Canonicalized SMILES
stringlengths 1
282
| Standardized SMILES
stringlengths 1
282
| Canonicalized Taste
stringclasses 5
values | Source
stringclasses 6
values |
|---|---|---|---|
O=C(O)c1cccc(CO)n1 | O=C(O)c1cccc(CO)n1 | sour | IUPAC Dissocation Constants |
NNC(=O)c1ccccc1[N+](=O)[O-] | NNC(=O)c1ccccc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
NNC(=O)c1cccc([N+](=O)[O-])c1 | NNC(=O)c1cccc([N+](=O)[O-])c1 | sour | IUPAC Dissocation Constants |
NNC(=O)c1ccc([N+](=O)[O-])cc1 | NNC(=O)c1ccc([N+](=O)[O-])cc1 | sour | IUPAC Dissocation Constants |
COc1cc([N+](=O)[O-])ccc1O | COc1cc([N+](=O)[O-])ccc1O | sour | IUPAC Dissocation Constants |
COc1cccc([N+](=O)[O-])c1O | COc1cccc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
COc1cc(O)ccc1[N+](=O)[O-] | COc1cc(O)ccc1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
COc1ccc([N+](=O)[O-])c(O)c1 | COc1ccc([N+](=O)[O-])c(O)c1 | sour | IUPAC Dissocation Constants |
NNC(=O)c1ccccc1 | NNC(=O)c1ccccc1 | sour | IUPAC Dissocation Constants |
COc1cccc(S)c1 | COc1cccc(S)c1 | sour | IUPAC Dissocation Constants |
COc1ccc(S)cc1 | COc1ccc(S)cc1 | sour | IUPAC Dissocation Constants |
Cn1c(=O)[nH]c2c(ncn2C)c1=O | Cn1c(=O)[nH]c2c(ncn2C)c1=O | sour | IUPAC Dissocation Constants |
Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C | Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C | sour | IUPAC Dissocation Constants |
CCn1cnc2c(=O)[nH]c(=O)[nH]c21 | CCn1cnc2c(=O)[nH]c(=O)[nH]c21 | sour | IUPAC Dissocation Constants |
Cc1ccc(S(=O)O)cc1 | Cc1ccc(S(=O)O)cc1 | sour | IUPAC Dissocation Constants |
CCc1ccc(C(=O)O)s1 | CCc1ccc(C(=O)O)s1 | sour | IUPAC Dissocation Constants |
C=CCc1c(O)[nH]c(=O)[nH]c1=O | C=CCc1c(O)[nH]c(=O)[nH]c1=O | sour | IUPAC Dissocation Constants |
CNC(=O)c1nc(C=O)c(N)[nH]c1=O | CNC(=O)c1nc(C=O)c(N)[nH]c1=O | sour | IUPAC Dissocation Constants |
O=c1[nH]c(=O)c2ncn(CCO)c2[nH]1 | O=c1[nH]c(=O)c2ncn(CCO)c2[nH]1 | sour | IUPAC Dissocation Constants |
COc1ccc(S(=O)O)cc1 | COc1ccc(S(=O)O)cc1 | sour | IUPAC Dissocation Constants |
Cc1cc(C)n(CC(=O)O)n1 | Cc1cc(C)n(CC(=O)O)n1 | sour | IUPAC Dissocation Constants |
O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-] | O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
CNc1nc(=O)n(C)cc1C | CNc1nc(=O)n(C)cc1C | sour | IUPAC Dissocation Constants |
CN(C)c1ccn(C)c(=O)n1 | CN(C)c1ccn(C)c(=O)n1 | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1CC[C@H](Cl)CC1 | O=C(O)[C@H]1CC[C@H](Cl)CC1 | sour | IUPAC Dissocation Constants |
O=C(O)CCN(CC(=O)O)CC(=O)O | O=C(O)CCN(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
CC(C(=O)O)N(CC(=O)O)CC(=O)O | CC(C(=O)O)N(CC(=O)O)CC(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCC(CCC(=O)O)[N+](=O)[O-] | O=C(O)CCC(CCC(=O)O)[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=C(O)CN(CC(=O)O)C(CO)C(=O)O | O=C(O)CN(CC(=O)O)C(CO)C(=O)O | sour | IUPAC Dissocation Constants |
CC1(CCCCC(=O)O)N=N1 | CC1(CCCCC(=O)O)N=N1 | sour | IUPAC Dissocation Constants |
C=CCCCSCC(=O)O | C=CCCCSCC(=O)O | sour | IUPAC Dissocation Constants |
CC(SC(C)(C)C(=O)O)C(=O)O | CC(SC(C)(C)C(=O)O)C(=O)O | sour | IUPAC Dissocation Constants |
CCOC(=O)CSC(C)C(=O)O | CCOC(=O)CSC(C)C(=O)O | sour | IUPAC Dissocation Constants |
CCOC(=O)C(C)SCC(=O)O | CCOC(=O)C(C)SCC(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)CCSCSCCC(=O)O | O=C(O)CCSCSCCC(=O)O | sour | IUPAC Dissocation Constants |
S=C(S)NC1CCCCC1 | S=C(S)NC1CCCCC1 | sour | IUPAC Dissocation Constants |
CCCCCSCC(=O)O | CCCCCSCC(=O)O | sour | IUPAC Dissocation Constants |
NCCCCCCC(=O)O | NCCCCCCC(=O)O | sour | IUPAC Dissocation Constants |
CCCN(CCC)C(=S)S | CCCN(CCC)C(=S)S | sour | IUPAC Dissocation Constants |
CCCCCCNC(=S)S | CCCCCCNC(=S)S | sour | IUPAC Dissocation Constants |
N#Cc1cc(Cl)c(O)c(Cl)c1 | N#Cc1cc(Cl)c(O)c(Cl)c1 | sour | IUPAC Dissocation Constants |
N#Cc1c(O)cccc1Cl | N#Cc1c(O)cccc1Cl | sour | IUPAC Dissocation Constants |
N#Cc1cc(Cl)ccc1O | N#Cc1cc(Cl)ccc1O | sour | IUPAC Dissocation Constants |
O=Cc1cc(Cl)cc([N+](=O)[O-])c1O | O=Cc1cc(Cl)cc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
O=Cc1cc([N+](=O)[O-])cc(Br)c1O | O=Cc1cc([N+](=O)[O-])cc(Br)c1O | sour | IUPAC Dissocation Constants |
O=Cc1cc(Br)cc([N+](=O)[O-])c1O | O=Cc1cc(Br)cc([N+](=O)[O-])c1O | sour | IUPAC Dissocation Constants |
S=c1[nH]c2ccccc2o1 | S=c1[nH]c2ccccc2o1 | sour | IUPAC Dissocation Constants |
Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-] | Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-] | sour | IUPAC Dissocation Constants |
O=Nc1c(O)cc(S(=O)(=O)O)c2cn[nH]c12 | O=Nc1c(O)cc(S(=O)(=O)O)c2cn[nH]c12 | sour | IUPAC Dissocation Constants |
O=Nc1cc(S(=O)(=O)O)c2cn[nH]c2c1O | O=Nc1cc(S(=O)(=O)O)c2cn[nH]c2c1O | sour | IUPAC Dissocation Constants |
NNC(=O)c1cccc(Cl)c1 | NNC(=O)c1cccc(Cl)c1 | sour | IUPAC Dissocation Constants |
NNC(=O)c1ccc(Cl)cc1 | NNC(=O)c1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
NS(=O)(=O)c1cccc(C(=O)O)c1 | NS(=O)(=O)c1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
NS(=O)(=O)c1ccc(C(=O)O)cc1 | NS(=O)(=O)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=[PH](O)Cc1ccc(Cl)cc1 | O=[PH](O)Cc1ccc(Cl)cc1 | sour | IUPAC Dissocation Constants |
CCOC(=O)c1c[nH]c(=S)[nH]c1=O | CCOC(=O)c1c[nH]c(=S)[nH]c1=O | sour | IUPAC Dissocation Constants |
CCSc1nc(=O)c(C(=O)O)c[nH]1 | CCSc1nc(=O)c(C(=O)O)c[nH]1 | sour | IUPAC Dissocation Constants |
O=S(=O)(O)CCc1ccccn1 | O=S(=O)(O)CCc1ccccn1 | sour | IUPAC Dissocation Constants |
Cc1cccc(C(O)S(=O)(=O)O)n1 | Cc1cccc(C(O)S(=O)(=O)O)n1 | sour | IUPAC Dissocation Constants |
O=Cc1cccc(C(=O)O)c1 | O=Cc1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
O=Cc1ccc(C(=O)O)cc1 | O=Cc1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cccccc1=O | O=C(O)c1cccccc1=O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccccc1C(=O)O | O=C(O)c1ccccc1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(C(=O)O)c1 | O=C(O)c1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(C(=O)O)cc1 | O=C(O)c1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1ccccc(O)c1=O | O=C(O)c1ccccc(O)c1=O | sour | IUPAC Dissocation Constants |
O=C(O)c1ccc(O)c(=O)cc1 | O=C(O)c1ccc(O)c(=O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)c1cccc(O)c(=O)c1 | O=C(O)c1cccc(O)c(=O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccccc1C(=O)O | Cc1ccccc1C(=O)O | sour | IUPAC Dissocation Constants |
Cc1cccc(C(=O)O)c1 | Cc1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)cc1 | Cc1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)C(O)c1ccccc1 | O=C(O)C(O)c1ccccc1 | sour | IUPAC Dissocation Constants |
Cc1cccc(C(=O)O)c1O | Cc1cccc(C(=O)O)c1O | sour | IUPAC Dissocation Constants |
Cc1ccc(C(=O)O)c(O)c1 | Cc1ccc(C(=O)O)c(O)c1 | sour | IUPAC Dissocation Constants |
Cc1ccc(O)c(C(=O)O)c1 | Cc1ccc(O)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
Cc1cccc(O)c1C(=O)O | Cc1cccc(O)c1C(=O)O | sour | IUPAC Dissocation Constants |
COc1ccccc1C(=O)O | COc1ccccc1C(=O)O | sour | IUPAC Dissocation Constants |
COc1cccc(C(=O)O)c1 | COc1cccc(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
COc1ccc(C(=O)O)cc1 | COc1ccc(C(=O)O)cc1 | sour | IUPAC Dissocation Constants |
O=C(O)Cc1ccc(O)c(O)c1 | O=C(O)Cc1ccc(O)c(O)c1 | sour | IUPAC Dissocation Constants |
O=C(O)COc1ccccc1O | O=C(O)COc1ccccc1O | sour | IUPAC Dissocation Constants |
COc1ccc(C(=O)O)c(O)c1 | COc1ccc(C(=O)O)c(O)c1 | sour | IUPAC Dissocation Constants |
COc1ccc(O)c(C(=O)O)c1 | COc1ccc(O)c(C(=O)O)c1 | sour | IUPAC Dissocation Constants |
COc1ccc(C(=O)O)cc1O | COc1ccc(C(=O)O)cc1O | sour | IUPAC Dissocation Constants |
O=C(O)C1=C(C(=O)O)CC=CC1 | O=C(O)C1=C(C(=O)O)CC=CC1 | sour | IUPAC Dissocation Constants |
O=C(O)C1=CC=CCC1C(=O)O | O=C(O)C1=CC=CCC1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C1=CCC=CC1C(=O)O | O=C(O)C1=CCC=CC1C(=O)O | sour | IUPAC Dissocation Constants |
Cc1cc(=O)c(C(=O)O)c(C)o1 | Cc1cc(=O)c(C(=O)O)c(C)o1 | sour | IUPAC Dissocation Constants |
CC(=O)c1c(O)cc(C)oc1=O | CC(=O)c1c(O)cc(C)oc1=O | sour | IUPAC Dissocation Constants |
CCOC(=O)c1cc(=O)c(O)co1 | CCOC(=O)c1cc(=O)c(O)co1 | sour | IUPAC Dissocation Constants |
CC1(C)C(=O)CC(=O)CC1=O | CC1(C)C(=O)CC(=O)CC1=O | sour | IUPAC Dissocation Constants |
O=C(O)C1=C(C(=O)O)CCCC1 | O=C(O)C1=C(C(=O)O)CCCC1 | sour | IUPAC Dissocation Constants |
O=C(O)C1=CCCCC1C(=O)O | O=C(O)C1=CCCCC1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@H]1CC=CC[C@H]1C(=O)O | O=C(O)[C@H]1CC=CC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)O | O=C(O)[C@@H]1CC=CC[C@H]1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C1CC=CCC1C(=O)O | O=C(O)C1CC=CCC1C(=O)O | sour | IUPAC Dissocation Constants |
COC(=O)C1=C(C(=O)O)CCC1 | COC(=O)C1=C(C(=O)O)CCC1 | sour | IUPAC Dissocation Constants |
O=C(O)C1C2CCC(O2)C1C(=O)O | O=C(O)C1C2CCC(O2)C1C(=O)O | sour | IUPAC Dissocation Constants |
O=C(O)C12CCC(CC1)C2 | O=C(O)C12CCC(CC1)C2 | sour | IUPAC Dissocation Constants |
CC1(C)CC(=O)CC(=O)C1 | CC1(C)CC(=O)CC(=O)C1 | sour | IUPAC Dissocation Constants |