |
O=C(O)C=C=Cc1ccccc1 | O=C(O)C=C=Cc1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)CC#Cc1ccccc1 | O=C(O)CC#Cc1ccccc1 | sour | IUPAC Dissocation Constants |
O=C1CC(c2ccccc2)=C1O | O=C1CC(c2ccccc2)=C1O | sour | IUPAC Dissocation Constants |
CC1C(=O)c2ccccc2C1=O | CC1C(=O)c2ccccc2C1=O | sour | IUPAC Dissocation Constants |
Oc1cccc2cccc(O)c12 | Oc1cccc2cccc(O)c12 | sour | IUPAC Dissocation Constants |
O=C(O)Cc1cccc(O)c(=O)c1C(=O)O | O=C(O)Cc1cccc(O)c(=O)c1C(=O)O | sour | IUPAC Dissocation Constants |
C=CCc1cccc(C(=O)O)c1 | C=CCc1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
C=CCc1ccc(C(=O)O)cc1 | C=CCc1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccccc1C1CC1 | O=C(O)c1ccccc1C1CC1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(C2CC2)cc1 | O=C(O)c1ccc(C2CC2)cc1 | sour | IUPAC Dissocation Constants |
C=C(C)c1ccc(C(=O)O)cc1 | C=C(C)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1C[C@H]1c1ccccc1 | O=C(O)[C@@H]1C[C@H]1c1ccccc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(O)c(C=CC(=O)O)c1 | Cc1ccc(O)c(C=CC(=O)O)c1 | sour | IUPAC Dissocation Constants |
CC(=O)c1ccc(OCC(=O)O)cc1 | CC(=O)c1ccc(OCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
COC(=O)C1=C(C(=O)O)C2C=CC1C2 | COC(=O)C1=C(C(=O)O)C2C=CC1C2 | sour | IUPAC Dissocation Constants |
O=C(O)C(Cc1ccccc1)C(=O)O | O=C(O)C(Cc1ccccc1)C(=O)O | sour | IUPAC Dissocation Constants |
COc1cc(/C=C/C(=O)O)ccc1O | COc1cc(/C=C/C(=O)O)ccc1O | sour | IUPAC Dissocation Constants |
CCOc1ccc(C(=O)O)c(C(=O)O)c1 | CCOc1ccc(C(=O)O)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
COc1ccc(C=O)c(C(=O)O)c1OC | COc1ccc(C=O)c(C(=O)O)c1OC | sour | IUPAC Dissocation Constants |
O=C(O)COC(C(=O)O)c1ccccc1 | O=C(O)COC(C(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccccc1OCC(=O)O | O=C(O)COc1ccccc1OCC(=O)O | sour | IUPAC Dissocation Constants |
CC(C)c1ccc(C(=O)O)cc1 | CC(C)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)c(C)c1C | Cc1ccc(C(=O)O)c(C)c1C | sour | IUPAC Dissocation Constants |
Cc1cc(C)c(C)c(C(=O)O)c1 | Cc1cc(C)c(C)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C)c(C(=O)O)c1C | Cc1ccc(C)c(C(=O)O)c1C | sour | IUPAC Dissocation Constants |
Cc1cc(C)c(C(=O)O)cc1C | Cc1cc(C)c(C(=O)O)cc1C | sour | IUPAC Dissocation Constants |
Cc1cc(C)c(C(=O)O)c(C)c1 | Cc1cc(C)c(C(=O)O)c(C)c1 | sour | IUPAC Dissocation Constants |
Cc1cc(C(=O)O)cc(C)c1C | Cc1cc(C(=O)O)cc(C)c1C | sour | IUPAC Dissocation Constants |
CC(CC(=O)O)c1ccccc1 | CC(CC(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
CC(C)c1cccc(=O)c(O)c1 | CC(C)c1cccc(=O)c(O)c1 | sour | IUPAC Dissocation Constants |
CC(C)c1ccc(O)c(=O)cc1 | CC(C)c1ccc(O)c(=O)cc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(CCC(=O)O)cc1 | Cc1ccc(CCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1ccc(OCC(=O)O)c(C)c1 | Cc1ccc(OCC(=O)O)c(C)c1 | sour | IUPAC Dissocation Constants |
Cc1cc(C)cc(OCC(=O)O)c1 | Cc1cc(C)cc(OCC(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C)c(C(O)C(=O)O)c1 | Cc1ccc(C)c(C(O)C(=O)O)c1 | sour | IUPAC Dissocation Constants |
CCc1ccc(C(O)C(=O)O)cc1 | CCc1ccc(C(O)C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
CC(C)c1cccc(C(=O)O)c1O | CC(C)c1cccc(C(=O)O)c1O | sour | IUPAC Dissocation Constants |
COc1ccc(CCC(=O)O)cc1 | COc1ccc(CCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
COC(=O)C1=C(C(=O)O)C2CCC1C2 | COC(=O)C1=C(C(=O)O)C2CCC1C2 | sour | IUPAC Dissocation Constants |
O=C(O)C1CC2C=CC1(C(=O)O)CC2 | O=C(O)C1CC2C=CC1(C(=O)O)CC2 | sour | IUPAC Dissocation Constants |
CCC(=O)c1c(O)oc(CC)cc1=O | CCC(=O)c1c(O)oc(CC)cc1=O | sour | IUPAC Dissocation Constants |
COc1cc(C(=O)O)cc(OC)c1OC | COc1cc(C(=O)O)cc(OC)c1OC | sour | IUPAC Dissocation Constants |
COC(=O)C12CCC(C(=O)O)(CC1)C2 | COC(=O)C12CCC(C(=O)O)(CC1)C2 | sour | IUPAC Dissocation Constants |
O=C(O)C12CCC(C(=O)O)(CC1)CC2 | O=C(O)C12CCC(C(=O)O)(CC1)CC2 | sour | IUPAC Dissocation Constants |
O=C(O)C1C2CCC(CC2)C1C(=O)O | O=C(O)C1C2CCC(CC2)C1C(=O)O | sour | IUPAC Dissocation Constants |
CC(=O)C1CC(CC(=O)O)C1(C)C | CC(=O)C1CC(CC(=O)O)C1(C)C | sour | IUPAC Dissocation Constants |
CC1(C)C(CC(=O)O)CC1CC(=O)O | CC1(C)C(CC(=O)O)CC1CC(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O | O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1CCCCCC[C@H]1C(=O)O | O=C(O)[C@@H]1CCCCCC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O | CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O | sour | IUPAC Dissocation Constants |
CC(O)C1CC(CC(=O)O)C1(C)C | CC(O)C1CC(CC(=O)O)C1(C)C | sour | IUPAC Dissocation Constants |
CCOC(=O)C(CC)(C(=O)O)C(C)C | CCOC(=O)C(CC)(C(=O)O)C(C)C | sour | IUPAC Dissocation Constants |
O=C(O)CCCCCCCCC(=O)O | O=C(O)CCCCCCCCC(=O)O | sour | IUPAC Dissocation Constants |
CC(C)(C)C(C)(CC(=O)O)CC(=O)O | CC(C)(C)C(C)(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CCC(CC)C(CC)(C(=O)O)C(=O)O | CCC(CC)C(CC)(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CCC(C)(OC(C)(CC)C(=O)O)C(=O)O | CCC(C)(OC(C)(CC)C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
O=Nc1c(O)c(N=O)c2ccccc2c1O | O=Nc1c(O)c(N=O)c2ccccc2c1O | sour | IUPAC Dissocation Constants |
O=C(CC(=O)C(F)(F)F)c1ccccc1 | O=C(CC(=O)C(F)(F)F)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc2ccccc2c1O | O=[N+]([O-])c1ccc2ccccc2c1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(O)c2ccccc12 | O=[N+]([O-])c1ccc(O)c2ccccc12 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1c(O)ccc2ccccc12 | O=[N+]([O-])c1c(O)ccc2ccccc12 | sour | IUPAC Dissocation Constants |
N#Cc1ccc(O)c(C=CC(=O)O)c1 | N#Cc1ccc(O)c(C=CC(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1cc(=O)oc2cc(O)c(Cl)cc12 | Cc1cc(=O)oc2cc(O)c(Cl)cc12 | sour | IUPAC Dissocation Constants |
O=C(O)c1nnn(-c2ccccc2)c1C(=O)O | O=C(O)c1nnn(-c2ccccc2)c1C(=O)O | sour | IUPAC Dissocation Constants |
O=C1c2ccccc2C(=O)N1CC([N+](=O)[O-])[N+](=O)[O-] | O=C1c2ccccc2C(=O)N1CC([N+](=O)[O-])[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=C(O)c1ccn(-c2ccccc2)n1 | O=C(O)c1ccn(-c2ccccc2)n1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccnn1-c1ccccc1 | O=C(O)c1ccnn1-c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21 | O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21 | sour | IUPAC Dissocation Constants |
Cc1c(-c2ccccc2)[nH]oc1=O | Cc1c(-c2ccccc2)[nH]oc1=O | sour | IUPAC Dissocation Constants |
CC1=NOC(=O)C1=NNc1ccccc1 | CC1=NOC(=O)C1=NNc1ccccc1 | sour | IUPAC Dissocation Constants |