Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
CSCCC(N)C(=O)NO | CSCCC(N)C(=O)NO | sour | IUPAC Dissocation Constants |
CCCSP(=O)(O)CC | CCCSP(=O)(O)CC | sour | IUPAC Dissocation Constants |
O=P(O)(O)CN(CCO)CCO | O=P(O)(O)CN(CCO)CCO | sour | IUPAC Dissocation Constants |
O=c1c(O)c(O)c(=O)c(=O)c1=O | O=c1c(O)c(O)c(=O)c(=O)c1=O | sour | IUPAC Dissocation Constants |
O=C1C=C(O)C(=O)C=C1O | O=C1C=C(O)C(=O)C=C1O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(=O)oc1 | O=C(O)c1ccc(=O)oc1 | sour | IUPAC Dissocation Constants |
O=C1C(O)=C(O)C(=O)C(O)=C1O | O=C1C(O)=C(O)C(=O)C(O)=C1O | sour | IUPAC Dissocation Constants |
N#Cc1cc2[nH]nnc2nc1N | N#Cc1cc2[nH]nnc2nc1N | sour | IUPAC Dissocation Constants |
CC#C/C=C/C(=O)O | CC#C/C=C/C(=O)O | sour | IUPAC Dissocation Constants |
CC=CC#CC(=O)O | CC=CC#CC(=O)O | sour | IUPAC Dissocation Constants |
C=CC#CCC(=O)O | C=CC#CCC(=O)O | sour | IUPAC Dissocation Constants |
O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1 | O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1 | sour | IUPAC Dissocation Constants |
O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1 | O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1 | sour | IUPAC Dissocation Constants |
Sc1ccccc1 | Sc1ccccc1 | sour | IUPAC Dissocation Constants |
O=C(O)C12CC(C1)C2 | O=C(O)C12CC(C1)C2 | sour | IUPAC Dissocation Constants |
O=C1CCCC(=O)C1 | O=C1CCCC(=O)C1 | sour | IUPAC Dissocation Constants |
O=CC1CCCC1=O | O=CC1CCCC1=O | sour | IUPAC Dissocation Constants |
C[C@]1(C(=O)O)C[C@H]1C(=O)O | C[C@]1(C(=O)O)C[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
C[C@@]1(C(=O)O)C[C@H]1C(=O)O | C[C@@]1(C(=O)O)C[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
C#CCCCC(=O)O | C#CCCCC(=O)O | sour | IUPAC Dissocation Constants |
O=C1CCC(C(=O)O)C1 | O=C1CCC(C(=O)O)C1 | sour | IUPAC Dissocation Constants |
CCC1=C(O)COC1=O | CCC1=C(O)COC1=O | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1CC[C@H]1C(=O)O | O=C(O)[C@H]1CC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1CC[C@H]1C(=O)O | O=C(O)[C@@H]1CC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1C[C@@H](C(=O)O)C1 | O=C(O)[C@H]1C[C@@H](C(=O)O)C1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1C[C@H](C(=O)O)C1 | O=C(O)[C@H]1C[C@H](C(=O)O)C1 | sour | IUPAC Dissocation Constants |
CC(=O)C(CC(=O)O)C(=O)O | CC(=O)C(CC(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
O=C1O[C@H]([C@@H](O)CO)C(O)=C1O | O=C1O[C@H]([C@@H](O)CO)C(O)=C1O | sour | IUPAC Dissocation Constants |
O=C(O)CC(CC(=O)O)C(=O)O | O=C(O)CC(CC(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CC(C(=O)O)C(O)C(=O)O | O=C(O)CC(C(=O)O)C(O)C(=O)O | sour | IUPAC Dissocation Constants |
CCC/C=C\C(=O)O | CCC/C=C\C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C1(O)CCCC1 | O=C(O)C1(O)CCCC1 | sour | IUPAC Dissocation Constants |
CC(=O)CCCC(=O)O | CC(=O)CCCC(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C1CCCCO1 | O=C(O)C1CCCCO1 | sour | IUPAC Dissocation Constants |
CC(CCC(=O)O)C(=O)O | CC(CCC(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CC(CC(=O)O)CC(=O)O | CC(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CCC(C)(C(=O)O)C(=O)O | CCC(C)(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CC(C)C(C(=O)O)C(=O)O | CC(C)C(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CCCC(C(=O)O)C(=O)O | CCCC(C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CC(C)(OCC(=O)O)C(=O)O | CC(C)(OCC(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)COCCOCC(=O)O | O=C(O)COCCOCC(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O | O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O | O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O | sour | IUPAC Dissocation Constants |
CCC(C)(C)C(=O)O | CCC(C)(C)C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | sour | IUPAC Dissocation Constants |
Oc1c(F)c(F)c(F)c(F)c1F | Oc1c(F)c(F)c(F)c(F)c1F | sour | IUPAC Dissocation Constants |
Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl | Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl | sour | IUPAC Dissocation Constants |
Oc1c(Cl)cc(Cl)cc1Cl | Oc1c(Cl)cc(Cl)cc1Cl | sour | IUPAC Dissocation Constants |
Oc1c(Cl)cccc1Cl | Oc1c(Cl)cccc1Cl | sour | IUPAC Dissocation Constants |
Oc1c(Br)cccc1Br | Oc1c(Br)cccc1Br | sour | IUPAC Dissocation Constants |
O=c1cccc2[nH]onc1-2 | O=c1cccc2[nH]onc1-2 | sour | IUPAC Dissocation Constants |
O=c1cnc2[nH]c(=O)ncc2[nH]1 | O=c1cnc2[nH]c(=O)ncc2[nH]1 | sour | IUPAC Dissocation Constants |
O=c1cnc2c[nH]c(=O)[nH]c-2n1 | O=c1cnc2c[nH]c(=O)[nH]c-2n1 | sour | IUPAC Dissocation Constants |
O=c1cnc2[nH]cnc(=O)c2[nH]1 | O=c1cnc2[nH]cnc(=O)c2[nH]1 | sour | IUPAC Dissocation Constants |
O=c1cnc2c(=O)nc[nH]c2[nH]1 | O=c1cnc2c(=O)nc[nH]c2[nH]1 | sour | IUPAC Dissocation Constants |
O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1 | O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1 | sour | IUPAC Dissocation Constants |
O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1 | O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1 | sour | IUPAC Dissocation Constants |
O=C(O)c1csccc1=O | O=C(O)c1csccc1=O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-] | O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1 | O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1cccc([N+](=O)[O-])c1O | O=[N+]([O-])c1cccc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-] | O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1 | O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-] | O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1 | O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
S=c1nc[nH]c2nccnc12 | S=c1nc[nH]c2nccnc12 | sour | IUPAC Dissocation Constants |
S=c1cnc2cnc[nH]c-2n1 | S=c1cnc2cnc[nH]c-2n1 | sour | IUPAC Dissocation Constants |
O=Nc1ccc(O)cc1 | O=Nc1ccc(O)cc1 | sour | IUPAC Dissocation Constants |
Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1 | Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(O)cc1 | O=[N+]([O-])c1ccc(O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(O)nc1 | O=C(O)c1ccc(O)nc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccncc1O | O=C(O)c1ccncc1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1cccc(O)c1O | O=[N+]([O-])c1cccc(O)c1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(O)c(O)c1 | O=[N+]([O-])c1ccc(O)c(O)c1 | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1c(O)cccc1O | O=[N+]([O-])c1c(O)cccc1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1ccc(O)cc1O | O=[N+]([O-])c1ccc(O)cc1O | sour | IUPAC Dissocation Constants |
O=[N+]([O-])c1cc(O)cc(O)c1 | O=[N+]([O-])c1cc(O)cc(O)c1 | sour | IUPAC Dissocation Constants |
Sc1cccc(Cl)c1 | Sc1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
Sc1ccc(Cl)cc1 | Sc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
Sc1ccc(Br)cc1 | Sc1ccc(Br)cc1 | sour | IUPAC Dissocation Constants |
Cc1cc(=O)n2[nH]cnc2n1 | Cc1cc(=O)n2[nH]cnc2n1 | sour | IUPAC Dissocation Constants |
Cc1n[nH]c2nc(N)nc(=O)c-2n1 | Cc1n[nH]c2nc(N)nc(=O)c-2n1 | sour | IUPAC Dissocation Constants |
NC(=O)c1cc2[nH]nnc2nc1N | NC(=O)c1cc2[nH]nnc2nc1N | sour | IUPAC Dissocation Constants |
O=C1CNC2=CNC(=O)NC2=N1 | O=C1CNC2=CNC(=O)NC2=N1 | sour | IUPAC Dissocation Constants |
Cn1cnc2c(=O)[nH]c(=O)[nH]c21 | Cn1cnc2c(=O)[nH]c(=O)[nH]c21 | sour | IUPAC Dissocation Constants |
O=C(O)Cc1cccs1 | O=C(O)Cc1cccs1 | sour | IUPAC Dissocation Constants |
O=S(O)c1ccccc1 | O=S(O)c1ccccc1 | sour | IUPAC Dissocation Constants |
Cc1csc(C(=O)O)c1 | Cc1csc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)s1 | Cc1ccc(C(=O)O)s1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)[se]1 | Cc1ccc(C(=O)O)[se]1 | sour | IUPAC Dissocation Constants |
COc1ccc(C(=O)O)s1 | COc1ccc(C(=O)O)s1 | sour | IUPAC Dissocation Constants |
Cc1nn2c(C)n[nH]c2nc1=O | Cc1nn2c(C)n[nH]c2nc1=O | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)[nH]1 | Cc1ccc(C(=O)O)[nH]1 | sour | IUPAC Dissocation Constants |
CNc1[nH]c(=O)cnc1C=O | CNc1[nH]c(=O)cnc1C=O | sour | IUPAC Dissocation Constants |
O=[As](O)(O)c1ccccc1 | O=[As](O)(O)c1ccccc1 | sour | IUPAC Dissocation Constants |
CCOC(=O)c1n[nH]c(=O)[nH]c1=O | CCOC(=O)c1n[nH]c(=O)[nH]c1=O | sour | IUPAC Dissocation Constants |
CCOc1nc(=O)[nH]cc1[N+](=O)[O-] | CCOc1nc(=O)[nH]cc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
CCOc1nc(=O)c([N+](=O)[O-])c[nH]1 | CCOc1nc(=O)c([N+](=O)[O-])c[nH]1 | sour | IUPAC Dissocation Constants |
C[C@@]1(C(=O)O)C[C@@]1(Cl)C(=O)O | C[C@@]1(C(=O)O)C[C@@]1(Cl)C(=O)O | sour | IUPAC Dissocation Constants |