Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
COc1ccc(C(=O)NN)cc1 | COc1ccc(C(=O)NN)cc1 | sour | IUPAC Dissocation Constants |
CC(C)c1csc(C(=O)O)c1 | CC(C)c1csc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
N#CC1CCC(C(=O)O)CC1 | N#CC1CCC(C(=O)O)CC1 | sour | IUPAC Dissocation Constants |
O=C(O)C12CCC(Br)(CC1)C2 | O=C(O)C12CCC(Br)(CC1)C2 | sour | IUPAC Dissocation Constants |
O=C1[C@H]2CCCC[C@H]2C(=O)N1O | O=C1[C@H]2CCCC[C@H]2C(=O)N1O | sour | IUPAC Dissocation Constants |
Cc1cc(O)[nH]c(=O)c1CCO | Cc1cc(O)[nH]c(=O)c1CCO | sour | IUPAC Dissocation Constants |
O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | sour | IUPAC Dissocation Constants |
NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O | NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O | sour | IUPAC Dissocation Constants |
CCNc1nc(=O)n(C)cc1C | CCNc1nc(=O)n(C)cc1C | sour | IUPAC Dissocation Constants |
CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O | CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-] | CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
CCOC(=O)CSC(C)(C)C(=O)O | CCOC(=O)CSC(C)(C)C(=O)O | sour | IUPAC Dissocation Constants |
CCOC(=O)C(C)SC(C)C(=O)O | CCOC(=O)C(C)SC(C)C(=O)O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])C(CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-] | O=[N+]([O-])C(CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
CCN1CCCCC1C(=O)O | CCN1CCCCC1C(=O)O | sour | IUPAC Dissocation Constants |
CC(C)(C)NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-] | CC(C)(C)NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
CCCCCCSCC(=O)O | CCCCCCSCC(=O)O | sour | IUPAC Dissocation Constants |
CN(CCN(C)CC(=O)O)CC(=O)O | CN(CCN(C)CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CCCCCCCNC(=S)S | CCCCCCCNC(=S)S | sour | IUPAC Dissocation Constants |
CCCCCC(N)CNC(=S)S | CCCCCC(N)CNC(=S)S | sour | IUPAC Dissocation Constants |
CCCCP(=O)(O)CCCC | CCCCP(=O)(O)CCCC | sour | IUPAC Dissocation Constants |
O=C1NC(=S)SC1=Cc1ccco1 | O=C1NC(=S)SC1=Cc1ccco1 | sour | IUPAC Dissocation Constants |
O=C(CC(=O)C(F)(F)F)c1cccs1 | O=C(CC(=O)C(F)(F)F)c1cccs1 | sour | IUPAC Dissocation Constants |
O=C(CC(=O)C(F)(F)F)c1ccc[se]1 | O=C(CC(=O)C(F)(F)F)c1ccc[se]1 | sour | IUPAC Dissocation Constants |
S=c1[nH]nc(-c2ccccc2)o1 | S=c1[nH]nc(-c2ccccc2)o1 | sour | IUPAC Dissocation Constants |
O=C(CBr)c1ccc(O)c([N+](=O)[O-])c1 | O=C(CBr)c1ccc(O)c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccccc1Cl | O=C(O)CSc1ccccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)CSc1cccc(Cl)c1 | O=C(O)CSc1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccc(Cl)cc1 | O=C(O)CSc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1ccccc1Cl | O=C(O)C[Se]c1ccccc1Cl | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1cccc(Cl)c1 | O=C(O)C[Se]c1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1ccc(Cl)cc1 | O=C(O)C[Se]c1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1cccc(Br)c1 | O=C(O)CSc1cccc(Br)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccc(Br)cc1 | O=C(O)CSc1ccc(Br)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1ccccc1Br | O=C(O)C[Se]c1ccccc1Br | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1ccc(Br)cc1 | O=C(O)C[Se]c1ccc(Br)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1cccc(F)c1 | O=C(O)CSc1cccc(F)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccc(F)cc1 | O=C(O)CSc1ccc(F)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)c1cccc(Cl)c1 | O=C(O)C[S+]([O-])c1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)c1ccc(Cl)cc1 | O=C(O)C[S+]([O-])c1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)c1cccc(Br)c1 | O=C(O)C[S+]([O-])c1cccc(Br)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)c1ccc(Br)cc1 | O=C(O)C[S+]([O-])c1ccc(Br)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)c1cccc(F)c1 | O=C(O)C[S+]([O-])c1cccc(F)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)c1ccc(F)cc1 | O=C(O)C[S+]([O-])c1ccc(F)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccccc1[N+](=O)[O-] | O=C(O)CSc1ccccc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=C(O)CSc1cccc([N+](=O)[O-])c1 | O=C(O)CSc1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)CSc1ccc([N+](=O)[O-])cc1 | O=C(O)CSc1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1ccccc1[N+](=O)[O-] | O=C(O)C[Se]c1ccccc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1cccc([N+](=O)[O-])c1 | O=C(O)C[Se]c1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1 | O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1cccc(Cl)c1 | O=C(O)CS(=O)(=O)c1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1ccc(Cl)cc1 | O=C(O)CS(=O)(=O)c1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1cccc(Br)c1 | O=C(O)CS(=O)(=O)c1cccc(Br)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1ccc(Br)cc1 | O=C(O)CS(=O)(=O)c1ccc(Br)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1cccc(F)c1 | O=C(O)CS(=O)(=O)c1cccc(F)c1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1ccc(F)cc1 | O=C(O)CS(=O)(=O)c1ccc(F)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C[SH](=O)(O)c1cccc([N+](=O)[O-])c1 | O=C(O)C[SH](=O)(O)c1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)C[SH](=O)(O)c1ccc([N+](=O)[O-])cc1 | O=C(O)C[SH](=O)(O)c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1 | O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
Cc1nc2cnc(=S)[nH]c2n(C)c1=O | Cc1nc2cnc(=S)[nH]c2n(C)c1=O | sour | IUPAC Dissocation Constants |
CSc1nc2[nH]c(=O)cnc2c(=O)n1C | CSc1nc2[nH]c(=O)cnc2c(=O)n1C | sour | IUPAC Dissocation Constants |
CN(C=O)c1ccccc1S | CN(C=O)c1ccccc1S | sour | IUPAC Dissocation Constants |
Nc1ccc(SCC(=O)O)cc1 | Nc1ccc(SCC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
NNC(=O)COc1ccc(Cl)cc1 | NNC(=O)COc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=P(O)(O)OCCOc1ccc(Cl)cc1 | O=P(O)(O)OCCOc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
O=P(O)(O)OCCCc1ccccn1 | O=P(O)(O)OCCCc1ccccn1 | sour | IUPAC Dissocation Constants |
O=C(O)CCNC(=S)C(=S)NCCC(=O)O | O=C(O)CCNC(=S)C(=S)NCCC(=O)O | sour | IUPAC Dissocation Constants |
CCCCP(O)(=S)CCCC | CCCCP(O)(=S)CCCC | sour | IUPAC Dissocation Constants |
O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O | O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C#Cc1ccccc1 | O=C(O)C#Cc1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(C(=O)O)c1C(=O)O | O=C(O)c1cccc(C(=O)O)c1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1 | O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(O)c(=O)c1C(=O)O | O=C(O)c1cccc(O)c(=O)c1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1 | O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)/C=C\c1ccccc1 | O=C(O)/C=C\c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)/C=C/c1ccccc1 | O=C(O)/C=C/c1ccccc1 | sour | IUPAC Dissocation Constants |
CC(=O)c1ccccc1C(=O)O | CC(=O)c1ccccc1C(=O)O | sour | IUPAC Dissocation Constants |
CC(=O)c1cccc(C(=O)O)c1 | CC(=O)c1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
CC(=O)c1ccc(C(=O)O)cc1 | CC(=O)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)/C=C/c1ccc(O)cc1 | O=C(O)/C=C/c1ccc(O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)Cc1ccccc(O)c1=O | O=C(O)Cc1ccccc(O)c1=O | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)c(C(=O)O)c1 | Cc1ccc(C(=O)O)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
CC(=O)Oc1ccccc1C(=O)O | CC(=O)Oc1ccccc1C(=O)O | sour | IUPAC Dissocation Constants |
CC(=O)Oc1ccc(C(=O)O)cc1 | CC(=O)Oc1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1cccc(=O)c(O)c1C(=O)O | Cc1cccc(=O)c(O)c1C(=O)O | sour | IUPAC Dissocation Constants |
Cc1cccc(O)c(=O)c1C(=O)O | Cc1cccc(O)c(=O)c1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C(C(=O)O)c1ccccc1 | O=C(O)C(C(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)/C=C\c1ccc(O)cc1O | O=C(O)/C=C\c1ccc(O)cc1O | sour | IUPAC Dissocation Constants |
O=C(O)/C=C\c1cc(O)ccc1O | O=C(O)/C=C\c1cc(O)ccc1O | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccccc1C(=O)O | O=C(O)COc1ccccc1C(=O)O | sour | IUPAC Dissocation Constants |
COc1ccc(C(=O)O)c(C(=O)O)c1 | COc1ccc(C(=O)O)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(CC(=O)O)cc1 | Cc1ccc(CC(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1cccc(C(=O)O)c1C | Cc1cccc(C(=O)O)c1C | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)c(C)c1 | Cc1ccc(C(=O)O)c(C)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C)c(C(=O)O)c1 | Cc1ccc(C)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1cccc(C)c1C(=O)O | Cc1cccc(C)c1C(=O)O | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)cc1C | Cc1ccc(C(=O)O)cc1C | sour | IUPAC Dissocation Constants |
Cc1cc(C)cc(C(=O)O)c1 | Cc1cc(C)cc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
CC(C(=O)O)c1ccccc1 | CC(C(=O)O)c1ccccc1 | sour | IUPAC Dissocation Constants |