COMPOUND NAME | FORMULA | SMILES |
Phenethyl anthranilate | C15H15NO2 | C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2N |
D-glutamine | C5H10N2O3 | C(CC(=O)N)C(C(=O)O)N |
Citrus red 2 | C18H16N2O3 | COC1=CC(=C(C=C1)OC)N=NC2=C(C=CC3=CC=CC=C32)O |
1,5-Anhydro-D-fructose | C6H10O5 | C1C(=O)C(C(C(O1)CO)O)O |
Bis-D-fructose 2’,1:2,1’-dianhydride | C12H20O10 | C1C2(C(C(C(O2)CO)O)O)OCC3(O1)C(C(C(O3)CO)O)O |
Bergaptol | C11H6O4 | C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O |
Bergapten | C12H8O4 | COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 |
Isobergaptol | C11H6O4 | C1=CC(=O)OC2=C1C(=CC3=C2C=CO3)O |
Abscisic acid | C15H20O4 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C |
(-)-Abscisic acid | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C | |
(+)-8’-Hydroxyabscisic acid | C15H20O5 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)CO |
(+)-abscisic acid beta-D-glucopyranosyl ester | C21H30O9 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)C)O)(C)C |
D-Fructofuranose 1,2’’:2,3’’-dianhydride | C12H20O10 | C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O |
10-Hydroxycamptothecin | C20H16N2O5 | CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O |
2-(Hydroxymethyl)pentanedioic acid | C6H10O5 | C(CC(=O)O)C(CO)C(=O)O |
Adenosin | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N | |
4-hydroxycoumarin | C1=CC=C2C(=C1)C(=CC(=O)O2)O | |
Alpha-beta-Dihydroresveratrol | C14H14O3 | C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O |
Casticin | C19H18O8 | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O |
4-nitrophenylalanine | C9H10N2O4 | C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-] |
citrate | C6H8O7 | C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
3-Hydroxy-3-Carboxy-Adipic Acid | C7H10O7 | C(CC(CC(=O)O)(C(=O)O)O)C(=O)O |
(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid | C7H10O7 | C(CC(=O)O)C(C(C(=O)O)O)C(=O)O |
(2R)-dihomocitric acid | C8H12O7 | C(CC(=O)O)CC(CC(=O)O)(C(=O)O)O |
(-)-Threo-isodihomocitric acid | C8H12O7 | C(CC(C(C(=O)O)O)C(=O)O)CC(=O)O |
(2R)-trihomocitric acid | C9H14O7 | C(CCC(CC(=O)O)(C(=O)O)O)CC(=O)O |
1-Hydroxyhexane-1,2,6-tricarboxylate | C9H14O7 | C(CCC(=O)O)CC(C(C(=O)O)O)C(=O)O |
Riccionidin A | C15H9O6+ | C1=C2C=C3C(=C4C(=CC(=CC4=[OH+])O)O3)OC2=CC(=C1O)O |
Scopoletin | C10H8O4 | COC1=C(C=C2C(=C1)C=CC(=O)O2)O |
2-Deoxy-D-ribose 5-phosphate | C5H11O7P | C1C(C(OC1O)COP(=O)(O)O)O |
cyanidin | C15H11O6+ | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O |
Dinoflagellate luciferin | C33H40N4O6 | CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)C(=C5C(C(C(N5)C(=O)O)C)CCC(=O)O)CC4=O)C |
(3S,4S,5E)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline | C33H38N4O7 | CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)C(=C5C(C(C(N5)C(=O)O)C)CCC(=O)O)C(=O)C4=O)C |
N-Glycosyl-L-asparagine | C10H18N2O8 | C(C1C(C(C(C(O1)NC(=O)CC(C(=O)O)N)O)O)O)O |
Hesperidin | C28H34O15 | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O |
Methyl hesperidin | C29H36O15 | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O |
Arbutin | C12H16O7 | C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O |
alpha-Arbutin | C12H16O7 | C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O |
Methylarbutin | C13H18O7 | COC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O |
Quercitrin | C21H20O11 | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O |
3’’,5’’-Dihydroxyflavanone | C15H12O4 | C1C(OC2=CC=CC=C2C1=O)C3=CC(=CC(=C3)O)O |
(2S)-2’,7-Dimethoxy-3’,5-dihydroxyflavanone | C17H16O6 | COC1=CC(=C2C(=O)CC(OC2=C1)C3=C(C(=CC=C3)O)OC)O |
Orientin | C21H20O11 | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O |
Evocarpine | C23H33NO | CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C |
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one | C23H33NO | CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C |
Aspalathin | C21H24O11 | C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O |
1-Stearoylglycerophosphocholine | C26H55NO7P+ | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O |
1-Octadecanoyl-sn-glycero-3-phosphocholine | C26H54NO7P | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O |
Sinigrin | C10H17NO9S2 | C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
Spirilloxanthin | C42H60O2 | CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C=CCC(C)(C)OC |
Aridanin | C38H61NO8 | CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O |
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine | C39H76NO8P | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC |
Hexadecasphinganine | C16H35NO2 | CCCCCCCCCCCCCC(C(CO)N)O |
Phytosphingosine | C18H39NO3 | CCCCCCCCCCCCCCC(C(C(CO)N)O)O |
Piperonal | C8H6O3 | C1OC2=C(O1)C=C(C=C2)C=O |
Lupanine | C15H24N2O | C1CCN2CC3CC(C2C1)CN4C3CCCC4=O |
Flavanone | C15H12O2 | C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 |
2-hydroxy flavone | C22H26ClNO4 | CC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OCC(CNC(C)C)O.Cl |
Dihydrostillbene base | C14H12O2 | C1=CC(=CC=C1C=CC2=CC=C(C=C2)O)O |
5-Sulfosalicylate | C7H6O6S | C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O |
Glabranin | C20H20O4 | CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)O)C |
2-Deoxy-scyllo-inosose | C6H10O5 | C1C(C(C(C(C1=O)O)O)O)O |
Acetanilide | C8H9NO | CC(=O)NC1=CC=CC=C1 |
Niridazole | C6H6N4O3S | C1CN(C(=O)N1)C2=NC=C(S2)[N+](=O)[O-] |
Citrinin | C13H14O5 | [H][C@]1(C)OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@]1([H])C |
Aspartame | C14H18N2O5 | COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N |
epsilon-Caprolactam | C6H11NO | C1CCC(=O)NCC1 |
cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol | C9H10O4 | C1=CC(C(C(=C1)C=CC(=O)O)O)O |
Isobavachalcone | C20H20O4 | CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C |
Glabridin | C20H20O4 | CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C |
Mycocyclosin | C18H16N2O4 | C1C2C(=O)NC(CC3=CC(=C(C=C3)O)C4=C(C=CC1=C4)O)C(=O)N2 |
2,3-Dehydro-UWM6 | C19H16O5 | CC1=CC(=O)C2C3=C(C(=O)CC2(C1)O)C(=C4C(=C3)C=CC=C4O)O |
Prazepam | C19H17ClN2O | C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4 |
(-)-Phaseollinisoflavan | C20H20O4 | CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)C |
Phaseollidin | C20H20O4 | CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)C |
Bis-D-fructose 2’’,1:2,1’’-dianhydride | C12H20O10 | C1C2(C(C(C(O2)CO)O)O)OCC3(O1)C(C(C(O3)CO)O)O |
2-Dehydro-3-deoxy-D-fuconate | C6H10O5 | CC(C(CC(=O)C(=O)O)O)O |
2-Dehydro-3-deoxy-L-rhamnonate | C6H10O5 | CC(C(CC(=O)C(=O)O)O)O |
2-Dehydro-3-deoxy-L-fuconate | C6H10O5 | CC(C(CC(=O)C(=O)O)O)O |
Diethyl pyrocarbonate | C6H10O5 | CCOC(=O)OC(=O)OCC |
3,6-Anhydro-alpha-L-galactopyranose | C6H10O5 | C1C2C(C(O1)C(C(O2)O)O)O |
Eugenol quinone methide | C10H10O2 | COC1=CC(=CC=C)C=CC1=O |
Methyl cinnamate | C10H10O2 | COC(=O)C=CC1=CC=CC=C1 |
p-Methoxycinnamaldehyde | C10H10O2 | COC1=CC=C(C=C1)C=CC=O |
2-Hydroxymethylserine | C4H9NO4 | C(C(CO)(C(=O)O)N)O |
2-Phenylacetamide | C8H9NO | C1=CC=C(C=C1)CC(=O)N |
4-Hydroxy-L-threonine | C4H9NO4 | C(C(C(C(=O)O)N)O)O |
N-Benzylformamide | C8H9NO | C1=CC=C(C=C1)CNC=O |
Adenine | C5H5N5 | C1=NC2=C(N1)C(=NC=N2)N |
(E)-Phenylacetaldoxime | C8H9NO | C1=CC=C(C=C1)CC=NO |
(Z)-Phenylacetaldehyde oxime | C8H9NO | C1=CC=C(C=C1)CC=NO |
Dibenzo[1,4]dioxin-2,3-dione | C12H6O4 | C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2 |
5-Deoxyribose-1-phosphate | C5H11O7P | CC1C(C(C(O1)OP(=O)(O)O)O)O |
2-Deoxy-D-ribose 1-phosphate | C5H11O7P | C1C(C(OC1OP(=O)(O)O)CO)O |
1-Deoxy-D-xylulose 5-phosphate | C5H11O7P | CC(=O)C(C(COP(=O)(O)O)O)O |
3,5-Dinitroguaiacol | C7H6N2O6 | COC1=C(C=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-] |
2-(5’’-Methylthio)pentylmalic acid | C10H18O5S | CSCCCCCC(CC(=O)O)(C(=O)O)O |
3-(5’’-Methylthio)pentylmalic acid | C10H18O5S | CSCCCCCC(C(C(=O)O)O)C(=O)O |
3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile | C16H14N2O | COC1=CC=C(C=C1)C(=CC2=CC(=CC=C2)N)C#N |
Glycophymoline | C16H14N2O | COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3 |
Flindersiachromone | C17H14O2 | C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2 |
Arborine | C16H14N2O | CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3 |
4,4’’-Methylenediphenyl diisocyanate | C15H10N2O2 | C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O |
Methaqualone | C16H14N2O | CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C |
Triamiphos | C12H19N6OP | CN(C)P(=O)(N1C(=NC(=N1)C2=CC=CC=C2)N)N(C)C |
2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol | C18H18N2O2 | CCC1=C(C(=NN1)C2=CC=C(C=C2)OC)C3=CC=CC=C3O |
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone | C19H18O3 | CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)O |
Tutin | C15H18O6 | CC(=C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O |
3-Methoxy-4-hydroxyphenylglycolaldehyde | C9H10O4 | COC1=C(C=CC(=C1)C(C=O)O)O |
(R)-3-(4-Hydroxyphenyl)lactate | C9H10O4 | C1=CC(=CC=C1CC(C(=O)O)O)O |
3,4-Dihydroxyphenylpropanoate | C9H10O4 | C1=CC(=C(C=C1CCC(=O)O)O)O |
2’’,6’’-Dihydroxy-4’’-methoxyacetophenone | C9H10O4 | CC(=O)C1=C(C=C(C=C1O)OC)O |
3-(4-Hydroxyphenyl)lactate | C9H10O4 | C1=CC(=CC=C1CC(C(=O)O)O)O |
Homovanillate | C9H10O4 | COC1=C(C=CC(=C1)CC(=O)O)O |
3-(2,3-Dihydroxyphenyl)propanoate | C9H10O4 | C1=CC(=C(C(=C1)O)O)CCC(=O)O |
Mannitol | C6H14O6 | C(C(C(C(C(CO)O)O)O)O)O |
D-Sorbitol | C6H14O6 | C(C(C(C(C(CO)O)O)O)O)O |