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