MonarchInit/C3PO huggingface dataset:
Compound: 6-O-methylscutellarin
SMILES: O=C1C2=C(O)C(OC)=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2OC(=C1)C4=CC=C(O)C=C4
Compound: 6beta-hydroxy-17beta-estradiol
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c1cc(O)ccc21
Compound: Methyldienolone
SMILES: O=C1C=C2C(=C3[C@H]([C@H]4[C@]([C@](O)(C)CC4)(C)CC3)CC2)CC1
Compound: 11-hydroxy-17-methyltestosterone
SMILES: O=C1C=C2[C@]([C@H]3C(O)C[C@@]4([C@](O)(C)CC[C@H]4[C@@H]3CC2)C)(C)CC1
Compound: L-aspartic acid beta-benzyl ester
SMILES: O=C(O)[C@@H](N)CC(=O)OCC1=CC=CC=C1
Compound: 3-(benzylamino)-5-(4-chlorophenyl)cyclohex-2-en-1-one
SMILES: ClC1=CC=C([C@@H]2CC(NCC3=CC=CC=C3)=CC(C2)=O)C=C1
Compound: 3-{4-[(4-fluorophenyl)sulfonyl]piperazino}-4H-chromen-4-one
SMILES: S(=O)(=O)(N1CCN(C=2C(=O)C3=C(C=CC=C3)OC2)CC1)C4=CC=C(F)C=C4
Compound: 9-nitrooleate
SMILES: O=[N+]([O-])C(=CCCCCCCCC)CCCCCCCC(=O)[O-]
Compound: 4-chlorobenzophenone
SMILES: ClC1=CC=C(C(=O)C2=CC=CC=C2)C=C1
Compound: N-[3-(aminosulfonyl)phenyl]-2-phenoxynicotinamide
SMILES: S(=O)(=O)(N)C1=CC(NC(=O)C2=C(OC3=CC=CC=C3)N=CC=C2)=CC=C1
Compound: Ethyl 3-[2-(diphenylmethylidene)hydrazino]but-2-enoate
SMILES: O=C(OCC)C=C(NN=C(C1=CC=CC=C1)C2=CC=CC=C2)C
Compound: Sedanolide
SMILES: O=C1OC(CCCC)C2C1=CCCC2
Compound: diisopropyl hydrogen phosphate
SMILES: CC(C)OP(O)(=O)OC(C)C
Compound: Senkyunolide h
SMILES: O=C1O/C(=C\CCC)/C2=C1[C@H](O)[C@H](O)CC2
Compound: Methyl 4-(aminocarbonyl)-n-cyanotetrahydropyridine-1(2H)-carbimidothioate
SMILES: S(/C(=N\C#N)/N1CCC(C(=O)N)CC1)C
Compound: 4-(methylthio) aniline
SMILES: S(C1=CC=C(N)C=C1)C
Compound: Lagochilin
SMILES: O1[C@]2([C@@]3([C@H]([C@@]([C@@H](O)CC3)(CO)C)CC[C@H]2C)C)CC[C@@]1(CO)CCO
Compound: N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
SMILES: S=C(N1CCCC1)NC2=C(C=CC=C2)C(F)(F)F
Compound: Docosahexaenoic acid ethyl ester
SMILES: O=C(OCC)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC
Compound: 5-hydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate
SMILES: O=C1C(=CC(O)C(C1OC(=O)CC(CC)C)C(C)C)CO
Compound: Palmitelaidic acid methyl ester
SMILES: O=C(OC)CCCCCCC/C=C/CCCCCC
Compound: Tetranor-12(S)-HETE
SMILES: O=C(O)CC/C=C/C=C\[C@@H](O)C/C=C\CCCCC
Compound: Methyl 2-hydroxy-4-{3-[(4-oxo-3-phenyl-4h-chromen-7-yl)oxy]propoxy}-3-propylbenzoate
SMILES: O=C1C(C2=CC=CC=C2)=COC3=C1C=CC(=C3)OCCCOC4=C(C(O)=C(C(=O)OC)C=C4)CCC
Compound: vestitone
SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1
Compound: Muscone
SMILES: O=C1C[C@@H](CCCCCCCCCCCC1)C
Compound: Terpestacin
SMILES: O=C1C(O)=C([C@@H](CO)C)[C@@H]2[C@@]1(CC=C(CCC=C(C)CC[C@@H](C(=CC2)C)O)C)C
Compound: 4-[4,8-dimethyl-(2E,4E,8E)-decatrienoyl-CoA]-5-O-methyl-3-hydroxy-6-methyl-phthalide(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C(=C/CC\C(=C\CC4=C(C(=C5C(=C4O)C(OC5)=O)C)OC)\C)/C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-(3R-hydroxyfarnesoyl-CoA)-5-O-methyl-3-hydroxy-6-methyl-phthalide(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](\C(=C\CC\C(=C\CC4=C(C(=C5C(=C4O)C(OC5)=O)C)OC)\C)\C)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-(3-oxofarnesoyl-CoA)-5-O-methyl-3-hydroxy-6-methyl-phthalide(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(\C(=C\CC\C(=C\CC4=C(C(=C5C(=C4O)C(OC5)=O)C)OC)\C)\C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-[2,6-dimethyl-(2E,6E)-octadienoyl-CoA]-5-O-methyl-3-hydroxy-6-methyl-phthalide(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C(=C\CC\C(=C\CC4=C(C(=C5C(=C4O)C(OC5)=O)C)OC)\C)\C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-[(3R)-hydroxy-2,6-dimethyl-(6E)-octenoyl-CoA]-5-O-methyl-3-hydroxy-6-methyl-phthalide(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C([C@@H](CC\C(=C\CC4=C(C(=C5C(=C4O)C(OC5)=O)C)OC)\C)O)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-[3-oxo-2,6-dimethyl-(6E)-octenoyl-CoA]-5-O-methyl-3-hydroxy-6-methyl-phthalide(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C(CC\C(=C\CC4=C(C(=C5C(=C4O)C(OC5)=O)C)OC)\C)=O)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: morpholinium
SMILES: C1COCC[NH2+]1
Compound: 3-hydroxyphenylpyruvate
SMILES: OC1=CC=CC(CC(=O)C([O-])=O)=C1
Compound: 1-phospho-alpha-D-glucuronic acid
SMILES: O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O
Compound: 3-hydroxyphenylpyruvic acid
SMILES: OC(=O)C(=O)CC1=CC(O)=CC=C1
Compound: Dehydroshikimic acid
SMILES: OC1C(O)C=C(CC1=O)C(O)=O
Compound: 2,2-dihydroxy-3-methylbutanoate
SMILES: CC(C)C(O)(O)C([O-])=O
Compound: Erythro-dihydrosphingosine
SMILES: O[C@@H](CCCCCCCCCCCCCCC)[C@H](N)CO
Compound: Hydroxyglutamic acid
SMILES: OC(=O)[C@@H](NO)CCC(O)=O
Compound: Hydroxyethylindole
SMILES: OCCC=1NC=2C(C1)=CC=CC2
Compound: Hydroxyphenylpyruvic acid
SMILES: OC(C1=CC=CC=C1)C(=O)C(O)=O
Compound: Indoline-2-carboxylate
SMILES: [O-]C(=O)C1NC=2C(C1)=CC=CC2
Compound: N-Acetylglucosamine phosphate
SMILES: P12(O[C@@]3(NC(=O)C)[C@@](O1)(O)[C@H](O)[C@H](O[C@]3(O2)O)CO)=O
Compound: Pentahydroxyhexanoic acid
SMILES: OC(O)(C(O)CC)C(O)(O)C(O)=O
Compound: Quinolinediol
SMILES: OC1=CC=2C(NC1=O)=CC=CC2
Compound: 2,2-dihydroxy-3-methylbutanoic acid
SMILES: CC(C)C(O)(O)C(O)=O
Compound: (1S)-primary fluorescent chlorophyll catabolite
SMILES: C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C
Compound: (1R)-primary fluorescent chlorophyll catabolite
SMILES: C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C
Compound: primary fluorescent dioxobilin-type chlorophyll catabolite(1-)
SMILES: C=1(C2=C(NC1CC3NC(=O)C(C)=C3CC)/C(=C/4\N=C(CC5C(C)=C(C=C)C(=O)N5)[C@@H](C)[C@@H]4CCC(=O)[O-])/[C@@H](C(=O)OC)C2=O)C
Compound: aetokthonotoxin
SMILES: BrC1=C(Br)C2=C(C=CC(Br)=C2)N1C1=C(C#N)C2=CC(Br)=CC(Br)=C2N1
Compound: O13(4)-desmethyl primary fluorescent dioxobilin-type chlorophyll catabolite(2-)
SMILES: C=1(C2=C(NC1CC3NC(=O)C(C)=C3CC)/C(=C/4\N=C(CC5C(C)=C(C=C)C(=O)N5)[C@@H](C)[C@@H]4CCC(=O)[O-])/[C@@H](C(=O)[O-])C2=O)C
Compound: aldehydo-D-lyxose
SMILES: OC[C@@H](O)[C@H](O)[C@H](O)C=O
Compound: SID 26681509
SMILES: CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1
Compound: alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-GalpNAc6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[beta-D-GalpNAc3S-(1->4)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: cytidylyl-(3'->5')-guanosine
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O
Compound: sch 210972(2-)
SMILES: [H][C@]12C[C@@H](C)C[C@@H](C)[C@]1([H])[C@@H](\C([O-])=C1\C(=O)N[C@@H](C[C@](C)(O)C([O-])=O)C1=O)[C@]([H])(C=C2)C(\C)=C\C
Compound: mefuparib hydrochloride
SMILES: Cl.CNCC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1
Compound: 3-beta-D-glucopyranuronosyloxy-5-methylisoxazole
SMILES: Cc1cc(O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)no1
Compound: 15,16-dihydrobiliverdin
SMILES: [H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C
Compound: PJ34
SMILES: CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1
Compound: (2S,4S)-4-hydroxy-4-methylglutamate(1-)
SMILES: [O-]C([C@](C[C@@H](C([O-])=O)[NH3+])(O)C)=O
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: PJ34(1+)
SMILES: C[NH+](C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1
Compound: PJ34 hydrochloride
SMILES: Cl.CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1
Compound: mefuparib
SMILES: CNCC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1
Compound: mefuparib(1+)
SMILES: C[NH2+]CC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1
Compound: (5S)-5-[(2S)-2-carboxylato-2-hydroxy-2-methylethyl]-2,4-dioxo-3-[(2E,4R,6R,8E,10E,12E)-4,6,12-trimethyltetradeca-2,8,10,12-tetraenoyl]pyrrolidin-3-ide
SMILES: C([C@@H](C/C=C/C=C/C(/C)=C/C)C)[C@H](/C=C/C([C-]1C([C@@H](NC1=O)C[C@](C(=O)[O-])(C)O)=O)=O)C
Compound: asnovolin I
SMILES: [H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C(O)=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C
Compound: vinorine
SMILES: [H][C@]12C[C@]3([H])N(C\C1=C\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34
Compound: (2S,4R)-4-hydroxy-4-methylglutamate(1-)
SMILES: [O-]C([C@@](C[C@@H](C([O-])=O)[NH3+])(O)C)=O
Compound: sch 210971(2-)
SMILES: C1[C@@H](C[C@]2([C@]([C@@H]1C)([C@H]([C@](C=C2)(/C(/C)=C/C)[H])/C(/[O-])=C/3\C([C@@H](NC3=O)C[C@@](C(=O)[O-])(C)O)=O)[H])[H])C
Compound: (5S)-5-[(2R)-2-carboxylato-2-hydroxy-2-methylethyl]-2,4-dioxo-3-[(2E,4R,6R,8E,10E,12E)-4,6,12-trimethyltetradeca-2,8,10,12-tetraenoyl]pyrrolidin-3-ide
SMILES: C([C@@H](C/C=C/C=C/C(/C)=C/C)C)[C@H](/C=C/C([C-]1C([C@@H](NC1=O)C[C@@](C(=O)[O-])(C)O)=O)=O)C
Compound: 1H-Indol-3-ylacetyl-myo-inositol
SMILES: O(C1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)C(=O)CC=2C=3C(NC2)=CC=CC3
Compound: 3,4,5-trihydroxy-6-(2-hydroxyethoxy)oxane-2-carboxylic acid
SMILES: O1C(OCCO)C(O)C(O)C(O)C1C(O)=O
Compound: Deoxyloganic acid
SMILES: O(C1OC=C(C2C1C(CC2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO
Compound: Quercetin 3-arabinoside
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO
Compound: 4-Methyl-5-hexanolide
SMILES: O1C(C(CCC1=O)C)C
Compound: L-beta-aspartyl-L-aspartic acid
SMILES: O=C(NC(CC(O)=O)C(O)=O)CC(N)C(O)=O
Compound: D-altro-D-manno-Heptose
SMILES: O1C(C(O)C(O)C(O)C1O)C(O)CO
Compound: oxidized Photinus luciferin
SMILES: Oc1ccc2nc(sc2c1)C1=NC(=O)CS1
Compound: Phenethyl rutinoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC2=CC=CC=C2)COC3OC(C(O)C(O)C3O)C
Compound: 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside
SMILES: O1C(C(OC2OC(C(O)C(O)C2O)CO)(C)C)CCC1(C(O)CO)CO
Compound: 3-O-alpha-D-Glucopyranuronosyl-D-xylose
SMILES: O(C1C(OC(O)C1O)CO)C2OC(C(O)C(O)C2O)C(O)=O
Compound: 6-(3-ethenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)C=C)C(O)=O
Compound: 4-{hydroxy[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]methylidene}cyclohexa-2,5-dien-1-one
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)C2=CC=C(O)C=C2
Compound: 3-Hydroxybenzyl alcohol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC2=CC(O)=CC=C2)CO
Compound: Phenylethyl primeveroside
SMILES: O1C(C(O)C(O)C(O)C1OCCC2=CC=CC=C2)COC3OCC(O)C(O)C3O
Compound: Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C(=C/CC=C(C)C)/C)CO
Compound: (-)-erythro-Anethole glycol 2-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C(O)C2=CC=C(OC)C=C2)C)CO
Compound: Genistein 4'-O-glucoside
SMILES: O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=CC4O)CO
Compound: 6-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(C(O)C(OC)=CC1=O)/C=C/C2=CC=3OCOC3C=C2
Compound: Sapidolide A
SMILES: O1C2(O)C3(C(O)(C4C(C2OC4=O)C=C)CCC3C1)C
Compound: (R)-1-O-[b-D-Glucopyranosyl-(1->6)-b-D-glucopyranoside]-1,3-octanediol
SMILES: O1C(C(O)C(O)C(O)C1OCCC(O)CCCCC)COC2OC(C(O)C(O)C2O)CO
Compound: 6-O-Acetylarbutin
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(O)C=C2)COC(=O)C
Compound: 3,4,5-trihydroxy-6-[1-(3-phenyloxiran-2-yl)ethoxy]oxane-2-carboxylic acid
SMILES: O1C(C1C2=CC=CC=C2)C(OC3OC(C(O)C(O)C3O)C(O)=O)C
Compound: beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose
SMILES: O1C(C(O)C(O)C1OC2C(O)C(OCC2O)O)COC3OCC(O)C(O)C3O
Compound: 6-(4-ethyl-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C=C2)CC)C(O)=O
Compound: Garcinia lactone dibutyl ester
SMILES: O1C(C(O)(CC(OCCCC)=O)C1=O)C(OCCCC)=O
Compound: 6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose
SMILES: O1C(OCC2OC(O)CC(O)C2O)(C(O)C(O)C1CO)CO
Compound: 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxynonanoic acid
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1O[C@@H]([C@H](O)CCCCCC)C(O)=O)CO[C@@H]2OC([C@H](O)[C@H](O)C2O)CO
Compound: scopolamine
SMILES: CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Compound: (5alpha,8beta,9beta)-5,9-Epoxy-3,6-megastigmadien-8-ol
SMILES: O1C2(C(C(CC=C2)(C)C)=CC(O)C1C)C
Compound: 3'-Glucosyl-2',4',6'-trihydroxyacetophenone
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(=C(O)C=C2O)C(=O)C
Compound: xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC(CCC2=CC=CC=C2)CC(O)=O)CO
Compound: OHOOA-PS
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Phyllocoumarin
SMILES: O1[C@@H]([C@@H](O)CC2=C1C3=C(OC(=O)C=C3)C=C2O)C4=CC(O)=C(O)C=C4
Compound: Acaciabiuronic acid
SMILES: O1C(C(O)C(O)C(O)C1O)COC2OC(C(O)C(O)C2O)C(O)=O
Compound: 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C2=CC(OC)=C(OC)C=C2)CO)CO
Compound: (E)-1-O-Cinnamoyl-beta-D-glucose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC=CC=C2)CO
Compound: alpha-Carboxy-delta-decalactone
SMILES: O1C(CCC(C1=O)C(O)=O)CCCCC
Compound: 1-(4-hydroxyphenyl)pentan-3-one
SMILES: O=C(CCC1=CC=C(O)C=C1)CC
Compound: L-threo-3-phenylserine
SMILES: C([C@@H](N)[C@@H](O)C=1C=CC=CC1)(=O)O
Compound: (3beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one
SMILES: O1C2(C3(C(C4=C(C5(C(C(C(O)CC5)(CO)C)CC4)C)CC3)(C(=O)C2)C)C)C(CC1C(O)CC)C
Compound: Laricitrin 3-galactoside
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO
Compound: Isopentyl gentiobioside
SMILES: O1C(C(O)C(O)C(O)C1OCCC(C)C)COC2OC(C(O)C(O)C2O)CO
Compound: 2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin
SMILES: O(C1C(O)C(O)C(NC1)CO)C2OC(C(O)C(O)C2O)CO
Compound: cis-p-Coumaric acid 4-[apiosyl-(1->2)-glucoside]
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(O)=O)CO)C3OCC(O)(C3O)CO
Compound: N-(1-Deoxy-1-fructosyl)valine
SMILES: O1C(O)([C@@H](O)[C@H](O)[C@H]1CO)CN[C@@H](C(C)C)C(O)=O
Compound: 3-hydroxy-1-methyl-4,5-diphenylpiperidine-2,6-dione
SMILES: OC1C(C(C(=O)N(C1=O)C)C2=CC=CC=C2)C3=CC=CC=C3
Compound: Aegelinol
SMILES: O1C(C(O)CC2=C1C=C3OC(=O)C=CC3=C2)(C)C
Compound: Marmesin galactoside
SMILES: O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2)(C)C)C4OC(C(O)C(O)C4O)CO
Compound: 2-Propenyl cyclohexanebutanoate
SMILES: O(C(=O)CCCC1CCCCC1)CC=C
Compound: melatonin
SMILES: C=1C=C(C=C2C(=CNC12)CCNC(=O)C)OC
Compound: 3b,6a-Dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside]
SMILES: OC1(C(CC(O)C=C1C)(C)C)/C=C/C(OC2OC(C(O)C(O)C2O)COC3OCC(O)(C3O)CO)C
Compound: trans-EKODE-(E)-Ib
SMILES: O1C(C1C=CC(=O)CCCCCCCC(O)=O)CCCCC
Compound: Theasapogenol A
SMILES: OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(O)CC5)(CO)C)C)CC3)C)(C1)C)CC(C(O)C2O)(C)C)CO
Compound: 6-(hydroxymethyl)-2H-chromen-2-one
SMILES: O1C2=C(C=C(C=C2)CO)C=CC1=O
Compound: Penmacric acid
SMILES: O=C1NC(CC1C(N)C(O)=O)C(O)=O
Compound: 2E,13Z-Octadecadienal
SMILES: O=C\C=C\CCCCCCCCC/C=C\CCCC
Compound: Laricitrin 3-(6''-acetylglucoside)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C
Compound: (3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one
SMILES: O1C2(C3(C(CC2)(C4=C(C5(C(C(C(O)CC5)(CO)CO)CC4)C)CC3)C)C)C(CC1C(=O)CC)C
Compound: Corosin
SMILES: OC1(C2C=3C(C4(C(C5(C(CC4)C(C(O)C(O)C5)(C)C(O)=O)C)CC3)C)(CCC2(CCC1C)C(O)=O)C)C
Compound: Phlorisobutyrophenone 2-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(C(=O)C(C)C)=C(O)C=C(O)C2)CO
Compound: 1-methylnicotinamide
SMILES: C[N+]1=CC(=CC=C1)C(N)=O
Compound: 3-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-enoic acid
SMILES: O(C1=C(C(O)=CC(OC)=C1OC)/C=C/C(O)=O)C
Compound: Ilicifolinoside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C(/C)=C\CO)CO
Compound: Bassic acid
SMILES: O[C@H]1C[C@@]2([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC=C2[C@@]([C@H]1O)(CO)C)C)[H])C
Compound: Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(CC(OCCCC)=O)C)COC2OCC(O)C(O)C2O
Compound: 3,4,5-trihydroxy-6-{[3-(hydroxymethyl)-1-oxo-1H-isochromen-7-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC2=CC3=C(C=C2)C=C(OC3=O)CO)C(O)C(O)C(O)C1C(O)=O
Compound: Butyl (S)-3-hydroxybutyrate glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(CC(OCCCC)=O)C)CO
Compound: 3-Hydroxychavicol 1-[rhamnosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C/C)COC3OC(C(O)C(O)C3O)C
Compound: Medicagenic acid
SMILES: O[C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@@H]1O)C)[H])(C)C(O)=O
Compound: Isovolubilin
SMILES: O1[C@](C(O)[C@@H](O)[C@@H](O)C1C)(C=2C(O)=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=CC2OC)[H]
Compound: Ganolucidic acid B
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC(=O)CC(C)C(O)=O)C)[H])(CC(=O)C=3[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CCC23)[H])C)C)C
Compound: Hydroxytyrosol 1-O-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC2=CC(O)=C(O)C=C2)CO
Compound: O-Ureidohomoserine
SMILES: O(NC(=O)N)CC[C@H](N)C(O)=O
Compound: Catechin-4-ol 3-O-alpha-L-rhamnopyranoside
SMILES: O([C@@H]1[C@H](OC=2C(C1O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C
Compound: 9,10-epoxy-13-oxo-11-octadecenoic acid
SMILES: O1C(C1/C=C/C(=O)CCCCC)CCCCCCCC(O)=O
Compound: Linalool oxide D 3-[apiosyl-(1->6)-glucoside]
SMILES: O1C(C(OC2OC(C(O)C(O)C2O)COC3OCC(O)(C3O)CO)CCC1(C)C=C)(C)C
Compound: Pokeberrygenin
SMILES: O[C@@H]1C(C2[C@@]([C@@]3([C@]([C@]4(C([C@@]5([C@@](CC4)(CC[C@@](C5)(C)C(OC)=O)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@@H]1O)C)(C)C
Compound: 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC(=O)C/C=C\CCC[C@](O)(C)C=C)CO
Compound: Simmondsin
SMILES: O([C@@H]/1C[C@H](OC)[C@H](OC)[C@@H](O)\C1=C\C#N)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: 8-Acetoxy-4'-methoxypinoresinol 4-glucoside
SMILES: O1C(C2(OC(=O)C)C(C(OC2)C3=CC(OC)=C(OC)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4
Compound: Bisacurone B
SMILES: OC1CC(C(CC(=O)C=C(C)C)C)C=CC1(O)C
Compound: PKHdiA-PS
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-Anilino-9,10-dioxo-2-anthroic acid
SMILES: O=C1C2=C(C(=O)C=3C1=CC=CC3)C=CC(=C2NC4=CC=CC=C4)C(O)=O
Compound: 1-O-Caffeoylglucose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CO
Compound: 6-Hydroxyluteolin 6-xyloside
SMILES: O1[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)C=C2O)C(O)[C@@H](O)[C@H](O)C1
Compound: Physapubenolide
SMILES: O1C23C(C4C(C5(O)C(C(CC5OC(=O)C)C(C6OC(=O)C(=C(C6)C)C)C)(CC4)C)CC12)(C)C(=O)C=CC3O
Compound: Glucosyl (2E,6E,10x)-10,11-dihydroxy-2,6-farnesadienoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C(/CC\C=C(\CCC(O)C(O)(C)C)/C)\C)CO
Compound: 5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid
SMILES: S(OC1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(=CC1O)C(O)=O)(O)(=O)=O
Compound: Cellulose, microcrystalline
SMILES: O(C1C(O)C(O)C(OC1CO)OC)C2OC(C(OC)C(O)C2O)CO
Compound: (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 9-glucoside
SMILES: O(CC(O)(C1CC(O)C(CC1)C)C)C2OC(C(O)C(O)C2O)CO
Compound: Vulgarone A
SMILES: O=C1C2C3(C1C(=CC2C(CCC3)(C)C)C)C
Compound: (-)-dihydrocarvone
SMILES: C[C@H]1CC[C@@H](CC1=O)C(C)=C
Compound: Tephrowatsin C
SMILES: O1C=2C(CCC(O)(C)C)=C(OC)C=C(O)C2C(=O)CC1C3=CC=CC=C3
Compound: Estragonoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3OC(=CC(=O)C3=C(O)C(O)=C2O)C4=CC(OC)=C(O)C=C4)C
Compound: D-Erythroascorbic acid 1'-a-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC2OC(=O)C(O)=C2O)CO
Compound: Starch acetate
SMILES: O1C(C(OC2OC(C(OC)C(O)C2OC(=O)C)CO)C(O)C(O)C1OC3C(O)C(O)C(OC3CO)C)COC4OC(C(OC)C(O)C4O)CO
Compound: Domesticoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(OC)C2)C(=O)C)CO
Compound: Valinopine
SMILES: OC(=O)[C@@H](N[C@H](CCC(O)=O)C(O)=O)C(C)C
Compound: 7-hydroxy-6-(3-oxobut-1-en-1-yl)-2H-chromen-2-one
SMILES: O1C=2C(=CC(=C(O)C2)/C=C/C(=O)C)C=CC1=O
Compound: Moringyne
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=C(C=CC=C2C)C)CO
Compound: 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1O[C@@H](CCCCCCC)C(O)=O)CO[C@@H]2OC([C@H](O)[C@H](O)C2O)CO
Compound: 6S,9R-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\C2(O)C(CC(=O)C=C2C)(C)C)C)COC3OCC(O)(C3O)CO
Compound: 22-Deoxoisocucurbitacin D
SMILES: OC1C(C2(C(C3C(C4C(=CC3)C(C(O)C(=O)C4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C/C=C/C(O)(C)C)C
Compound: 9,10-dihydroxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
SMILES: O1C(C(O)C(O)C2=C1C=CC3=C2OC(=O)C=C3)(C)C
Compound: Methyl-liquiritigenin
SMILES: O1C(CC(=O)C2=C1C=C(OC)C=C2)C3=CC=C(O)C=C3
Compound: (23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione
SMILES: O1C2(C3(C(C4=C(C5(C(CC4)C(C(=O)CC5)(CO)C)C)CC3)(C(=O)C2)C)C)C(CC1C(O)CC)C
Compound: 7-Hydroxy-6-methoxy-alpha-pyrufuran
SMILES: O1C2=C(C3=C1C(OC)=C(O)C=C3)C(OC)=C(O)C(OC)=C2OC
Compound: 3-O-cis-Coumaroylmaslinic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C)C(=O)/C=C\C6=CC=C(O)C=C6
Compound: 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one
SMILES: OC(C(CC=1CCC=CC1)C)C(=O)C=C(C)C
Compound: 6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1(OC(C(O)C1O)CO)CO)C2OC(C(O)C(O)C2O)COC3OC(C(O)C(O)C3O)C(O)=O
Compound: 6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=C)C(O)=O
Compound: (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-p-coumaroylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: sedoheptulose
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
Compound: (ent-2alpha,3beta,15beta,16beta)-15,16-Epoxy-2,3-kauranediol
SMILES: O1C2C34C(C5(C(CC3)C(C(O)C(O)C5)(C)C)C)CCC(C12C)C4
Compound: 1-O-Sinapoylglucose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)CO
Compound: Rofficerone
SMILES: O[C@@]1([C@@H]([C@]2(C=3[C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C(C(=O)CC5)(C)C)[H])C)(CC3)[H])C)(CC[C@]2(CC1)C)C)[H])C)C
Compound: Myricetin 3-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO
Compound: 3-(3,4,5-trihydroxyphenyl)propanoic acid
SMILES: OC1=CC(CCC(O)=O)=CC(O)=C1O
Compound: Homodolicholide
SMILES: O1CC2C3C(C(CC3)C(C(O)C(O)/C(/C(C)C)=C/C)C)(CCC2C4(C(CC(O)C(O)C4)C1=O)C)C
Compound: Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(CCCCC)CC(OCC)=O)COC2OC(C(O)C(O)C2O)CO
Compound: 4-methyl-5-carboxyethyl-2-furanacrylic acid
SMILES: O1C(CCC(O)=O)=C(C=C1/C=C/C(O)=O)C
Compound: 9,10-Dihydro-10-(4-hydroxyphenyl)-pyrano[2,3-h]epicatechin-8-one
SMILES: O1[C@@H]([C@H](O)CC2=C1C=3[C@@H](CC(OC3C=C2O)=O)C4=CC=C(O)C=C4)C5=CC(O)=C(O)C=C5
Compound: Ethyl 4-methylphenoxyacetate
SMILES: O(C1=CC=C(C=C1)C)CC(OCC)=O
Compound: N-acetylanthranilate
SMILES: CC(=O)Nc1ccccc1C([O-])=O
Compound: (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(\CO)/C)CO
Compound: (R)-Pantothenic acid 4'-O-b-D-glucoside
SMILES: O1C(OCC(C(O)C(=O)NCCC(O)=O)(C)C)C(O)C(O)C(O)C1CO
Compound: Madlongiside C
SMILES: O[C@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)=O)[H])=CC3)C)(C1)C)[H])(C[C@H](O)[C@H](O)[C@]2(CO)C)C)[H]
Compound: 20beta-Hydroxyursolic acid
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@](O)([C@@H]5C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C
Compound: DB-2073
SMILES: OC1=C(CCCCCC)C(O)=CC(CCC)=C1
Compound: 3-Hydroxy-1-phenyl-1-octadecanone
SMILES: OC(CCCCCCCCCCCCCCC)CC(=O)C1=CC=CC=C1
Compound: 6-(4-ethyl-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)CC)C(O)=O
Compound: Kaempferol 3-alpha-D-galactoside
SMILES: O1C([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO
Compound: L-Galacto-2-heptulose
SMILES: O1C(O)(C(O)C(O)C(O)C1CO)CO
Compound: 6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(CCC2=CC=3OCOC3C=C2)CC(O)=CC1=O
Compound: (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline
SMILES: C1Cc2ccccc2C(Cc2ccccc2)N1
Compound: 2''-Methoxy-(S)-oleuropein
SMILES: O1C(C(O)C(O)C(O)C1OC/2OC=C(C(\C2=C\C)CC(OCC(OC)C3=CC(O)=C(O)C=C3)=O)C(OC)=O)CO
Compound: Erinapyrone C
SMILES: O1C2(C1OC(=CC2=O)CO)C(O)C
Compound: L-gamma-Glutamyl-S-allylthio-L-cysteine
SMILES: S(SCC=C)CC(NC(=O)CCC(N)C(O)=O)C(O)=O
Compound: (3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one
SMILES: OC1CC(C(=C(C1)C)C(=O)/C=C/C)(C)C
Compound: Gnaphaliin
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2OC
Compound: 24-Nor-5beta-cholane-3alpha,7alpha,12alpha-triol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC)C)[H])[H])C
Compound: Lyciumoside IX
SMILES: O1C(C(O)C(O)C(O)C1OC(CC/C=C(/CC/C=C(\CC\C=C(\COC2OC(C(O)C(O)C2O)CO)/C)/C)\C)(C)C=C)COC(=O)CC(O)=O
Compound: Margaric acid(d3)
SMILES: OC(=O)CCCCCCCCCCCCCCCC([2H])([2H])[2H]
Compound: [2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid
SMILES: S(OC1C(O)(COC1OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)CO)(O)(=O)=O
Compound: 2-O-Benzoyl-D-glucose
SMILES: O1C(C(O)C(O)C(OC(=O)C2=CC=CC=C2)C1O)CO
Compound: [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid
SMILES: C(=O)(O)CC=1N=CN(C1)C2[C@H](O)[C@H](O)[C@H](O2)COP(=O)(O)O
Compound: Osmanthuside B
SMILES: O([C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O[C@@H](OCCC3=CC=C(O)C=C3)[C@@H]1O)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C
Compound: (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)/C=C/C2=CC(OC)=C(O)C=C2
Compound: 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1O[C@@H]([C@H](O)CCCCCCCC)C(O)=O)CO[C@@H]2OC([C@H](O)[C@H](O)C2O)CO
Compound: Isopropyl apiosylglucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C)C)COC2OCC(O)(C2O)CO
Compound: 3-Isovalidene-3alpha,4-dihydrophthalide
SMILES: O1/C(/C2CC=CC=C2C1=O)=C\CC(C)C
Compound: trans-Grandmarin
SMILES: O1C(C(O)C(O)C=2C1=CC(OC)=C3C2OC(=O)C=C3)(C)C
Compound: 6-Hydroxydelphinidin 3-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C([O+]=C3C(=C2)C(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4)CO
Compound: b-D-Xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-L-arabinose
SMILES: O1C(C(OC2OCC(O)C(O)C2O)C(O)C(O)C1OC3C(O)C(O)COC3O)C
Compound: 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide
SMILES: O1C(OC2=C(OC=3C(C2=O)=C(O)C(O)=C(OC)C3)C4=CC(OC)=C(O)C=C4)C(O)C(O)C(O)C1C(O)=O
Compound: 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C(O)=C2)CC=C)C(O)=O
Compound: xanthine-8-carboxylate
SMILES: [O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
Compound: Vaccinoside
SMILES: O(C1OC=C(C2C1C(O)(C=C2)COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)=O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: 7-hydroxy-6-(3-oxobutyl)-2H-chromen-2-one
SMILES: O1C=2C(=CC(CCC(=O)C)=C(O)C2)C=CC1=O
Compound: 5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid
SMILES: O1C(CCCCCCCCC)CC(C1=O)C(O)=O
Compound: Theasapogenol E
SMILES: OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C=O)C)CC3)C)(C1)C)CC(C(O)C2O)(C)C)CO
Compound: Homodolichosterone
SMILES: O=C1C2C(C3C(C4C(C(CC4)C(C(O)C(O)/C(/C(C)C)=C/C)C)(CC3)C)C1)(CC(O)C(O)C2)C
Compound: 3beta-3-Hydroxy-18-lupen-21-one
SMILES: OC1C(C2C(C3C(C4(C(CC3)C=5C(CC4)(CC(=O)C5C(C)C)C)C)(CC2)C)(CC1)C)(C)C
Compound: Tomentosic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5O)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(CO)C
Compound: Acetyl tributyl citrate
SMILES: O(C(CC(OCCCC)=O)(CC(OCCCC)=O)C(OCCCC)=O)C(=O)C
Compound: 3-Methyl-3-butenyl apiosyl-(1->6)-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC(C)=C)COC2OCC(O)(C2O)CO
Compound: Garcimangosone D
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=C(O)C=C(O)C2)C(=O)C3=CC=CC=C3)CO
Compound: S(6)-acetyldihydrolipoamide
SMILES: CC(=O)SC(CCS)CCCCC(N)=O
Compound: 3,4,5-trihydroxy-6-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCC2=CC(OC)=C(O)C=C2)C(O)=O
Compound: Perulactone
SMILES: OC(C1C2(C(C3C(C4(C(=CC3)CC(O)CC4OC(=O)C)C)CC2)CC1)C)(C(O)CC5C(C(OC5)=O)C)C
Compound: 6-(4-hydroxy-3-oxobut-1-en-1-yl)-7-methoxy-2H-chromen-2-one
SMILES: O1C=2C(=CC(=C(OC)C2)/C=C/C(=O)CO)C=CC1=O
Compound: Cassiachromone
SMILES: O1C=2C(=C(CC(=O)C)C=C(O)C2)C(=O)C=C1C
Compound: 5-hydroxy-8-(2-hydroxypropan-2-yl)-4-propyl-2H,8H,9H-furo[2,3-h]chromen-2-one
SMILES: O1C(C(O)(C)C)CC2=C1C=C(O)C3=C2OC(=O)C=C3CCC
Compound: (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2OC3=C(NC2=O)C=CC(OC)=C3OC)CO
Compound: N,N,O-Tridesmethyltramadol
SMILES: O[C@]1([C@H](CCCC1)CN)C2=CC(O)=CC=C2
Compound: Harmalan
SMILES: N1C2=C(CCN=C2C)C=3C1=CC=CC3
Compound: 6-Caffeoylsucrose
SMILES: O1C(OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)(C(O)C(O)C1CO)CO
Compound: 6-(4-ethenyl-5-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C(O)=C2)C=C)C(O)=O
Compound: 2-dehydro-D-gluconate
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O
Compound: 6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol
SMILES: O(C1C(O)C(O)C(OC1OCC2OC(O)C(O)C(O)C2O)C)C3OC(C(O)C(O)C3O)C
Compound: Limocitrin 3-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)C
Compound: 1-O-E-Cinnamoyl-(6-arabinosylglucose)
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC=CC=C2)COC3OC(C(O)C3O)CO
Compound: Macrocarpal I
SMILES: O[C@]1([C@]2([C@]([C@@](CC1)([C@@H](CC(C)C)C3=C(O)C(=C(O)C(=C3O)C=O)C=O)[H])(CC[C@](C2)(C(O)(C)C)[H])C)[H])C
Compound: Torachrysone 8-(2-apiosylglucoside)
SMILES: O(C1C(O)C(O)C(OC1OC2=C3C(=CC(OC)=C2)C=C(C(=C3O)C(=O)C)C)CO)C4OCC(O)(C4O)CO
Compound: 3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C4OC(=CC(=O)C4=C2O)C=5C(O)=CC(O)=C(O)C5
Compound: Acorusnol
SMILES: O[C@H]1[C@@]2(CC[C@H](C(=O)C2=C(CC1)C)C(C)C)C
Compound: 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.
SMILES: O[C@@H]1[C@@]2([C@@](C(=O)C([C@H]3[C@@]([C@](CC3)([C@H](C)/C=C/C(CC)C)[H])(CCOC(=O)C)C)=C1)(CC[C@H](O)C2)C)[H]
Compound: N-Carboxyacetyl-D-phenylalanine
SMILES: OC(=O)C(NC(=O)CC(O)=O)CC1=CC=CC=C1
Compound: Lamivudine-monophosphate
SMILES: S1C(OC(N2C=CC(=NC2=O)N)C1)COP(O)(O)=O
Compound: D-glucose 6-sulfate
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O
Compound: Methyl dihydrophaseate
SMILES: O1[C@]2([C@@](O)([C@](C[C@H](O)C2)(C1)C)/C=C/C(/C)=C/C(OC)=O)C
Compound: 6-({2-[4-ethyl-3-(sulfooxy)phenyl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(OC=1C=C(C2OC=3C(CC2O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C=CC1CC)(O)(=O)=O
Compound: Noroxycodone
SMILES: O1[C@@]2([C@]34[C@](O)([C@](NCC3)(CC5=C4C1=C(OC)C=C5)[H])CCC2=O)[H]
Compound: (1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol 2-glucoside
SMILES: O(C1C(O)(CCC(C1)C(O)(CO)C)C)C2OC(C(O)C(O)C2O)CO
Compound: (+)-2-Sterpurene-6,12,15-triol
SMILES: O[C@]12[C@](C[C@]3(C(=C1CO)C[C@](C3)(CO)C)[H])(CC2)C
Compound: Torachrysone 8-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3C(=CC(OC)=C2)C=C(C(=C3O)C(=O)C)C)CO
Compound: 6-(3-hydroxybut-1-en-1-yl)-7-methoxy-2H-chromen-2-one
SMILES: O1C=2C(=CC(=C(OC)C2)/C=C/C(O)C)C=CC1=O
Compound: Mono-trans-p-coumaroylmesotartaric acid
SMILES: O(C(C(O)CC(O)=O)C(O)=O)C(=O)/C=C/C1=CC=C(O)C=C1
Compound: (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(CC)C)COC2OCC(O)(C2O)CO
Compound: 12-hydroxy-8E,10E-heptadecadienoic acid
SMILES: OC(CCCCC)\C=C\C=C\CCCCCCC(O)=O
Compound: 2-oxoglutarate(2-)
SMILES: [O-]C(=O)CCC(=O)C([O-])=O
Compound: (S)-2,3-Dihydro-6-hydroxy-5-(hydroxyacetyl)-2-isopropenylbenzofuran
SMILES: O1C(CC=2C1=CC(O)=C(C2)C(=O)CO)C(C)=C
Compound: (±)-threo-1-(p-Hydroxyphenyl)propylene glycol 4'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C(O)C(O)C)C=C2)CO
Compound: OKODiA-PS
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Ustiloxin D
SMILES: O1[C@@]([C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@H](O)C2=CC1=C(O)C=C2)C(C)C)C(=O)NCC(O)=O)(CC)C
Compound: Physalolactone B
SMILES: OC(C1C2(C(C3C(C4(C(=CC3)CC(O)CC4OC(=O)C)C)CC2)CC1)C)(C5OC(=O)C(=C(C5)C)C)C
Compound: 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol
SMILES: O1[C@]23[C@]1(C[C@]4([C@](C2=C[C@H](OC(=O)C)[C@]5(O)[C@@]3(CC[C@H](O)C5)CO)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H]
Compound: gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide
SMILES: S(=O)(CC(NC(=O)CCC(N)C(O)=O)C(O)=O)/C=C/C
Compound: 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)C(=O)C)CO)C3OCC(O)(C3O)COC(=O)C4=CC=C(O)C=C4
Compound: 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one
SMILES: OC(C1CC2(CC1)C(C(O)C(=O)C=C2C)C)(CO)C
Compound: Pterocaryanin B
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C3OC(=O)C=4C(C=5C(C(OC3C1O)=O)=CC(O)=C(O)C5O)=C(O)C(O)=C(O)C4)CO
Compound: methionine
SMILES: CSCCC(N)C(O)=O
Compound: (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid
SMILES: OC1C2(C(C(C1)C(C(O)C/C=C(\C)/C(O)=O)C)(CC=C3C4(C(C(C(O)CC4)(C)C)CC=C23)C)C)C
Compound: 4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside
SMILES: O1C(OC2C3=C(C(=O)C4=C2C=CC=C4O)C(O)=CC(=C3)CO)C(O)C(O)C(O)C1CO
Compound: Albigenic acid
SMILES: O[C@@H]1C(C2[C@@](C3[C@]([C@]4(C(CC3)=C5[C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O)=O)C)(CC2)C)(CC1)C)(C)C
Compound: (E)-8-Hydroxy-2-octene-4,6-diynoic acid
SMILES: OCC#CC#C/C=C\C(O)=O
Compound: Anhydrosophoradiol
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(C=CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C
Compound: Floribundoside
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO
Compound: Gluten exorphin C
SMILES: O=C(N[C@@H]([C@H](CC)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)=O)CO)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Quercilicoside A
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1O)C)(CO)C
Compound: 10-F2-dihomo-IsoP
SMILES: OC1C(C(C(O)C1)/C=C/C(O)C/C=C\CCCCCCC(O)=O)CCCCC
Compound: Acacetin 7-(4'''-acetylrutinoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](OC(=O)C)[C@H](O)C5O)C
Compound: (S,S)-butane-2,3-diol
SMILES: C[C@H](O)[C@H](C)O
Compound: Methyl helianthenoate F glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C\C#CC#CCCC(OC)=O)CO
Compound: Brassica napus non-fluorescent chlorophyll catabolite 3
SMILES: O=C1C(C(C=2NC(=C(C21)C)CC=3NC(=C(C3CCO)C)C=O)C=4NC(=C(C4CCC(O)=O)C)CC5NC(=O)C(=C5C)C=C)C(O)=O
Compound: Cyrneine A
SMILES: O[C@H]1[C@]2(C(C=3[C@@](CC2)([C@@H](O)CC(=CC3)C=O)C)=C(C1)C(C)C)C
Compound: (1S,4R)-10-Hydroxyfenchone glucoside
SMILES: O(CC12CC(C(C1=O)(C)C)CC2)C3OC(C(O)C(O)C3O)CO
Compound: L-Histidine trimethylbetaine
SMILES: [O-]C(=O)C([N+](C)(C)C)CC=1NC=NC1
Compound: [2,6-dihydroxy-4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=CC(C2OC3=C(C(=O)C2O)C(O)=C(O)C(O)=C3)=CC1O)(O)(=O)=O
Compound: cis-3-Hexenyl b-primeveroside
SMILES: O1C(C(O)C(O)C(O)C1OCC/C=C\CC)COC2OCC(O)C(O)C2O
Compound: {5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}oxidanesulfonic acid
SMILES: S(OC1C2C(OC1O)OC=3C2=C4OC(=O)C5=C(C4=C(OC)C3)CCC5=O)(O)(=O)=O
Compound: 1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC(=O)C([C@@H](O)CO)=C)CO
Compound: Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)C=3OC4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C(O)=O)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7)C(O)=O
Compound: galactitol
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
Compound: HECOGENIN ACETATE
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](OC(=O)C)CC5)[H])C)(CC3=O)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: 8-Hydroxyluteolin 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)(6''-acetylglucoside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(OC)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C
Compound: N-Ethyl-N-Methylcathinone
SMILES: O=C(C(N(CC)C)C)C1=CC=CC=C1
Compound: 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl) ethyl 3-hydroxyoctanoate
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC(CCCCC)CC(OCC)=O)CO[C@@H]2OC([C@@H](O)[C@H](O)C2O)CO
Compound: 6-(1-hydroxy-3-oxobutyl)-7-methoxy-2H-chromen-2-one
SMILES: OC(C1=C(OC)C=C2OC(=O)C=CC2=C1)CC(=O)C
Compound: 6-O-Oleuropeoylsucrose
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)C=3CCC(C(O)(C)C)CC3)([C@@H](O)[C@H](O)[C@H]1CO)CO
Compound: Quercetin 3-(6''-malonylgalactoside)
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O
Compound: (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside
SMILES: OC(C1CC2(CC1)C(CC(=O)C=C2C)C)(COC3OC(C(O)C(O)C3O)CO)C
Compound: 2-amino-14,16-dimethyloctadecan-3-ol
SMILES: OC(CCCCCCCCCCC(CC(CC)C)C)C(N)C
Compound: Glyceryl 5-hydroxydecanoate
SMILES: OC(CCCCC)CCCC(OCC(O)CO)=O
Compound: dehydroepiandrosterone sulfate
SMILES: C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H]
Compound: Distichonic acid A
SMILES: OC(C(NCCC(O)C(O)=O)C(O)=O)CNCC(O)=O
Compound: Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=CC=CC2)C(OC)=O)COC3OC(C(O)C(O)C3O)C
Compound: 11-KETOROCKOGENIN ACETATE
SMILES: O1[C@@]2([C@@]([C@@]3(C(C4C([C@@]5([C@@](CC4)(C[C@@H](OC(=O)C)CC5)[H])C)C(=O)[C@H]3OC(=O)C)C2)C)([C@@H]([C@]16OCC(CC6)C)C)[H])[H]
Compound: 6-Epi-7-isocucurbic acid glucoside
SMILES: O(C1C(C(CC1)CC(O)=O)C/C=C/CC)C2OC(C(O)C(O)C2O)CO
Compound: (25S)-3-oxo-cholest-1,4-dien-26-oic acid
SMILES: O=C1C=C2[C@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC[C@H](C)C(O)=O)C)[H])([C@@H](C3)C)C)[H])(CC2)[H])[H])(C)C=C1
Compound: Citronellyl beta-sophoroside
SMILES: O(C1C(O)C(O)C(OC1OCCC(CCC=C(C)C)C)CO)C2OC(C(O)C(O)C2O)CO
Compound: 16-Glutaryloxy-1alpha,25-dihydroxyvitamin D3
SMILES: O([C@H]1[C@@]([C@@]2([C@@](C1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)([C@@H](CCCC(O)(C)C)C)[H])C(=O)CCCC(O)=O
Compound: 3-(hydroxymethyl)-1H-isochromen-1-one
SMILES: O1C(=CC=2C(=CC=CC2)C1=O)CO
Compound: PI(15:0/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCC)(O)=O
Compound: enol-phenylpyruvate
SMILES: OC(=Cc1ccccc1)C([O-])=O
Compound: Myricetin 3-robinobioside
SMILES: O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: Liquoric acid
SMILES: O1[C@]2([C@@]3([C@](C=4[C@]([C@]5(C([C@@]6(C(CC5)C([C@@H](O)CC6)(C)C)C)C(=O)C4)C)(C2)C)(C[C@@]([C@]1(C3)[H])(C)C(O)=O)[H])C)[H]
Compound: Vogelin
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC4=C(C(=O)C3O)C(OC)=C(O)C(O)=C4)C
Compound: Coroloside
SMILES: OC12C3C(C4(C(CC3)CC(OC5OC(C(OC6OC(C(O)C(O)C6O)CO)C(O)C5)C)CC4)C)CCC1(C(CC2)C=7COC(=O)C7)C
Compound: Abscisic alcohol 11-glucoside
SMILES: OC1(C(CC(=O)C=C1C)(C)C)/C=C/C(=C/COC2OC(C(O)C(O)C2O)CO)/C
Compound: Cyclopassifloic acid D
SMILES: O[C@@H]1[C@@]23[C@@]4(C2)[C@]([C@]5([C@](CC4)([C@](CC5)([C@@H]([C@H](O)CC(=O)C(C)C)C)[H])C)C)(CC[C@]3([C@]([C@@H](O)C1)(C)C(O)=O)[H])[H]
Compound: PG(P-18:0/0:0)
SMILES: P(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C(/C)=C/C)CO
Compound: 1-O-alpha-D-glucopyranosyl-1,2-eicosandiol
SMILES: O1C([C@@H](O)C(O)[C@H](O)[C@H]1OCC(O)CCCCCCCCCCCCCCCCCC)CO
Compound: Nemotinic acid
SMILES: OC(CCC(O)=O)C=C=CC#CC#C
Compound: 11-Keto-beta-boswellic acid
SMILES: O[C@H]1[C@](C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CC[C@H]([C@@H]5C)C)C)=CC3=O)C)(CC2)C)(CC1)C)(C)C(O)=O
Compound: (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside
SMILES: O(C(C1CC2(CC1)C(CC(=O)C=C2C)C)(CO)C)C3OC(C(O)C(O)C3O)CO
Compound: Orientin 7-O-caffeate
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2OC(=O)/C=C/C4=CC(O)=C(O)C=C4)C5=CC(O)=C(O)C=C5)[H]
Compound: Mycinonic acid I
SMILES: O[C@@H]([C@@H](C)/C=C/C(O)=O)CC
Compound: alpha-Hydrojuglone 4-O-b-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3C(=C(O)C=C2)C=CC=C3O)CO
Compound: PA-PS
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 2,15-dihydroxy-pentadecylic acid
SMILES: OC(CCCCCCCCCCCCCO)C(O)=O
Compound: 1-O-p-Coumaroyl-beta-D-glucose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC=C(O)C=C2)CO
Compound: 1-(Malonylamino)cyclopropanecarboxylic acid
SMILES: OC(=O)C1(NC(=O)CC(O)=O)CC1
Compound: (+/-)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(CC(O)CO)C=C2)CO
Compound: trans-4-hydroxycyclohexanecarboxylic acid
SMILES: O[C@H]1CC[C@@H](CC1)C(O)=O
Compound: DHBOA-Glc
SMILES: O1C(C(O)C(O)C(O)C1OC2OC3=C(NC2=O)C=CC(O)=C3)CO
Compound: Marmesin rhamnoside
SMILES: O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2)(C)C)C4OC(C(O)C(O)C4O)C
Compound: 16beta-16-Hydroxy-3-oxo-1,12-oleanadien-28-oic acid
SMILES: OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(=O)C=C5)(C)C)C)CC3)C)(C1)C)CC(CC2)(C)C)C(O)=O
Compound: 9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid
SMILES: OC(CCCCCCCC(O)=O)C(O)/C=C/C(OO)CCCCC
Compound: Perilloside B
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=2CCC(CC2)C(C)=C)CO
Compound: Furanofukinin
SMILES: O(C1C2(C(CCCC2C)CC=3OC=C(C13)C)C)C
Compound: OKODiA-PG
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: mLPA(O-18:0)
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCCCC)(OC)(O)=O
Compound: Pratenol A
SMILES: O1C(O)(C(C=2CC3=C(OC2)C=C(O)C=C3)=CC1=O)C
Compound: Feruloyl C1-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C(O)=O
Compound: all-trans-pentaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-hydroxy-2H-chromen-2-one
SMILES: O1C(C1CC=2C=3OC(=O)C=CC3C=CC2O)(C)C
Compound: 7-chloro-2-(1-hydroxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-3,5,6,8-tetramethoxy-4H-chromen-4-one
SMILES: ClC1=C(OC)C=2OC(C3(O)C=C(OC)C(=O)C=C3)=C(OC)C(=O)C2C(OC)=C1OC
Compound: Pubesenolide
SMILES: OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)CO)C)(CC3)C)CC=C2CC(O)C1)C
Compound: 3,4,5-trihydroxy-6-{[1-(4-methoxyphenyl)-4-methylpentan-3-yl]oxy}oxane-2-carboxylic acid
SMILES: O(C1OC(C(O)C(O)C1O)C(O)=O)C(C(C)C)CCC2=CC=C(OC)C=C2
Compound: Micromeric acid
SMILES: O[C@@H]1C(C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CCC([C@@H]5C)=C)C(O)=O)[H])=CC3)C)(CC2)C)(CC1)C)(C)C
Compound: Gingerglycolipid A
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: Epicatechin 3-O-beta-D-allopyranoside
SMILES: O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)[C@H]1CO
Compound: {6-hydroxy-3-[3-(3-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid
SMILES: S(OC=1C(OC)=C(C=CC1O)/C=C\C(=O)C2=CC(O)=CC=C2)(O)(=O)=O
Compound: Vomifoliol 9-[xylosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\C2(O)C(CC(=O)C=C2C)(C)C)C)COC3OCC(O)C(O)C3O
Compound: Puddumin A
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C(OC)=C2)C4=CC=C(O)C=C4)CO
Compound: Glyinflanin E
SMILES: OC(CC=1C=C(C=CC1O)\C(\O)=C\C(=O)C=2C=C(CC=C(C)C)C(O)=CC2O)C(C)=C
Compound: (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
SMILES: O(C1C(O)C(O)C(OC1OC(CC/C=C(/CCC=C(C)C)\C)(C)C=C)CO)C2OC(C(OC3OC(C(O)C(O)C3O)C)C(O)C2O)C
Compound: Rubroskyrin
SMILES: OC1C2C3C4(C1C(=O)C5=C2C(O)=C6C(=C5O)C(=O)C=C(C6=O)C)C(C(=O)CC3O)=C(O)C=7C(C4=O)=C(O)C(=CC7O)C
Compound: 3-trans-p-Coumaroylrotundic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(CO)C)C(=O)/C=C/C6=CC=C(O)C=C6
Compound: L-DOPA 3'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(CC(N)C(O)=O)C=CC2O)CO
Compound: Aloesol 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(O)C)=CC(=O)C3C(=C2)C)CO
Compound: Pitheduloside I
SMILES: OC1CC2(C3(C(C4(C(CC3)C(C(O)CC4)(C)C)C)CC=C2C5C1(CC(O)C(C5)(C)C)C(O)=O)C)C
Compound: 1alpha,25-dihydroxy-24a-homo-22-thiavitamin D3 / 1alpha,25-dihydroxy-24a-homo-22-thiacholecalciferol
SMILES: S([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CCCC(O)(C)C
Compound: (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one
SMILES: OC12C3(C(O)(CC(O)CC3)C(=O)C=C2C4C(C(CC4)C(C)/C=C(/C(C(C)C)C)\C)(CC1)C)C
Compound: (3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(CCC=2C(CC(O)CC2C)(C)C)C)COC3OCC(O)(C3O)CO
Compound: N-benzoyl-D-arginine
SMILES: C(N)(NCCC[C@H](C(=O)O)NC(C=1C=CC=CC1)=O)=N
Compound: Thysanone
SMILES: O1[C@H](CC2=C([C@@H]1O)C(=O)C3=C(C2=O)C=C(O)C=C3O)C
Compound: Guanosine diphosphate adenosine
SMILES: P(O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](O[C@@H]1CO)N2C3=NC=NC(N)=C3N=C2)(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@H](O)[C@@H]4O)(O)=O
Compound: Methylpicraquassioside A
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(CCC(OC)=O)C(OC)=C3C(OC=C3)=C2)CO
Compound: 3,4,5-trihydroxy-6-(2-hydroxy-6-methoxyphenoxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(OC)=CC=CC2O)C(O)=O
Compound: Phloretin xylosyl-galactoside
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@@H]([C@H](O)[C@H]4O)CO
Compound: Prenyl apiosyl-(1->6)-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC=C(C)C)COC2OCC(O)(C2O)CO
Compound: PG(15:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Kaempferide 3,7-dirhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C
Compound: 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone
SMILES: O=C1CC(C(C(C1)C)CCC(O)C)(C)C
Compound: Gein
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC=C)COC3OCC(O)C(O)C3O
Compound: 4-oxo-L-proline
SMILES: C1[C@](NCC1=O)(C(O)=O)[H]
Compound: Geranylcitronellol
SMILES: OCCC(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C
Compound: 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(\C(\OC3=O)=C/CCC)C=CC2)COC(=O)CC(O)=O
Compound: Tryptophol [xylosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OCCC=2C=3C(NC2)=CC=CC3)COC4OCC(O)C(O)C4O
Compound: Leucodelphinidin 3-O-(beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside)
SMILES: O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OC2C(OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@@H]5OC([C@@H](O)C(O)C5O)CO
Compound: 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CCC3C=C2)C4=C(OC5OC(C(O)C(O)C5O)CO)C=C(OC)C=C4)CC=C(C)C)CO
Compound: 3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid
SMILES: O([C@H]1C(O)[C@@H](O)C(OC1OC(CCCCCCC)CC(O)=O)C)C2OC([C@H](O)C(O)[C@@H]2O)C
Compound: 3,4-dimethyl-5-propyl-2-furanoctanoic acid;
SMILES: O1C(CCCCCCCC(O)=O)=C(C(=C1CCC)C)C
Compound: 6-Hydroxytricetin 6,7,3',5'-tetramethyl eter 5-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C3C(OC(=CC3=O)C4=CC(OC)=C(O)C(OC)=C4)=CC(OC)=C2OC)C
Compound: Phytolaccinic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(OC)=O)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(CO)C
Compound: Amorphaquinone
SMILES: O1CC(CC2=C1C(OC)=C(O)C=C2)C=3C(=O)C(OC)=C(OC)C(=O)C3
Compound: choline sulfate
SMILES: C[N+](C)(C)CCOS([O-])(=O)=O
Compound: 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran
SMILES: O1C(C(=O)CCC=C(C)C)=CC2=C1C=CC(O)=C2
Compound: Kiwiionoside
SMILES: O(C1CC(C(O)(C(O)(C1)C)/C=C/C(O)C)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: 1-Hydroxyacorenone
SMILES: OC1(C2(C(CC1=O)C)CC(=O)C(=CC2)C)C(C)C
Compound: Rhamnocitrin 3-(6''-acetylglucoside)
SMILES: O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)COC(=O)C