MonarchInit/C3PO huggingface dataset:
Compound: (17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydrovitamin D3 / (17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydrocholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@](CCC2)(/C(/CC3)=C(/C)\C#CCC(O)(CC)CC)C)[H])\C([C@@H](O)C1)=C
Compound: Luteolin 7,3'-dimethyl ether 5-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)CC
Compound: 6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol
SMILES: O1C(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C(O)C1C
Compound: 12-Hydroxy-13-O-D-glucuronoside-octadec-9Z-enoate
SMILES: O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(O)=O)[C@H]([C@@H](O)CCCCC)C/C=C\CCCCCCCC(O)=O
Compound: Vitexin 2''-O-rhamnoside 6''-acetate
SMILES: O(C1C(O)[C@H](O)[C@@H](O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])COC(=O)C)[C@@H]5O[C@H]([C@H](O)C(O)C5O)C
Compound: (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid
SMILES: O=C1C(=C(CC1)CC(O)=O)C/C=C/CC
Compound: kanamycin A 3'-phosphate
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O
Compound: Corchoionol C 9-glucoside
SMILES: O1C(OC(\C=C\C2(O)C(CC(=O)C=C2C)(C)C)C)C(O)C(O)C(O)C1CO
Compound: L-cis-Cyclo(aspartylphenylalanyl)
SMILES: O=C1NC(C(=O)NC1CC2=CC=CC=C2)CC(O)=O
Compound: (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3 / (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol
SMILES: O[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
Compound: Rhamnazin 3-rutinoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: Crucigasterin 277
SMILES: O[C@@H]([C@@H](N)C)C/C=C/CC/C=C\C/C=C\C/C=C\CC
Compound: Myricetin 3-alpha-L-arabinofuranoside
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(O)=C4)CO
Compound: 3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside]
SMILES: O([C@H]1C(O)C(O)[C@H](OC1)OC2C(OC3=C(C2)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: Jasmolone glucoside
SMILES: O1C(OC2CC(=O)C(=C2C)C/C=C/CC)C(O)C(O)C(O)C1CO
Compound: 1,4,4,7a-tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one
SMILES: CC1C(=O)C=C2C1(C)C=CCC2(C)C
Compound: Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C=C)C#CC#C\C=C\C(O)CC(OC)=O)CO
Compound: D-fuconic acid
SMILES: C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: D-Vacciniin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(=O)C2=CC=CC=C2
Compound: PON-PS
SMILES: P(OC[C@H](OC(=O)CCCCCCCC=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PE(13:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCC)(OCCN)(O)=O
Compound: Valproic acid glucuronide
SMILES: O1[C@@H](OC(=O)C(CCC)CCC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 7,8-Dihydrovomifoliol 9-[apiosyl-(1->6)-glucoside]
SMILES: OC1(C(CC(=O)C=C1C)(C)C)CCC(OC2OC(C(O)C(O)C2O)COC3OCC(O)(C3O)CO)C
Compound: (-)-Epigallocatechin 3'-glucuronide
SMILES: O1[C@@H](OC2=CC([C@H]3OC=4C(C[C@H]3O)=C(O)C=C(O)C4)=CC(O)=C2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Chlorogenoquinone
SMILES: O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C\C2=CC(=O)C(=O)C=C2
Compound: Creatine riboside
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1N=C(N(CC(O)=O)C)N)CO
Compound: Lucuminic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(C2=CC=CC=C2)C(O)=O)COC3OCC(O)C(O)C3O
Compound: L-Linalool 3-[xylosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(CCC=C(C)C)(C)C=C)COC2OCC(O)C(O)C2O
Compound: (R)-2-methylimino-1-phenylpropan-1-ol
SMILES: CN=C(C)[C@H](O)c1ccccc1
Compound: Procurcumenol
SMILES: O[C@@]1([C@@]2([C@@](CC1)(C(=CC(=O)C(C2)=C(C)C)C)[H])[H])C
Compound: Myricatin
SMILES: S(OC1=CC(C2OC=3C(C(=O)C2OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(O)C=C(O)C3)=CC(O)=C1O)(O)(=O)=O
Compound: 11-acetoxy-3beta,6alpha-dihydroxy-24-methylene-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](CCC(C(C)C)=C)C)[H])(CCOC(=O)C)C)=C1)(CC[C@H](O)C2)C)[H]
Compound: Ethyl (2E,6Z)-dodecadienoate
SMILES: O(C(=O)\C=C\CC/C=C\CCCCC)CC
Compound: 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone
SMILES: O1C(CCC1O)CC2=CC(O)=CC(O)=C2
Compound: 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxyundecanoic acid
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1O[C@@H](CCCCCCCCC)C(O)=O)CO[C@@H]2OC([C@H](O)[C@H](O)C2O)CO
Compound: Blumenol C glucoside
SMILES: O([C@@H](CC[C@@H]1C(CC(=O)C=C1C)(C)C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: M2 di-hydroxylated metabolite
SMILES: FC=1C(CCN2CCC(N3C4=C(C=C3)C(O)=CC(=C4)C(O)C(=O)NC)CC2)=CC=CC1
Compound: (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione
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: Limocitrol
SMILES: O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C(O)=C1C3=CC(OC)=C(O)C=C3
Compound: 7-(hydroxymethyl)-6-[(E)-2-methoxyethenyl]-2H-chromen-2-one
SMILES: O1C=2C(=CC(=C(C2)CO)/C=C/OC)C=CC1=O
Compound: Bisnorbadioquinone A
SMILES: O1/C(/C(O)=C(C=2C3=C(C=CC(=C3)C4=C(O)\C(\OC4=O)=C(\C5=CC=C(O)C=C5)/C(O)=O)C(=O)C(=O)C2)C1=O)=C(\C6=CC=C(O)C=C6)/C(O)=O
Compound: Ganoderic acid A
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC(=O)C[C@@H](C)C(O)=O)C)[H])(CC(=O)C3=C2[C@@H](O)C[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C
Compound: 2,3,4,7,8,9,15,22,23,28,33-undecahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3??,??.0?,??.0?,??.0??,??.0??,??.0??,??]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,31,34-tetrone
SMILES: O1C23C4(O)C(C(O)C2=O)C=5C=6C(OC(C(OC4=O)C3C7=C1C(O)=C(O)C=C7)C(O)C(OC(=O)C=8C(C6C(O)=C(O)C5O)=C(O)C(O)=C(O)C8)CO)=O
Compound: MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside
SMILES: O(C1C(O)(CCC(C1)C(CO)=C)C)C2OC(C(O)C(O)C2O)CO
Compound: 2,3-Dihydroabscisic alcohol
SMILES: OC1(C(CC(=O)C=C1C)(C)C)/C=C/C(CCO)C
Compound: Castacrenin A
SMILES: O1C2C(OC(=O)C=3C2=C(O)C(O)=C(O)C3C=4C5=C6C7=C(OC5=O)C(O)=C(O)C=C7C(OC6=C(O)C4O)=O)C(O)C1C(O)CO
Compound: Deoxynivalenol 3-glucoside
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C3)[H])(C=C(C(=O)[C@H]4O)C)[H])CO)C)C1
Compound: 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C=4C(OC)=CC=CC4)=C2)C
Compound: corticosterone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO
Compound: Quercetagetin 3-methyl ether
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(O)=C(O)C(O)=C2
Compound: 2-(4-benzoyl-3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)C3=CC=CC=C3)CO
Compound: Malvidin 3-rutinoside-5-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C(OC)=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C
Compound: Persiconin
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(OC)C=C4)C=C(OC)C2)CO
Compound: 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-8-hydroxy-2-methyl-2H-chromene-5-carboxylic acid
SMILES: O1C(C1CCC2(OC=3C(C=C2)=C(C=CC3O)C(O)=O)C)(C)C
Compound: 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: Ganolucidic acid C
SMILES: OC1C2(C(C(C1)C(CC(=O)CC(C)C(O)=O)C)(CC(=O)C=3C4(C(C(C(O)CC4)(CO)C)CCC23)C)C)C
Compound: Feruloylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)/C=C/C1=CC(OC)=C(O)C=C1
Compound: Clausarinol
SMILES: O1C(C(O)C(O)C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)(C)C
Compound: Melledonol
SMILES: O[C@@]12[C@@]([C@@]3([C@@](O)(CC([C@@H]3O)(C)C)C=C1CO)[H])(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: L-tryptophan
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: (25R)-12alpha-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(C(=O)C3)=CC(=O)CC4)C)[H])[H])(C[C@@H](O)[C@@]2([C@@H](CC[C@H]([C@]5([C@@H](C5)C)[H])C)C)[H])[H])C
Compound: (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione
SMILES: O1C2(C3(C(CC2)(C4=C(C5(C(CC4)C(C(=O)CC5)(CO)CO)C)CC3)C)C)C(CC1C(=O)CC)C
Compound: 5-Megastigmen-7-yne-3,9-diol 3-glucoside
SMILES: O(C1CC(C(=C(C1)C)C#CC(O)C)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: DIBOA-Glc
SMILES: O1C(C(O)C(O)C(O)C1OC2OC=3C(N(O)C2=O)=CC=CC3)CO
Compound: Citreovirenone
SMILES: O1[C@H](CC(=O)C=C1CC=2C=C(OC)C=C(O)C2)C
Compound: para-hydroxyatorvastatin
SMILES: FC1=CC=C(C=2N(C(C(C)C)=C(C2C3=CC=CC=C3)C(=O)NC4=CC=C(O)C=C4)CCC(O)CC(O)CC(O)=O)C=C1
Compound: 2-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3,5-dimethoxyphenol
SMILES: OC(CCC1=CC=C(OC)C=C1)C=2C(OC)=CC(OC)=CC2O
Compound: Caloxanthin sulfate
SMILES: S(O[C@H]1CC(C(=C(C1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=2C([C@@H](O)[C@H](O)CC2C)(C)C)\C)\C)(C)C)(O)(=O)=O
Compound: Ethyl 2-benzylacetoacetate
SMILES: O(C(=O)C(CC1=CC=CC=C1)C(=O)C)CC
Compound: Rhubafuran
SMILES: O1C(CC(C1)(C2=CC=CC=C2)C)C
Compound: polyneuridine aldehyde
SMILES: C1C=2C=3C(NC2[C@]4(N5[C@@]1([C@]([C@](C4)(/C(/C5)=C(\C)/[H])[H])(C=O)C(OC)=O)[H])[H])=CC=CC3
Compound: Hovenidulcigenin B
SMILES: O1CC2(C3(C(C4(C(CC3)C(C(O)CC4)(C)C)C)CCC2C(C(OC(=O)C)CC5OC(=O)C(C5)C)C)C)CC1=O
Compound: Fasciculic acid B
SMILES: O[C@@H]1[C@]2([C@](C3=C([C@@]4(C(C([C@@H](O)[C@H](OC(=O)CC(O)(CC(O)=O)C)C4)(C)C)CC3)C)C1)(CC[C@@]2([C@@H](CC[C@@H](O)C(O)(C)C)C)[H])C)C
Compound: Annuionone C
SMILES: O1C2(C1(CC(=O)CC2(C)C)C)/C=C/C(O)C
Compound: Lysyl-Cysteine
SMILES: SCC(NC(=O)C(N)CCCCN)C(O)=O
Compound: (2E,4Z,7Z)-2,4,7-Tridecatrienal
SMILES: O=C\C=C\C=C\C/C=C\CCCCC
Compound: Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C=C4OC(=C(O[C@@H]5OC[C@@](O)([C@H]5O)CO)C(=O)C4=C(O)C3)C6=CC=C(O)C=C6)CO[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C
Compound: Pisumionoside
SMILES: O([C@H]1CC([C@@](O)([C@@](O)(C1)C)/C=C/C(=O)C)(C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Ganoderic acid C2
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC(=O)C[C@@H](C)C(O)=O)C)[H])(CC(=O)C=3[C@@]4([C@](C([C@@H](O)CC4)(C)C)(C[C@H](O)C23)[H])C)C)C
Compound: Gladiatoside C2
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](OC(=O)C=2C(OC)=CC=CC2)[C@@H]1OC=3C=C4OC(=C(O)C(=O)C4=C(O)C3)C5=CC=C(O)C=C5)C
Compound: 3F-alpha-D-Galactosylraffinose
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: Wuhanic acid
SMILES: O[C@H](CCCCCCC/C=C\C[C@H](O)CC/C=C\CC)CCCCCC(O)=O
Compound: Erythroxanthin sulfate
SMILES: S(O[C@H]1CC(C(=C(C1=O)C)/C=C/C(/C)=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C([C@@H](O)[C@H](O)CC2C)(C)C)\C)\C)/C)(C)C)(O)(=O)=O
Compound: 8-Hydroxy-4(6)-lactarene-5,14-diol
SMILES: OC1C2C(CC(C2)(C)C)C(C=C(C1CO)CO)C
Compound: PS-PA
SMILES: P(OC[C@H](OC(=O)CCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: Dalpanol O-glucoside
SMILES: O(C(C1OC2=C(C1)C=3OC4C(C(=O)C3C=C2)C=5C(OC4)=CC(OC)=C(OC)C5)(C)C)C6OC(C(O)C(O)C6O)CO
Compound: Notoginsenoside T1
SMILES: O(C1C2C(C3C(C4(C(C(O)C3)C(CC4)/C(/C)=C/C(O)C5OC5(C)C)C)(C1)C)(CCC(O)C2(C)C)C)C6OC(C(O)C(O)C6O)CO
Compound: 13'-Carboxy-gamma-tocopherol
SMILES: O1[C@](CCC[C@H](CCC[C@H](CCCC(C)C(O)=O)C)C)(CCC=2C1=C(C(=C(O)C2)C)C)C
Compound: 6-Methoxykaempferol 3,7-bis(3-acetylrhamnoside)
SMILES: O1C([C@H](O)C(OC(=O)C)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5O[C@H]([C@H](O)C(OC(=O)C)C5O)C)=C(OC)C3O)C
Compound: 2beta,9xi-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6alpha-olide
SMILES: O1C2C(C(O)C(=O)C(=CC(O)CC(=C2)C)C)C(C1=O)=C
Compound: Cinncassiol D2 glucoside
SMILES: O1C2C3(O)C4(C1(O)CC(C3CC4C(COC5OC(C(O)C(O)C5O)CO)C)(C6(O)C2C(O)(CC6)C)C)C
Compound: 3-hydroxy-3-methylglutaric acid
SMILES: CC(O)(CC(O)=O)CC(O)=O
Compound: Norcholic acid
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(O)=O)C)[H])[H])C
Compound: 4,6-Decadiyn-1-ol isovalerate
SMILES: O(C(=O)CC(C)C)CCCC#CC#CCCC
Compound: (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homovitamin D3 / (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homocholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/C=C/C(O)(CCC)CCC)[H])(CCC2)C)[H])\C([C@@H](O)C1)=C
Compound: 3-Hydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecane
SMILES: O1C2(OC(CCC2)C)CCC(O)C1C
Compound: 2-(2,5-dihydroxy-4-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C=3CC(O)C(OC3C=C2O)C=4C(O)=CC(OC)=C(O)C4
Compound: O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H]2[C@H](O)[C@H](OC=C2NC(=O)C)CO)CO)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C
Compound: Epicatechin-(2beta->7,4beta->6)-catechin
SMILES: O1C2(OC=3C(C(C2O)C4=C1C=C5OC(C(O)CC5=C4O)C6=CC(O)=C(O)C=C6)=C(O)C=C(O)C3)C7=CC(O)=C(O)C=C7
Compound: PHOHA-PA
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: Pratensin B
SMILES: O1C=2C(=C(O)C(OC)=C(OC)C2OC(=O)C(CC)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3
Compound: Neosilyhermin A
SMILES: O1C(C(C2=C([C@@]3(OC=4C(C(=O)C3)=C(O)C=C(O)C4)[H])C=CC(O)=C12)CO)C5=CC(OC)=C(O)C=C5
Compound: kievitone
SMILES: CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O
Compound: 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)C(O)(CO)C)COC(=O)/C=C/C2=CC(OC)=C(O)C=C2
Compound: Dendryphiellic acid A
SMILES: OC(=O)\C=C\C=C\[C@H](CC)C
Compound: 3-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
SMILES: O1C(C(O)(C)C)C(O)C2=C1C=C3OC(=O)C=CC3=C2
Compound: Cincassiol B
SMILES: O1C23C4(O)C5(C1(O)CC(C4(O)CC5(O)C(CO)C)(C2(O)CCC(C3O)C)C)C
Compound: 3-(10-Heptadecenyl)phenol
SMILES: OC=1C=C(CCCCCCCCC/C=C\CCCCCC)C=CC1
Compound: Ganosporeric acid A
SMILES: O=C1[C@@]2([C@@]([C@](C1)([C@@H](CC(=O)C[C@@H](C)C(O)=O)C)[H])(C(=O)C(=O)C=3[C@@]4(C(C(C(=O)CC4)(C)C)CC(=O)C23)C)C)C
Compound: CD 1790
SMILES: OC1CN(CCC1)C=2N(C3=C(N2)N(C(=O)N(C3=O)CC4=NC=5C(C(=N4)C)=CC=CC5)C)CC#CC
Compound: (2S)-2-hydrazinyl-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
SMILES: OC(=O)[C@@](NN)(CC1=CC(OC)=C(O)C=C1)C
Compound: Artemin
SMILES: O1C2C3(O)C(CCC2C(C1=O)C)(C(O)CCC3=C)C
Compound: trans-3-Octen-2-ol
SMILES: OC(\C=C\CCCC)C
Compound: neurosporene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
Compound: (3S,7E,9R)-4,7-Megastigmadiene-3,9-diol 9-[apiosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\C2C(CC(O)C=C2C)(C)C)C)COC3OCC(O)(C3O)CO
Compound: Persicogenin 3'-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C=CC2OC)CO
Compound: 2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid
SMILES: OC=1C(CC=C(C)C)=C(O)C=CC1C(O)C(O)=O
Compound: Butyl 3'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside
SMILES: O(C1[C@@H](O)[C@H](OC(=O)C(C)C)C(O[C@H]1OCCCC)COC(=O)C(C)C)[C@@H]2OC([C@H](OC(=O)C(C)C)[C@H](OC(=O)CCC)C2O)C
Compound: 2alpha-Hydroxypyracrenic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC5C(C)=C)C(O)=O)CC3)C)(CC2)C)(CC1O)C)(C)C)C(=O)/C=C/C6=CC(O)=C(O)C=C6
Compound: 3,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
SMILES: O1C(C(O)(C)C)C(O)C2=C1C(O)=C3OC(=O)C=CC3=C2
Compound: Persin
SMILES: O=C(CCCCCCC/C=C\C/C=C\CCCCC)CC(O)COC(=O)C
Compound: b-D-Glucuronopyranosyl-(1->3)-a-D-galacturonopyranosyl-(1->2)-L-rhamnose
SMILES: O(C1C(O)C(OC2C(O)C(O)C(OC2O)C)OC(C1O)C(O)=O)C3OC(C(O)C(O)C3O)C(O)=O
Compound: Ethyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC)CO
Compound: 3,4-dimethyl-5-carboxyethylene-2-furanpentanoic acid
SMILES: O1C(CCCCC(O)=O)=C(C(=C1/C=C/C(O)=O)C)C
Compound: L-gamma-glutamyl-D-alanine
SMILES: C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Compound: 3,4-dimethyl-5-carboxyethyl-2-furanpentanoic acid
SMILES: O1C(CCCCC(O)=O)=C(C(=C1CCC(O)=O)C)C
Compound: 10-Acetoxyoleuropein
SMILES: O1C(C(O)C(O)C(O)C1OC/2OC=C(C(\C2=C/COC(=O)C)CC(OCCC3=CC(O)=C(O)C=C3)=O)C(OC)=O)CO
Compound: Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin
SMILES: O1C(C(O)C(C=2C1=C(C3C(O)C(OC=4C3=C(O)C=C(O)C4)C5=CC(O)=C(O)C(O)=C5)C(O)=CC2O)C=6C=7OC(C(O)CC7C(O)=CC6O)C8=CC(O)=C(O)C=C8)C9=CC(O)=C(O)C=C9
Compound: Eremopetasinorol
SMILES: OC1C(C2(C(CC1)CC(=C2)C(=O)C)C)C
Compound: 11,13-Dihydrotaraxinic acid glucosyl ester
SMILES: O1[C@]2([C@](C(C1=O)C)(CCC(C(O[C@H]3[C@H](O)[C@H](O[C@@H](O)[C@@H]3O)CO)=O)=CCCC(=C2)C)[H])[H]
Compound: 3-keto Fusidic acid
SMILES: O[C@H]1[C@@]2([C@@]([C@@]3([C@@](C1)(/C(/[C@@H](OC(=O)C)C3)=C(\CCC=C(C)C)/C(O)=O)[H])C)(CC[C@@]4([C@@]2(CCC(=O)[C@H]4C)C)[H])C)[H]
Compound: [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?-sulfanylium
SMILES: S(OC=1C(O)=CC(C=2OC=3C4=C(C2OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)C)C=C(OC4=CC(=O)C3)C)=CC1O)(O)(=O)=O
Compound: 9-hydroxy-8-(2-hydroxypropan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one
SMILES: O1C(C(O)(C)C)C(O)C2=C1C=CC3=C2OC(=O)C=C3
Compound: 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate
SMILES: O1C2N(C(OC2C(O)C(O)C1COC3OC(C(O)C(O)C3O)CO)=O)C=4C(O)=CC=CC4
Compound: Muxiangrin I
SMILES: O1C(C=CC2=C1C(O)=CC(=C2)C=3OC4=C(C(O)=C(C(OC)=C4C)C)C(=O)C3)(C)C
Compound: 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid
SMILES: COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O
Compound: 6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(O)=C3C(OC(=C(C3=O)C/C=C(\CCC=C(C)C)/C)C=4C(O)=CC(O)=C(O)C4)=C2)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: Ginsenoyne C
SMILES: OC(CCCCCC=C)C(O)CC#CC#CC(O)C=C
Compound: Eriodictyol 7-(6-trans-p-coumaroylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: 4-Methoxybenzyl glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC2=CC=C(OC)C=C2)CO
Compound: Gentioside
SMILES: O1[C@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C=C3OC4=C(C(=O)C3=C(O)C2)C=C(OC)C=C4)CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O
Compound: 6-(4-ethyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC)C(O)=O
Compound: Ptelatoside B
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)C=C)CO)C3OC(C(O)C(O)C3O)C
Compound: Ganoderic acid delta
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](C[C@H](O)/C=C(\C)/C(O)=O)C)[H])(CC(=O)C3=C2[C@H](O)C[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C
Compound: 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C(O)=C2)C4=CC(OC)=C(OC)C=C4)CO
Compound: ent-9-epi-9-F1t-PhytoP
SMILES: O[C@@H]1[C@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCCCCC(O)=O)CC
Compound: 4-nitrophenol
SMILES: Oc1ccc(cc1)[N+]([O-])=O
Compound: (S)-Bitalin A 12-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(C2OC3=C(C2)C=C(C=C3)C(=O)C)=C)CO
Compound: 5,6,8-Trihydroxy-2-methylbenzo[g]chromen-4-one
SMILES: O1C=2C(C(O)=C3C(C2)=CC(=O)C=C3O)=C(O)C=C1C
Compound: Torosaflavone A
SMILES: O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)[H]
Compound: Ganolucidic acid E
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC/C=C(\C)/C(O)=O)C)[H])(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C
Compound: Physagulin F
SMILES: O1C2(C3(C(O)(C(OC(=O)C)C12)C4C(CC3)C5(C(O)(C(O)C4)CC=CC5=O)C)C)C(C6OC(=O)C(=C(C6)C)C)C
Compound: Athanacalvic acid
SMILES: O/C(/CCCCCCCC(O)=O)=C\CC#C/C=C/C=C\C
Compound: Queretaroic acid
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@@](C5)(CO)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C
Compound: Hebevinoside IX
SMILES: O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H]
Compound: 1-(3-Methylbutanoyl)-6-apiosylglucose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CC(C)C)COC2OCC(O)(C2O)CO
Compound: 6-{4-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=3OC4=C(C(O)=C(C5OC(C(=O)C(O)C5O)C)C(O)=C4)C(=O)C3)C=C2)C(O)=O
Compound: alpha-ribazole 5'-phosphate
SMILES: Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C
Compound: Epicatechin-(2beta->5,4beta->6)-ent-epicatechin
SMILES: O1C2(OC=3C(C(C2O)C4=C1C=5CC(O)C(OC5C=C4O)C6=CC(O)=C(O)C=C6)=C(O)C=C(O)C3)C7=CC(O)=C(O)C=C7
Compound: 4-Hydroxycitrulline
SMILES: OC(CC(N)C(O)=O)CNC(=O)N
Compound: Citrusin E
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CCC(OC)=O)CO
Compound: (1R*,2R*,4R*,8S*)-p-Menthane-1,2,8,9-tetrol 9-glucoside
SMILES: OC1(C(O)CC(CC1)C(O)(COC2OC(C(O)C(O)C2O)CO)C)C
Compound: 2-(2,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one
SMILES: O1C2=C(C(=O)C(O)=C1C3=C(O)C=C(O)C=C3)C(O)=C(O)C(O)=C2
Compound: Tyrosyl-Aspartate
SMILES: O=C(NC(CC(O)=O)C(O)=O)C(N)CC1=CC=C(O)C=C1
Compound: 2,4-Dihydroxy-6,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one
SMILES: O1C=2C(N(O)C(=O)C1O)=CC(OC)=C(OC)C2
Compound: Hippurin-1
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@@]16OC([C@H](C6)C)(C)C)C)[H])[H]
Compound: FISSINOLIDE
SMILES: O([C@H]1C([C@@H](C2([C@@]3(C(C[C@@]1(C2=O)[H])=C4[C@@](CC3)([C@@H](OC(=O)C4)C=5C=COC5)C)[H])C)CC(OC)=O)(C)C)C(=O)C
Compound: Ganoderic acid beta
SMILES: O[C@@H]1C=2[C@]3([C@@]([C@](CC3=O)([C@@H](CC/C=C(\C)/C(O)=O)C)[H])(CC(=O)C2[C@@]4([C@](C([C@@H](O)CC4)(C)C)(C1)[H])C)C)C
Compound: 3,4,5-trihydroxy-6-[(6-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid
SMILES: O1C(OC=2C(=CC3=C(OC(=O)C=C3)C2)C)C(O)C(O)C(O)C1C(O)=O
Compound: 1-(beta-D-Glucopyranosyloxy)-3-octanone
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC(=O)CCCCC)CO
Compound: 7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic acid
SMILES: FC(F)(F)[C@@H]1O[C@@]([C@@H](CO1)C/C=C\CCCC(O)=O)(C=2C(O)=CC=CC2)[H]
Compound: Stearic acid(d3)
SMILES: OC(=O)CCCCCCCCCCCCCCCCC([2H])([2H])[2H]
Compound: Cinncassiol A 19-glucoside
SMILES: O1C23C(O)(C(C4(O)C2(O)C(=C(C4)C(COC5OC(C(O)C(O)C5O)CO)C)C)(CC1=O)C)CCC(C3O)C
Compound: PG(P-16:0/0:0)
SMILES: P(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Canavalioside
SMILES: OC12CC3(C(C4(C(C(O)C3O)C(CCC4)(C)C(O)=O)C)CC1)CC2(O)COC5OC(C(O)C(O)C5O)CO
Compound: (24R)-1alpha,24,25,26-tetrahydroxyvitamin D2 / (24R)-1alpha,24,25,26-tetrahydroxyergocalciferol
SMILES: O[C@](\C=C\[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)(C(O)(CO)C)C
Compound: 3-O-p-trans-Coumaroylalphitolic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC5C(C)=C)C(O)=O)CC3)C)(CC2)C)(CC1O)C)(C)C)C(=O)/C=C/C6=CC=C(O)C=C6
Compound: 2-Phenyl-1,3-dioxolane-4-methanol
SMILES: O1C(COC1C2=CC=CC=C2)CO
Compound: {[1-(4-methoxyphenyl)pentan-3-yl]oxy}sulfonic acid
SMILES: S(OC(CCC1=CC=C(OC)C=C1)CC)(O)(=O)=O
Compound: Cyanidin 3-(6''-acetyl-galactoside)
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C
Compound: 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)C2=CC(OC)=C(OC)C=C2)CO
Compound: 5,7,4'-Trihydroxy-3'-C-methylflavone 4'-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C)C
Compound: 6-Hydroxykaempferol 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC=C(O)C=C4)CO
Compound: 3a,16b-Dihydroxyandrostenone
SMILES: O[C@H]1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]
Compound: mycophenolic acid
SMILES: COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Compound: Ganolucidic acid A
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC(=O)C[C@@H](C)C(O)=O)C)[H])(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C
Compound: Ethyl cellulose
SMILES: O(C1C(OCC)C(OCC)C(OC1COCC)OC)C2OC(C(OC)C(O)C2O)CO
Compound: Steviobioside
SMILES: O(C12CC3(C(C4(C(CC3)C(CCC4)(C)C(O)=O)C)CC1)CC2=C)C5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)CO
Compound: 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
SMILES: C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Compound: 4-CDP-2-C-methyl-D-erythritol 2-phosphate
SMILES: C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: 6-{[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(=O)C3=C(O)C2O)C5=CC(O)=C(O)C=C5)CO
Compound: 3-Acetoxystearic acid
SMILES: O(C(CCCCCCCCCCCCCCC)CC(O)=O)C(=O)C
Compound: Tricin 7-rutinoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: Lepidiumterpenyl ester
SMILES: O(C(=O)C(CCCC(CCCC(CCC(O)=O)C)C)C)CCCCCC=C
Compound: 3,4,5-trihydroxy-6-(3-phenylpropoxy)oxane-2-carboxylic acid
SMILES: O1C(OCCCC2=CC=CC=C2)C(O)C(O)C(O)C1C(O)=O
Compound: PE(14:1(9Z)/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: 6-Hydroxytricetin 6,4',5'-trimethyl eter 3'-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C(OC)C=C(C2)C=3OC4=C(C(=O)C3)C(O)=C(OC)C(O)=C4)C
Compound: Myricanol 5-beta-sophoroside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3CCCCC(O)CCC4=CC(C(C3)=C(OC)C2OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)CO
Compound: 3'-Hydroxy-T2-triol
SMILES: O1C2(C3(C4(C(OC2C(O)C3O)C=C(C(OC(=O)CC(O)(C)C)C4)C)CO)C)C1
Compound: 5-bromo-1-isopropyl-2,5a-dimethyl-decahydro-cyclopropa[a]inden-2-ol
SMILES: O[C@@H]1[C@@]2([C@@]([C@@]3([C@@]([C@H]3C(C)C)(C2)[H])[H])(C(CC1)=C)[H])C
Compound: bis(3-aminopropyl)amine
SMILES: NCCCNCCCN
Compound: Myricetin 3-(3'',4''-diacetylrhamnoside)
SMILES: O1C([C@H](OC(=O)C)C(OC(=O)C)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C
Compound: Polyethylene, oxidized
SMILES: OC(C(C(=O)CCC(O)=O)C)CCCCC=O
Compound: 3-(2,4-dihydroxy-5-methoxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one
SMILES: OC1=C(CC=C(C)C)C(O)=CC(O)=C1C(=O)/C=C/C=2C(O)=CC(O)=C(OC)C2
Compound: 6-[3-(benzoyloxy)-2-methoxy-6-(prop-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(CC=C)C=CC(OC(=O)C3=CC=CC=C3)=C2OC)C(O)C(O)C(O)C1C(O)=O
Compound: Luteolin 7,3'-dimethyl ether 5-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)C
Compound: Cyclopassifloside VII
SMILES: OC1C23C4(C2)C(C5(C(CC4)(C(C(O)C5)C(O)(CCC(O)(C(C)C)CO)C)C)C)CCC3C(C(O)C1)(C)C(OC6OC(C(O)C(O)C6O)CO)=O
Compound: 9-tridecynoic acid
SMILES: OC(=O)CCCCCCCC#CCCC
Compound: beta-Tocopheryl quinone
SMILES: OC(CCCC(CCCC(CCCC(C)C)C)C)(CCC1=C(C(=O)C=C(C1=O)C)C)C
Compound: (5x,6x)-5,6-Epoxyergosta-7,22-dien-3-ol
SMILES: O1C23C(C4C(C5C(CC4)(C(CC5)C(C)/C=C/C(C(C)C)C)C)=CC12)(CCC(O)C3)C
Compound: (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-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(OC(=O)C)CC4)(C)C)CC=C23)C)C)C
Compound: formaldehyde
SMILES: [H]C([H])=O
Compound: Dimethyl fukiic acid
SMILES: OC(CC1=CC(O)=C(O)C=C1)(C(O)C(OC)=O)C(OC)=O
Compound: LysoPE(0:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)CO)(OCCN)(O)=O
Compound: 2-(1-Ethoxyethoxy)propanoic acid
SMILES: O(C(OCC)C)C(C)C(O)=O
Compound: Cyclopassifloic acid B
SMILES: O[C@@H]1[C@@]23[C@@]4(C2)[C@]([C@]5([C@](CC4)([C@](CC5)([C@@H](CC[C@](O)(C(C)C)CO)C)[H])C)C)(CC[C@]3([C@]([C@@H](O)C1)(C)C(O)=O)[H])[H]
Compound: o-O-glucuronide rosiglitazone
SMILES: S1C(CC2=CC=C(OCCN(C=3N=CC=CC3OC4OC(C(O)C(O)C4O)C(O)=O)C)C=C2)C(=O)NC1=O
Compound: Pyranodelphinin B
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C(O)=C5)=CC(=[OH+])C=C4OC(=C3)C)CO
Compound: Triethyl citrate
SMILES: OC(CC(OCC)=O)(CC(OCC)=O)C(OCC)=O
Compound: (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol
SMILES: OC12C3C(C(CC3)C(C)/C=C/C(C(C)C)C)(CCC1C4(C(O)(C=C2)CC(O)CC4)C)C
Compound: 3-Hydroxychavicol 1-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)CC=C)CO
Compound: 2-{[3-methyl-3-(4-methylpent-3-en-1-yl)oxiran-2-yl]methyl}benzene-1,3,5-triol
SMILES: O1C(C1CC2=C(O)C=C(O)C=C2O)(CCC=C(C)C)C
Compound: cis-1,2-dihydro-3-ethylcatechol
SMILES: CCC1=CC=C[C@H](O)[C@@H]1O
Compound: Pandamarilactam 3x
SMILES: O=C1N(CCC1)CCC/C=C\2/OC(=O)C(=C2)C
Compound: Dide-O-methylsimmondsin
SMILES: O(C/1CC(O)C(O)C(O)\C1=C/C#N)C2OC(C(O)C(O)C2O)CO
Compound: 1,3,5-Trihydroxy-10-methylacridone
SMILES: O=C1C2=C(N(C3=C1C=CC=C3O)C)C=C(O)C=C2O
Compound: Cassiaside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(=CC=4OC(=CC(=O)C4C3O)C)C=CC2)CO
Compound: Bisdemalonylsalviadelphin
SMILES: O1C([C@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C(O)=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6
Compound: (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside
SMILES: O(C1(C2C(C2)(C(O)C1)C(O)(C)C)C)C3OC(C(O)C(O)C3O)CO
Compound: chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a
SMILES: O=C(NC1=CC=CC=C1)NN
Compound: Koenigine
SMILES: O1C(C=CC=2C=3NC=4C(C3C=C(C12)C)=CC(OC)=C(O)C4)(C)C
Compound: 3,4,5-trihydroxy-6-{[5-(4-methoxyphenyl)-2-methyl-3-oxopentyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OCC(C(=O)CCC2=CC=C(OC)C=C2)C)C(O)C(O)C(O)C1C(O)=O
Compound: 3-Methylellagic acid 8-(2-acetylrhamnoside)
SMILES: O1C(C(O)C(O)C(OC(=O)C)C1OC=2C=3OC(=O)C=4C=5C3C(=CC2O)C(OC5C(OC)=C(O)C4)=O)C
Compound: 6-Hydroxy-2-bornanone glucoside
SMILES: O(C1C2(C(C(C1)CC2=O)(C)C)C)C3OC(C(O)C(O)C3O)CO
Compound: [(16R)-5,7-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid
SMILES: S(OC1C(CCC[C@]2(OC2CC(NC(=O)CC(O)C(C(=O)C1=C)(C)C)/C(/C)=C/C=3N=C(SC3)C)C)C)(O)(=O)=O
Compound: Urolithin A
SMILES: O1C2=C(C3=C(C=C(O)C=C3)C1=O)C=CC(O)=C2
Compound: 6-Hydroxykaempferol 3,6-dimethyl ether 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC=C(O)C=C4)=C2)CC
Compound: Epishyobunone
SMILES: O=C1C(CCC(C1C(C)=C)(C)C=C)C(C)C
Compound: 3,4,5-trihydroxy-6-{4-[(E)-2-{2,3,5-trihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C=3C(O)=C(O)C(=C(O)C3)\C=C\C(C)C)C(O)=O
Compound: 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C(O)=O
Compound: 6-[4-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C(O)C(O)C1CO
Compound: Avenalumin III
SMILES: O1C(=NC=2C(=CC=CC2)C1=O)/C=C/C=C/C3=CC=C(O)C=C3
Compound: Bisacurone epoxide
SMILES: O1C2C1C(O)(C(O)CC2C(CC(=O)C=C(C)C)C)C
Compound: (S)-2,3,4,5-tetrahydrodipicolinate(2-)
SMILES: [O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O
Compound: Limocitrin
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC(OC)=C(O)C=C3)C(O)=CC(O)=C2OC
Compound: 6-{[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.0?,??.0?,?.0??,??]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-15-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C3C(OC4=C(C3=O)C(OC=5C4=CC(O)=C(O)C5)C=C(C)C)=C(C=6OC(C=CC26)(C)C)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: 7-Hydroxy-5,4'-dimethoxyflavone 8-C-rhamnoside
SMILES: O1[C@](C(O)C(O)[C@@H](O)[C@@H]1C)(C2=C3OC(=CC(=O)C3=C(OC)C=C2O)C4=CC=C(OC)C=C4)[H]
Compound: Nigellidine
SMILES: O=C1C2=C(N3N(CCCC3)C2=CC(=C1)C)C4=CC=C(O)C=C4
Compound: alpha-Terpineol formate
SMILES: O(C(C1CCC(=CC1)C)(C)C)C=O
Compound: 4',7-Di-O-methylcatechin
SMILES: O1C(C(O)CC=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3
Compound: (4E,8E,9Me-d19:2)sphingosine
SMILES: O[C@@H]([C@@H](N)CO)\C=C\CC\C=C(\CCCCCCCCC)/C
Compound: Prenyl arabinosyl-(1->6)-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC=C(C)C)COC2OCC(O)C(O)C2O
Compound: 4,7,10,13,16,19-Docosahexaynoic acid
SMILES: OC(=O)CCC#CCC#CCC#CCC#CCC#CCC#CCC
Compound: Stearyl citrate
SMILES: O(CCCCCCCCCCCCCCCCCC)C(=O)CC(O)(CC(O)=O)C(O)=O
Compound: UDP-alpha-D-galactosamine
SMILES: N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O
Compound: 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=CC=C4)C(O)C(O)C1CO
Compound: 3,4,5-trihydroxy-6-(2-hydroxy-3-methoxyphenoxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=C(OC)C=CC2)C(O)=O
Compound: 2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one
SMILES: O1C(C2(O)C=C(O)C(=O)C=C2)=C(OC)C(=O)C=3C1=CC(OC)=C(OC)C3O
Compound: (R)-1-O-b-D-glucopyranosyl-1,3-octanediol
SMILES: O1C(C(O)C(O)C(O)C1OCCC(O)CCCCC)CO
Compound: 6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C3OC4=C(OC)C=C(CCCC(O)C(=O)CC(O)C(=C3)C=C2)C=C4)C(O)C(O)C(O)C1C(O)=O
Compound: Stoloniferone G
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CCC(C(C)C)=C)C)[H])(C1)C)[H])(C[C@@H](O)[C@]4(O)[C@@]2(C(=O)[C@H](O)C=C4)C)[H])[H]
Compound: N-(1-Deoxy-1-fructosyl)threonine
SMILES: O1C(O)([C@@H](O)[C@H](O)[C@H]1CO)CN[C@@H](C(O)C)C(O)=O
Compound: 3-(4-methoxyphenyl)propan-1-ol
SMILES: OCCCC1=CC=C(OC)C=C1
Compound: 6-[5-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C(O)C=C4)CO
Compound: Simulansamide
SMILES: O(C=1C=C2C(N(C)C=O)=C(C3=C(O)C(OC)=C(OC)C=C3)C=CC2=CC1OC)C
Compound: 3-O-(alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyl) butyl 3S-hydroxybutanoate
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1O[C@H](CC(OCCCC)=O)C)CO[C@@H]2OC[C@H](O)[C@H](O)C2O
Compound: 6-(5-ethyl-2-hydroxy-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=CC(=CC(OC)=C2O)CC)C(O)C(O)C(O)C1C(O)=O
Compound: Tyramine glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)CCN)C(O)=O
Compound: Myrigalone H
SMILES: O(C1=C(C(=O)CCC2=CC=CC=C2)C(O)=C(C(O)=C1)C)C
Compound: Lamivudine sulfoxide
SMILES: S1(=O)C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N
Compound: 12-(3,4-dihydroxyphenyl)-13-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one
SMILES: O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(OC)=C(O)C=C6)C(O)C(O)C(O)C1CO
Compound: Capsianoside IV
SMILES: O(C1C(O)C(O)C(OC1OC(CC/C=C(/CC/C=C(/CC/C=C(\C)/C(O)=O)\C)\C)(C)C=C)CO)C2OC(C(O)C(O)C2O)CO
Compound: Withangulatin A
SMILES: O1[C@@]23[C@]([C@@]4([C@]([C@@]5(O)[C@](CC4)(C(=C[C@@H]5OC(=O)C)[C@@H]([C@@]6(OC(=O)C(=C(C6)C)C)[H])C)C)(C[C@@]12[H])[H])[H])(C)C(=O)C=C[C@@H]3O
Compound: ent-16-epi-16-J1-PhytoP
SMILES: O=C1[C@H]([C@@H](CCCCCCCC(O)=O)C=C1)/C=C/[C@@H](O)CC
Compound: (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
SMILES: OC(=O)CC(CC(O)=O)/C(=C/C)/C=O
Compound: coenzyme gamma-F420-2
SMILES: C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Compound: Desoxylimonin
SMILES: O1C2C3(C4C(C=5C(CC4)(C(OC(=O)C5)C=6C=COC6)C)(C(=O)CC3C1(C)C)C)COC(=O)C2
Compound: (R)-Rutaretin 1'-(6''-sinapoylglucoside)
SMILES: O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2O)(C)C)C4OC(C(O)C(O)C4O)COC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5
Compound: 26,26,26-trifluoro-25-hydroxyvitamin D3 / 26,26,26-trifluoro-25-hydroxycholecalciferol
SMILES: FC(F)(F)C(O)(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)C
Compound: Capsianoside V
SMILES: O1C(OC(CC/C=C(/CC/C=C(/CC(O)/C=C(\C)/C(O)=O)\C)\CO)(C)C=C)C(O)C(O)C(O)C1CO
Compound: 3-trans-Caffeoyltormentic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C)C(=O)/C=C/C6=CC(O)=C(O)C=C6
Compound: Methyl 2-octynoate
SMILES: O(C(=O)C#CCCCCC)C
Compound: Caffeic acid 3-O-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C(C=CC2O)/C=C/C(O)=O)C(O)=O
Compound: (3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one
SMILES: OC1(C(CC(O)CC1(O)C)(C)C)/C=C/C(=O)C
Compound: DG(15:1(9Z)/18:3(9Z,12Z,15Z)/0:0)[iso2]
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: cis-p-Coumaroylcorosolic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C)C(=O)/C=C/C6=CC=C(O)C=C6
Compound: 3-(1,2,4-trihydroxybutyl)-1H-isochromen-1-one
SMILES: O1C(C(O)C(O)CCO)=CC=2C(C1=O)=CC=CC2
Compound: 6-Hydroxypentadecanedioic acid
SMILES: OC(CCCCCCCCC(O)=O)CCCCC(O)=O
Compound: 24-Hydroxyglabrolide
SMILES: O1C2C3(C(C=4C(C5(C(C6(C(CC5)C(C(O)CC6)(CO)C)C)C(=O)C4)C)(CC3)C)CC(C2)(C1=O)C)C
Compound: 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside
SMILES: O1C2(C1(CC(OC3OC(C(O)C(O)C3O)CO)CC2(C)C)C)/C=C/C(O)C
Compound: ergosta-3beta,5alpha,6beta,25-tetrol
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(O)(C)C)C)C)[H])(CC3)C)[H])(C[C@H]1O)[H])[H])(CC[C@H](O)C2)C
Compound: {[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-2-yl]methoxy}sulfonic acid
SMILES: S(OCC1(OC2=C(C(O)=C3C(OC(=C(C3=O)C/C=C(\CCC=C(C)C)/C)C4=C(O)C=C(O)C=C4)=C2)C=C1)C)(O)(=O)=O
Compound: 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\C2C(CC(=O)C=C2C)(C)C)C)COC3OCC(O)(C3O)CO
Compound: Bn-NCC-2
SMILES: O=C1C(C(C=2NC(=C(C21)C)CC=3NC(=C(C3CCOC4OC(C(O)C(O)C4O)CO)C)C=O)C=5NC(=C(C5CCC(O)=O)C)CC6NC(=O)C(=C6C)C=C)C(O)=O
Compound: Hv-NCC-1
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(O)CO)C(OC)=O
Compound: (-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside]
SMILES: O(C1C(O)C(O)C(OC1OC2=C(OC)C=C(CC3C(CC4=CC(OC)=C(O)C=C4)C(OC3)=O)C=C2)CO)C5OCC(O)(C5O)CO
Compound: 1,2-dihydro-alpha-santonin
SMILES: [H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C
Compound: 9,10-Dihydro-10-(3,4-dihydroxyphenyl)-pyrano[2,3-h]catechin-8-one
SMILES: O1[C@@H]([C@@H](O)CC2=C1C=3[C@H](CC(OC3C=C2O)=O)C4=CC(O)=C(O)C=C4)C5=CC(O)=C(O)C=C5
Compound: Isorheagenine
SMILES: O1C2C(N(CCC=3C2=CC=4OCOC4C3)C)C5=C(C1O)C=6OCOC6C=C5
Compound: Acuminoside
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(\CCC=C(C)C)/C)COC2OCC(O)(C2O)CO
Compound: Gibberellin A86
SMILES: O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5O)=C
Compound: 9-Hydroxy-helminthosporol
SMILES: OC([C@@]1([C@]2([C@@H]([C@@](CC1)(C(=C2C=O)C)C)CO)[H])[H])(C)C
Compound: PI(14:1(9Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCC)(O)=O
Compound: (3beta,11alpha,13beta)-3,11,13-Oleananetriol
SMILES: OC12C(C3(C(C4(C(CC3)C(C(O)CC4)(C)C)C)C(O)C1)C)(CCC5(C2CC(CC5)(C)C)C)C
Compound: Avocadyne
SMILES: OC(CCCCCCCCCCCC#C)CC(O)CO
Compound: MG(18:3(6Z,9Z,12Z)/0:0/0:0)
SMILES: O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)CO
Compound: Cinncassiol D1 glucoside
SMILES: O1C2C3(O)C4(C1(O)CC(C3CC4C(COC5OC(C(O)C(O)C5O)CO)C)(C6C2C(O)(CC6)C)C)C
Compound: Ethylvanillin glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OCC)C=C(C=C2)C=O)CO
Compound: Semilepidinoside A
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)CC=3NC=CN3)CO
Compound: Santalyl acetate
SMILES: O(C\C(=C\CCC1(C2CC(C1=C)CC2)C)\C)C(=O)C
Compound: Benzoyl glucuronide (Benzoic acid)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C2=CC=CC=C2)C(O)=O
Compound: 28:2(9Z,21Z)
SMILES: OC(=O)CCCCCCC/C=C\CCCCCCCCCC/C=C\CCCCCC
Compound: Embigenin 2''-(2'''-acetylrhamnoside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC2OC)[H])CO)[C@@H]5OC([C@H](O)[C@H](O)C5OC(=O)C)C
Compound: (S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside]
SMILES: O(C1C(O)C(O)C(OC1OC(C2=CC=CC=C2)C#N)CO)C3OCC(O)(C3O)CO
Compound: 3,4,5-trihydroxy-6-{[4-hydroxy-5-(3-hydroxyphenyl)pentanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(=O)CCC(O)CC2=CC(O)=CC=C2)C(O)C(O)C(O)C1C(O)=O
Compound: Oleuroside
SMILES: O1C(OC2OC=C(C(C2C=C)CC(OCCC3=CC(O)=C(O)C=C3)=O)C(OC)=O)C(O)C(O)C(O)C1CO
Compound: 4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl}-2-methoxybenzen-1-olate
SMILES: S(O)(=O)C=1C=2CC(O)C(OC2C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C1)C4=CC(OC)=C(O)C=C4
Compound: L-dopaquinone
SMILES: N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O
Compound: Wyeronic acid
SMILES: O1C(=CC=C1C(=O)C#C/C=C/C)/C=C\C(O)=O
Compound: 5-Hydroxy-7,8,2',3'-tetramethoxyflavone 5-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=C(OC)C(OC)=CC=C4)C(OC)=C(OC)C2)CO
Compound: 3-(2-Furanylmethyl)-1H-pyrrole
SMILES: O1C(CC2=CNC=C2)=CC=C1
Compound: 3-O-fucopyranosyl-2-acetamido-2-deoxyglucopyranose
SMILES: O1[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(=O)C)C=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C
Compound: MG(0:0/20:3(11Z,14Z,17Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)C(CO)CO
Compound: Bn-NCC-1
SMILES: O=C1C(C(C=2NC(=C(C21)C)CC=3NC(=C(C3CCOC(=O)CC(O)=O)C)C=O)C=4NC(=C(C4CCC(O)=O)C)CC5NC(=O)C(=C5C)C=C)C(O)=O
Compound: 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,23-tetrol
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](CCO)C)[H])[H])C
Compound: Benzyl glycinate
SMILES: O(CC1=CC=CC=C1)C(=O)CN
Compound: Catechin-4-ol 3-O-beta-D-galactopyranoside
SMILES: O([C@@H]1OC([C@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4
Compound: 1,17-Diamino-4,9,13-triazaheptadecane
SMILES: N(CCCCNCCCN)CCCNCCCCN
Compound: tetrathionic acid
SMILES: OS(=O)(=O)SSS(O)(=O)=O
Compound: Butyl 3-O-beta-D-glucopyranosyl-butanoate
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC(CC(OCCCC)=O)C)CO
Compound: 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one
SMILES: O=C(\C=C\C1C(CCC=C1C)(C)C)CCC=C
Compound: Isosakuranin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO
Compound: PG(12:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (3b,4b,11b,14b)-11-Ethoxy-3,4-epoxy-14-hydroxy-12-cyathen-15-al 14-xyloside
SMILES: O1C23C1(CCC2(CCC4(C3CC(OCC)C(=CC4OC5OCC(O)C(O)C5O)C=O)C)C)C(C)C
Compound: Asparaginyl-Aspartic acid
SMILES: O=C(NC(CC(O)=O)C(O)=O)C(N)CC(=O)N
Compound: Ganoderenic acid C
SMILES: O[C@@H]1[C@@]2([C@@]([C@H](C1)/C(/C)=C\C(=O)CC(C)C(O)=O)(CC(=O)C=3[C@@]4([C@](C([C@@H](O)CC4)(C)C)(C[C@H](O)C23)[H])C)C)C
Compound: Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC=C)COC3OC(C(O)C3O)CO
Compound: 9(11)-Dehydroglycyrrhetic acid
SMILES: O[C@@H]1C([C@]2([C@@](C=3[C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@](C5)(C)C(O)=O)C)[H])=CC3)C)(CC2)C)(CC1)C)[H])(C)C
Compound: Erysothiopine
SMILES: S(OC=1C=C2C(C34N(CC2)CC=C3C=CC(OC)C4)=CC1O)(=O)(=O)CC(O)=O
Compound: 3-fumarylpyruvate(2-)
SMILES: [O-]C(=O)\C=C\C(=O)CC(=O)C([O-])=O
Compound: 4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose
SMILES: O(C1C(OC2C(O)C(O)C(OC2)O)OCC(O)C1O)C3OC(C(OC)C(O)C3O)C(O)=O
Compound: Haploside C
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: 5,8-dihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-3,7-dimethoxy-4H-chromen-4-one
SMILES: O1C(C2(O)C=C(OC)C(=O)C=C2)=C(OC)C(=O)C3=C1C(O)=C(OC)C=C3O
Compound: Rivenprost
SMILES: S(CC[C@@H]1[C@H]([C@H](O)CC1=O)/C=C/[C@@H](O)CC2=CC(=CC=C2)COC)CCCC(OC)=O
Compound: Palmitic acid(d3)
SMILES: OC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H]
Compound: 6-(2-{5,7-dihydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}-4,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C3=C(OC(C=4C(OC5OC(C(O)C(O)C5O)C(O)=O)=CC(O)=C(O)C4)=CC3=O)C=C2O
Compound: (Z)-Resveratrol 3,4'-diglucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(OC4OC(C(O)C(O)C4O)CO)C=C3)CO
Compound: Isoscoparin 2''-O-ferulate
SMILES: O1[C@](C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(OC)=C(O)C=C5)C=C3O)[H]
Compound: Kaempferol 3-(2''-caffeylglucoside)-7-rhamnoside
SMILES: O1C([C@@H](O)C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)[C@H](O)C6O)C)=CC4O)CO
Compound: 3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILES: OC(C1=CC(OC)=C(OC)C(OC)=C1)CC(O)=O
Compound: D-lysine
SMILES: NCCCC[C@@H](N)C(O)=O
Compound: 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside]
SMILES: OC1(C(CC(O)C=C1C)(C)C)CCC(OC2OC(C(O)C(O)C2O)COC3OCC(O)(C3O)CO)C
Compound: 5,4'-Dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=CC3=O)C4=C(OC)C(OC)=C(O)C=C4)C(OC)=C(OC)C2)CO
Compound: Hydromorphone-3-glucoside
SMILES: O1[C@@]2([C@]34[C@]([C@](N(CC3)C)(CC5=C4C1=C(OC6OC(C(O)C(O)C6O)CO)C=C5)[H])(CCC2=O)[H])[H]
Compound: (R)-Isobyakangelicin 3'-glucoside
SMILES: O1C(OC(C(O)COC2=C3C(OC=C3)=C(OC)C=4OC(=O)C=CC24)(C)C)C(O)C(O)C(O)C1CO
Compound: Stoloniferone H
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(C1)C)[H])(C[C@@H](O)[C@]4(O)[C@]2(C)C(=O)C=CC4)[H])[H]
Compound: TG(16:1(9Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 12-Dihydrodalbinol O-glucoside
SMILES: O1C2C(O)(C(O)C3=C1C=4CC(OC4C=C3)C(CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6
Compound: TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: O([C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 7-Hydroxy-5-methoxy-6-methylflavan
SMILES: O1[C@@H](CCC2=C1C=C(O)C(=C2OC)C)C3=CC=CC=C3
Compound: Lacto-N-triaose
SMILES: O([C@H]1[C@@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO
Compound: glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
Compound: Propofol glucuronide
SMILES: O1[C@@H](OC2=C(C(C)C)C=CC=C2C(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Diadenosine diphosphate
SMILES: P(O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)N2C3=NC=NC(N)=C3N=C2)(OP(OC[C@H]4O[C@@H](N5C6=NC=NC(N)=C6N=C5)[C@H](O)[C@@H]4O)(O)=O)(O)=O
Compound: xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one
SMILES: O1CC(O)C(=O)C(OC)=C1C
Compound: 5-Formiminotetrahydrofolic acid
SMILES: O=C1NC(=NC=2NCC(N(C21)C=N)CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)N
Compound: (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one
SMILES: OC1(C2C(CC1)C(CC(=O)C(C2)=C(C)C)=C)C
Compound: Isorhamnetin 3-(4''',6'''-diacetylglucosyl) (1->3)-galactoside
SMILES: O(C1[C@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@@H]1O)CO)[C@@H]5OC([C@@H](OC(=O)C)C(O)C5O)COC(=O)C
Compound: 5,7-Dihydroxy-6-C-methylflavone 7-xylosyl-(1->3)-xyloside
SMILES: O([C@@H]1C(O)[C@@H](OC[C@H]1O)OC2=C(C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O
Compound: Kinetin-7-N-glucoside
SMILES: O1[C@H](N2C3=C(N=C2)N=CN=C3NCC=4OC=CC4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: Neryl arabinofuranosyl-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(\CCC=C(C)C)/C)COC2OC(C(O)C2O)CO
Compound: Cadabicine methyl ether
SMILES: O1C=2C=C(C=CC(=O)NCCCCNCCCNC(=O)C=CC3=CC=C1C=C3)C=CC2OC
Compound: L-threonine
SMILES: C[C@@H](O)[C@H](N)C(O)=O
Compound: DL-Ornithino-L-alanine
SMILES: OC(=O)C(N)CCCNCC(N)C(O)=O
Compound: {2-hydroxy-2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propoxy}sulfonic acid
SMILES: S(OCC(O)(C1OC2=C(C1)C=C3C(OC(=O)C(C(C)(C)C=C)=C3)=C2)C)(O)(=O)=O
Compound: 2-Oleoylglycerophosphocholine
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)CO)(O)=O
Compound: Threoninyl-Asparagine
SMILES: OC(C(N)C(=O)NC(CC(=O)N)C(O)=O)C
Compound: PE(12:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCC)(OCCN)(O)=O
Compound: L-Menthyl acetoacetate
SMILES: O([C@@H]1[C@H](CC[C@@H](C1)C)C(C)C)C(=O)CC(=O)C