MonarchInit/C3PO huggingface dataset:
Compound: (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl octanoate
SMILES: O(C(=O)CCCCCCC)C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C
Compound: (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2O)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: 1-Hexanol arabinosylglucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCCCCC)COC2OC(C(O)C2O)CO
Compound: Ipomeamaronol
SMILES: O1C(CCC1C=2C=COC2)(CC(=O)CC(CO)C)C
Compound: pantetheine 4'-phosphate
SMILES: CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS
Compound: 3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2OC)C(O)C(O)C(O)C1C(O)=O
Compound: N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine
SMILES: O=C(NC(CCCNC(=O)C)C(O)=O)CCC(N)C(O)=O
Compound: 3beta-Hydroxycinnamolide
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3(C(=CC2)C(OC3)=O)[H])(CC1)C)[H])(C)C
Compound: Arginyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CCCN=C(N)N
Compound: OHODiA-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: 2-Propenyl phenylacetate
SMILES: O(C(=O)CC1=CC=CC=C1)CC=C
Compound: Phomopsin B
SMILES: O1C(C(NC(=O)C(NC(=O)C(NC)C(O)C2=CC1=C(O)C=C2)C(C)=C)C(=O)N3C(C=CC3)C(=O)N/C(=C(/CC)\C)/C(=O)N/C(=C/C(O)=O)/C(O)=O)(CC)C
Compound: Mintsulfide
SMILES: S1C2C3(C(C(CC3)C(C)C)C1C(CC2)=C)C
Compound: 1,5-Dibutyl methyl hydroxycitrate
SMILES: OC(C(O)C(OCCCC)=O)(CC(OCCCC)=O)C(OC)=O
Compound: (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside
SMILES: O1C(N2OC(=O)C(=C2)CC(N)C(O)=O)C(O)C(O)C(O)C1CO
Compound: oxaloacetic acid 4-methyl ester
SMILES: COC(=O)CC(=O)C(O)=O
Compound: Camellenodiol
SMILES: OC1C(C2C(C3C(C4(C(C5C(O)(C(=O)C4)CCC(C5)(C)C)=CC3)C)(CC2)C)(CC1)C)(C)C
Compound: Lycoperdic acid
SMILES: O1C(CCC1=O)(CC(N)C(O)=O)C(O)=O
Compound: Carindone
SMILES: O1C2C3(C(CC(CC3)C(O)(C)C)=C(C(=O)C2C(=O)C14CC5(C(CC(CC5)C(O)(C)C)=C(C4=O)C)C)C)C
Compound: Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)
SMILES: O(C(O[C@@H](C1=CC=CC=C1)C#N)C(O)C(OC)=O)C(CO)C(OC)=O
Compound: 8-heptadecenal
SMILES: [H]C(=O)CCCCCCC([H])=C([H])CCCCCCCC
Compound: 1-Isopropyl citrate
SMILES: OC(CC(OC(C)C)=O)(CC(O)=O)C(O)=O
Compound: [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]oxidanium
SMILES: O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5)C6OC(C(O)C(O)C6O)CO
Compound: Niazidin
SMILES: S=C(OC#N)NCC1=CC=C(OC2OC(C(O)C(O)C2O)C)C=C1
Compound: CDP-DG(a-13:0/i-13:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(O)=O)(O)=O
Compound: 1-O-Galloylglycerol
SMILES: O(CC(O)CO)C(=O)C1=CC(O)=C(O)C(O)=C1
Compound: 3',4',5,7-tetrahydroxy-3-methoxyflavone
SMILES: COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1
Compound: 17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione
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: (1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucoside
SMILES: O(C1C2(CC(C(C2=O)(CO)C)C1)C)C3OC(C(O)C(O)C3O)CO
Compound: 11-Deoxoglycyrrhetinic 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)[H])(CC1)C)[H])(C)C
Compound: 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(O)C4=C2OC(=CC4=O)C5=CC(O)=C(O)C=C5
Compound: 1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorcholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CC=4C=C(C=CC4)C)C)[H])(CCC2)C)[H])\C([C@@H](O)C1)=C
Compound: 3,4-Dimethyl-5-pentyl-2-furanpropanoic acid
SMILES: O1C(CCCCC)=C(C(=C1CCC(O)=O)C)C
Compound: Preisocalamendiol
SMILES: O=C1[C@H](C(C)C)CCC(=CCCC(C1)=C)C
Compound: Asparaginyl-Histidine
SMILES: O=C(NC(CC=1NC=NC1)C(O)=O)C(N)CC(=O)N
Compound: PS(14:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1,26-Hexacosanediol diferulate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(OC)=C(O)C=C1)C(=O)/C=C/C2=CC(OC)=C(O)C=C2
Compound: 7''-O-phosphohygromycin B
SMILES: CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O
Compound: (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside
SMILES: O(C1CC(CCC1C)C(O)(CO)C)C2OC(C(O)C(O)C2O)CO
Compound: 3b,16a-Dihydroxyandrostenone sulfate
SMILES: S(O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)CC(=O)C=C4O)C)(CC[C@@]2(C1)C)[H])[H])[H])(O)(=O)=O
Compound: Cartormin
SMILES: O1C(C2(O)C=3NC(C4OCC(O)C4O)=CC3C(O)=C(C2=O)C(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C(O)C1CO
Compound: 28-Hydroxyglycyrrhetic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(O)=O)CO)=CC3=O)C)(CC2)C)(CC1)C)(C)C
Compound: PC(4:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCC)([O-])=O
Compound: {11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid
SMILES: S(OC1C=2C=3C(OC(=O)C2C(=O)C1)=C4C5C(OC4=CC3OC)OC=C5)(O)(=O)=O
Compound: (+)-7-epi-Syringaresinol 4'-glucoside
SMILES: O1C(C2C(C(OC2)C3=CC(OC)=C(O)C(OC)=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C(OC)=C4
Compound: DIMBOA-Glc
SMILES: O1C(C(O)C(O)C(O)C1OC2OC3=C(N(O)C2=O)C=CC(OC)=C3)CO
Compound: (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]
SMILES: O(C1C(O)C(O)C(OC1OC(CC2=C(CCC(=C2)C)C(C)=C)(C)C=C)COC3OC(C(O)C(O)C3O)C)C4OC(C(OC5OC(C(O)C(O)C5O)C)C(O)C4O)C
Compound: Hydroxyhexamide
SMILES: S(=O)(=O)(NC(=O)NC1CCCCC1)C2=CC=C(C(O)C)C=C2
Compound: Dehydrooreadone
SMILES: O1C(O)C2C3C(C(C=CC3=O)(C)C)CC=C2C1
Compound: (2S,4S)-Monatin
SMILES: OC(CC=1C=2C(NC1)=CC=CC2)(CC(N)C(O)=O)C(O)=O
Compound: gamma-Glutamyl-S-methylcysteine
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(O)=O)C
Compound: Dihydrodeoxy-8-epiaustdiol
SMILES: OC1(C(O)C=2C(=C(C1=O)C)C=C(OC2)C)C
Compound: trans-p-Menthane-1,7,8-triol 8-glucoside
SMILES: O(C(C1CCC(O)(CC1)CO)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: 5beta-Cholane-3alpha,7alpha,12alpha,24-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](CCCO)C)[H])[H])C
Compound: 8-Butanoylneosolaniol
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3OC(=O)C)[H])(C=C([C@@H](OC(=O)CCC)C4)C)[H])COC(=O)C)C)C1
Compound: Delphinidin 3-arabinoside
SMILES: O1[C@H]([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(O)=C4)CO
Compound: Ganoderic acid L
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)(C(O)(CC(=O)CC(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: 6-[4-(6-carboxy-5-{3-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl}-3-methylcyclohex-3-en-1-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=CC(O)=C(C3C(C(C=C(C3)C)C=4C(O)=C(C=CC4O)C(=O)/C=C/C5=C(O)C=C(O)C=C5)C(O)=O)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 6-phospho-D-gluconate
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: Chlorin E6
SMILES: OC(=O)CC[C@H]1[C@@H](C=2N=C1C(=C3N=C(C(=C3C(O)=O)C)C=C4NC(=CC=5NC(C2)=C(C5C=C)C)C(=C4CC)C)CC(O)=O)C
Compound: PE(P-16:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO/C=C\CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 5,6-Dimethoxysterigmatocystin
SMILES: O1C2OC=CC2C=3C1=CC(OC)=C4C3OC5=C(C4=O)C(O)=CC(OC)=C5OC
Compound: 5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside
SMILES: O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C(O)=C(C=C4)CC=C(C)C)C=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O
Compound: 3'-(2''-Galloylglucosyl)-phloroacetophenone
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1CO)C3=C(O)C(=C(O)C=C3O)C(=O)C
Compound: Butyl 3-O-caffeoylquinate
SMILES: O(C1CC(O)(CC(O)C1O)C(OCCCC)=O)C(=O)/C=C\C2=CC(O)=C(O)C=C2
Compound: ent-Corey PG-Lactone Diol
SMILES: O1[C@]2([C@]([C@@H](C[C@H]2O)/C=C/[C@H](O)CCCCC)(CC1=O)[H])[H]
Compound: 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C3O[C@@H]([C@@H](O)[C@@H](OC)C3=C(OC)C2)C4=CC=C(O)C=C4)CC=C(C)C)CO
Compound: 1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 5-Hydroxythalidomide
SMILES: O=C1NC(=O)CCC1N2C(=O)C3=C(C2=O)C=CC(O)=C3
Compound: D-ribofuranosyl-ADP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Compound: Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C(=C\CCC(O)(C)C=C)/C)CO
Compound: Isopentyl beta-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC(C)C)CO
Compound: 3-(3,4-dihydroxyphenyl)-1-(2,3,4,5,6-pentahydroxyphenyl)prop-2-en-1-one
SMILES: OC1=C(C(O)=C(O)C(O)=C1O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: 6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1O)COC(=O)C([C@@H](O)CO)=C
Compound: (Z)-5-Octen-1-ol
SMILES: OCCCC/C=C\CC
Compound: Gluten exorphin B5
SMILES: O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC=2C=3C(NC2)=CC=CC3
Compound: N-gamma-Glutamyl-S-allylcysteine
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(O)=O)CC=C
Compound: 17-hydroxy stearic acid
SMILES: OC(CCCCCCCCCCCCCCCC(O)=O)C
Compound: 3-Hydroxy-2-methyl-[S-(R,R)]-butanoic acid
SMILES: O[C@@H]([C@@H](C)C(O)=O)C
Compound: (3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol
SMILES: OC12C(C3C(C4C(C(CC4)C(C)/C=C(/C(C(C)C)C)\C)(CC3)C)=CC1O)(CCC(O)C2)C
Compound: gamma-aminobutyric acid
SMILES: NCCCC(O)=O
Compound: 3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CC(=O)C2=C(OC)C3=C(OC=C3)C=C2)C(O)=O
Compound: Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate
SMILES: OC1C(C2C(C3C(C4(C(=C5C(CC4)(CCC(C5)(C)C(OC)=O)C)C=C3)C)(CC2)C)(CC1)C)(CO)C
Compound: Malvidin 3-(6-malonylglucoside) 5-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C(OC)=C5)COC(=O)CC(O)=O
Compound: Eriojaposide A
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\C2C(CC(=O)C=C2C)(C)C)C)COC3OCC(O)C(O)C3O
Compound: Oxazepam glucuronide
SMILES: ClC1=CC=2C(=NC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(=O)NC2C=C1)C4=CC=CC=C4
Compound: (7'R,8'R)-4,7'-Epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside
SMILES: O1C(OCC2C(OC3=C2C=C(C=C3O)CCCO)C4=CC(OC)=C(O)C=C4)C(O)C(O)C(O)C1CO
Compound: Merodesmosine
SMILES: OC(=O)C(N)CC/C(/CNCCCCC(N)C(O)=O)=C\CCCC(N)C(O)=O
Compound: Ganoderic acid epsilon
SMILES: O[C@@H]1C=2[C@]3([C@@]([C@](CC3=O)([C@@H](C[C@H](O)/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: 2',5'-Dihydroxychalcone
SMILES: OC1=C(C=C(O)C=C1)C(=O)/C=C/C2=CC=CC=C2
Compound: 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol
SMILES: O[C@@H]1[C@@]([C@]2([C@@](C3=C(C4[C@@](C(CC4)[C@@H](CCC=C(C)C)C)(CC3)C)CC2)(CC1)C)[H])(C)C(O)=O
Compound: alizarin
SMILES: Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O
Compound: Withaperuvin H
SMILES: S1[C@@]2(C3(O)[C@]([C@@]4([C@]([C@@]5(O)[C@@]([C@](O)(CC5)[C@@](O)([C@@]6(OC(=O)C(=C(C6)C)C)[H])C)(CC4)C)(C2)[H])[H])(C)C(=O)C=C[C@@]3(OC(O)C1)[H])[H]
Compound: 3-Caffeoylpelargonidin 5-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3C(=[O+]C(=C(OC(=O)/C=C/C4=CC(O)=C(O)C=C4)C3)C5=CC=C(O)C=C5)C=C(O)C2)CO
Compound: Glycerol trisinapate
SMILES: O(C(COC(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1)COC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3
Compound: Ganoderic acid B
SMILES: O[C@@H]1C=2[C@]3([C@@]([C@](CC3=O)([C@@H](CC(=O)C[C@@H](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: 6-octenal
SMILES: O=CCCCC/C=C/C
Compound: Viscutin 2
SMILES: O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(OC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)C1
Compound: Diphylloside B
SMILES: O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C
Compound: L-Agaridoxin
SMILES: O=C(NC1=CC(O)=C(O)C=C1)CCC(N)C(O)=O
Compound: butyl butyryllactate
SMILES: CCCCOC(=O)C(C)OC(=O)CCC
Compound: methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate
SMILES: OC1C(C(CCCC(OC)=O)C(=O)C1)/C=C/C=O
Compound: D-methionine
SMILES: CSCC[C@@H](N)C(O)=O
Compound: Zanthodioline
SMILES: O1C(C(O)C(O)C2=C1C3=C(N(C2=O)C)C(OC)=CC=C3)(C)C
Compound: 1-Octen-3-yl primeveroside
SMILES: O1C(C(O)C(O)C(O)C1OC(CCCCC)C=C)COC2OCC(O)C(O)C2O
Compound: 11,11-Difluoro-9Z-dodecenyl acetate
SMILES: FC(F)(/C=C\CCCCCCCCOC(=O)C)C
Compound: PG(O-16:0/0:0)
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Citbismine C
SMILES: O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(N(C7=C(C6=O)C=CC(OC)=C7OC)C)=CC5OC)C(O)(C)C
Compound: Luteolin 7-methyl ether
SMILES: O1C=2C(C(=O)C=C1C3=CC(O)=C(O)C=C3)=C(O)C=C(OC)C2
Compound: 7-hydroxyolanzapine
SMILES: S1C=2NC3=C(N=C(N4CCN(CC4)C)C2C=C1C)C=C(O)C=C3
Compound: 3,4,5-trihydroxy-6-[3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC=2C(CC=C(C)C)=C(O)C=CC2)C(O)C(O)C(O)C1C(O)=O
Compound: {[(2E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-yl]oxy}sulfonic acid
SMILES: S(OC(C1=CC=C(OC)C=C1)/C=C/C2=CC=CC=C2)(O)(=O)=O
Compound: trans-p-Menthane-7,8-diol 7-glucoside
SMILES: O(CC1CCC(CC1)C(O)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate
SMILES: S(C(CCC)CCOC(=O)C)C(=O)C
Compound: Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)
SMILES: O1[C@@H]([C@@H](OC(=O)C2(O)C(=O)CCC=C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C=C4
Compound: 3-O-(alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyl) butyl 3R-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: Patuletin 3-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)C
Compound: 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide
SMILES: O1[C@@H](OC=2C=3C[C@H](O)C(OC3C=C(O)C2)C4=CC(O)=C(C=C4)CC)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: 21-Hydroxyisoglabrolide
SMILES: O1C23C(CCC4(C5(C(C6(C(CC5)C(C(O)CC6)(C)C)C)C(=O)C=C42)C)C)(CC(O)C(C3)(C1=O)C)C
Compound: Quercetin 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)C4=CC(O)=C(O)C=C4)COC(=O)C
Compound: 1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone
SMILES: O=C(CC(C)C)C=1C=C(C=CC1O)C(=O)C
Compound: 6-{5-[12-(3,4-dihydroxyphenyl)-8,13-dihydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1(10),2(7),8-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=C(C3C4=C(OC(=O)C3)C=5CC(O)C(OC5C=C4O)C6=CC(O)=C(O)C=C6)C=CC2O)C(O)C(O)C(O)C1C(O)=O
Compound: 3-Oxo-12,18-ursadien-28-oic acid
SMILES: O=C1C(C2C(C3C(C4(C(=CC3)C=5C(CC4)(CCC(C5C)C)C(O)=O)C)(CC2)C)(CC1)C)(C)C
Compound: oleandomycin
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
Compound: 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside
SMILES: OC12C(C(CC1)C(O)(C3OC(=O)C(=C(C3)C)C)C)(CCC4C2CC=C5C4(C(OC(=O)C)CC(OC6OC(C(O)C(O)C6O)CO)C5)C)C
Compound: 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol
SMILES: O1[C@@H](O[C@@H]2[C@H](OC=C(NC(=O)C)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Compound: (E)-3-Octen-1-ol
SMILES: OCC\C=C\CCCC
Compound: Melanostatin
SMILES: O=C(N[C@@H](CC(C)C)C(=O)NCC(=O)N)[C@H]1NCCC1
Compound: 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)cholecalciferol
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)[C@@H](OCCO)[C@H](O)C3=C)[H])C)[H])C)(C)C
Compound: 4 Methyl N-ethylcathinone
SMILES: O=C(C(NCC)C)C1=CC=C(C=C1)C
Compound: 3-(2-Furanylmethylene)pyrrolidine
SMILES: O1C(\C=C/2\CCNC2)=CC=C1
Compound: Phaseolus e
SMILES: O1C23C4C5(C(C2C(C(O)C(OC6OC(C(O)C(O)C6O)CO)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5)=C
Compound: 3-methyl-4-(sulfooxy)but-2-enoic acid
SMILES: S(OC/C(/C)=C/C(O)=O)(O)(=O)=O
Compound: 10,11-Difluoro-8E,10E-dodecadien-1-ol
SMILES: F\C(\C=C\CCCCCCCO)=C(\F)/C
Compound: choline alfoscerate
SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
Compound: Bis-gamma-glutamylcysteinylbis-beta-alanine
SMILES: S(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O
Compound: (25R)-26,26,26-trifluoro-1alpha,25-dihydroxyvitamin D3 / (25R)-26,26,26-trifluoro-1alpha,25-dihydroxycholecalciferol
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)C[C@H](O)C3=C)[H])C)[H])C)C
Compound: 3',4'-Dihydroxychalcone
SMILES: OC=1C=C(C=CC1O)C(=O)\C=C\C2=CC=CC=C2
Compound: 11-deoxy-PGF1beta
SMILES: O[C@H]1[C@@H]([C@H](CC1)/C=C/[C@@H](O)CCCCC)CCCCCCC(O)=O
Compound: [4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
SMILES: S(OC1C(OC=2C(C1O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C(O)=C3)(O)(=O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,4,6-tetrahydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1=C(O)C(=C(O)C(O)=C1O)C(=O)/C=C/C2=CC=C(O)C=C2
Compound: (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone
SMILES: S(C(C)C(=O)C)C1=C(OC=C1)C
Compound: 23-trans-p-Coumaroyloxytormentic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C
Compound: 6-Hydroxyluteolin 7-xylosyl-(1->2)-xyloside
SMILES: O(C1[C@@H](O)[C@H](O)CO[C@H]1OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)[C@@H]5OC[C@@H](O)[C@H](O)C5O
Compound: (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanosta-7,9(11)-diene-15,24-dione
SMILES: O1C2(C3(C(C=4C(C5(C(C(C(O)CC5)(CO)C)CC4)C)=CC3)(C(=O)C2)C)C)C(CC1C(=O)CC)C
Compound: 4-pyridoxolactone
SMILES: Cc1ncc2COC(=O)c2c1O
Compound: Catechin-(4alpha->8)-gallocatechin-(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=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(O)=C9
Compound: Myricatomentoside II
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3CCCCC(=O)C(O)CC4=CC(C(C3)=C(OC)C2OC)=C(O)C=C4)CO
Compound: 3,4,5-trihydroxy-6-{[4-(4-hydroxyphenyl)-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC=2C(=C3OC(C=CC3=C4OC(=O)C=C(C24)C5=CC=C(O)C=C5)(C)C)C(=O)C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid
SMILES: OC1C[C@@]2(C3[C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@](O)([C@@H]5C)C)C(O)=O)[H])=CC3)C)(CCC2C(C1=O)(C)C)C)C
Compound: 3,4,5-trihydroxy-6-[(14-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl)oxy]oxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(C=C(O)C2)C=CCCCC(=O)CCCC(OC3=O)C)C(O)C(O)C(O)C1C(O)=O
Compound: Quinolacetic acid
SMILES: OC1(CC(O)=O)C=CC(=O)C=C1
Compound: 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OCC(CC2=CC=CC=C2)C=O)C(O)C(O)C(O)C1C(O)=O
Compound: 2,6-Dimethyl-7-octene-1,6-diol 8-O-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(CCCC(O)(C)C=C)C)CO
Compound: Cyclopassifloside VI
SMILES: OC1C23C4(C2)C(C5(C(CC4)(C(CC5)C(C(O)CC(=O)C(C)C)C)C)C)CCC3C(C(O)C1)(C)C(OC6OC(C(O)C(O)C6O)CO)=O
Compound: Cassitoroside
SMILES: O1C(OC=2C(=C(OC)C3=C(OC4OC(C(O)C(O)C4O)CO)C=C(OC)C=C3C2)C(=O)C)C(O)C(O)(C1)CO
Compound: N-malonylanthranilate
SMILES: [O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O
Compound: Pantoyllactone glucoside
SMILES: O(C1C(COC1=O)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: Ethylene brassylate
SMILES: O1C(=O)CCCCCCCCCCCC(OCC1)=O
Compound: Portuloside A
SMILES: O1C(OC(CCC(=O)C(C)=C)(C)C=C)C(O)C(O)C(O)C1CO
Compound: (3beta,6beta)-Furanoeremophilane-3,6-diol 6-acetate
SMILES: O(C1C2(C(CCC(O)C2C)CC=3OC=C(C13)C)C)C(=O)C
Compound: 7-oxo-11E,13-Tetradecadienoic acid
SMILES: O=C(CCCCCC(O)=O)CCC/C=C/C=C
Compound: Feniculin
SMILES: O(C1=CC=C(C=C1)/C=C\C)CC=C(C)C
Compound: 6-{[2-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C=3OC(=C(C(=O)C3C=C2)C/C=C(\C(O)CC=C(C)C)/C)C4=C(O)C=C(O)C=C4)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: Eremopetasinorone A
SMILES: O=C1[C@@H]([C@@]2([C@](CC1)(CC(=C2)C(=O)C)[H])C)C
Compound: 6-(4-ethyl-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(O)C=C(C=C2O)CC)C(O)C(O)C(O)C1C(O)=O
Compound: 8-Deoxy-11,13-dihydroxygrosheimin
SMILES: O1C2C3C(CC(=O)C3C)C(CCC2C(O)(C1=O)CO)=C
Compound: 3,4,5-trihydroxy-6-{2-hydroxy-6-methoxy-3-[1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(OC=2C(O)=C(C(C(=O)C3=C(O)C=C(O)C=C3O)C)C=CC2OC)C(O)C(O)C(O)C1C(O)=O
Compound: 11E-Tetradecenal
SMILES: O=CCCCCCCCCC/C=C/CC
Compound: 2-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILES: OC(CC1=CC(OC)=C(OC)C(OC)=C1)C(O)=O
Compound: PS(O-20:0/0:0)
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (S)-Isowillardiine
SMILES: OC(=O)C(N)CN1C(=O)NC=CC1=O
Compound: Monodemalonylmonardaein
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@H](O)C(O)C4O)COC(=O)/C=C/C5=CC=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC=C(O)C=C6)COC(=O)CC(O)=O
Compound: 2,3-Butanediol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C(O)C)C)CO
Compound: Lethedoside B
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(OC)C(OC)=C4)C=C(OC)C2)CO
Compound: Neoplathymenin
SMILES: OC=1C(=CC(O)=C(O)C1)C(=O)\C=C\C2=CC(O)=C(O)C=C2
Compound: PKOHA-PS
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: psychosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid
SMILES: O(C[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(CC3)=CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@@H](CCC[C@H](C)C(O)=O)C)[H])[H])C)C(=O)C
Compound: {4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid
SMILES: S(OC=1C(O)=CC(C2OC=3C(CC2OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(O)C=C(O)C3)=CC1O)(O)(=O)=O
Compound: Lucidenic acid H
SMILES: OC1C=2C3(C(C(CC3=O)C(CCC(O)=O)C)(CC(=O)C2C4(C(C(C(O)CC4)(CO)C)C1)C)C)C
Compound: Lysyl-Aspartate
SMILES: O=C(NC(CC(O)=O)C(O)=O)C(N)CCCCN
Compound: Ecklonialactone A
SMILES: O1[C@H]2[C@@H]1C[C@@]3([C@@]2(C=CCC=CCCCCC(O[C@H]3CC)=O)[H])[H]
Compound: 4'-N-desmethylolanzapine
SMILES: S1C=2NC=3C(N=C(N4CCNCC4)C2C=C1C)=CC=CC3
Compound: 15R-PGA2 methyl ester, 15-acetate
SMILES: O([C@H](CCCCC)\C=C\[C@@H]1[C@@H](C/C=C\CCCC(OC)=O)C(=O)C=C1)C(=O)C
Compound: 7-(3,4-dihydroxy-5-methoxyphenyl)-6,11-dihydroxy-3-(4-hydroxyphenyl)-2?,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
SMILES: O1C=2C3=C(C(O)=C1C=4C=C(OC)C(O)=C(O)C4)C=C(OC3=CC(=[OH+])C2)C5=CC=C(O)C=C5
Compound: N-Acetyl-b-neuraminic acid
SMILES: P(OC1(OC(C(NC(=O)C)C(O)C1)C(O)C(O)CO)C(O)=O)(OCC2OC(N3C=CC(=NC3=O)N)C(O)C2O)(O)=O
Compound: Corchoionoside B
SMILES: O1C(C(O)C(O)C(O)C1OCC(=O)\C=C\C2(O)C(CC(=O)C=C2C)(C)C)CO
Compound: 5,6-dihydroxyindole-2-carboxylate
SMILES: Oc1cc2cc([nH]c2cc1O)C([O-])=O
Compound: 2-(4-Hydroxyphenyl)naphthalic anhydride
SMILES: O1C(=O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O
Compound: R-cucujolide V
SMILES: O1[C@@H](CCCC=CCC=CCCCC1=O)C
Compound: 4,5-dihydroxy-6-(hydroxymethyl)-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: O1C(OCC2OC(O)C(O)C(O)C2O)C(OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)C(O)C(O)C1CO
Compound: Ethyl 3-(methylthio)butanoate
SMILES: S(C(CC(OCC)=O)C)C
Compound: Dihydroartemisinin (DHA)
SMILES: O1O[C@]2(O[C@]3(O[C@@H](O)[C@@H]([C@]4([C@@]13[C@]([C@@H](CC4)C)(CC2)[H])[H])C)[H])C
Compound: {4-[(1E)-3-hydroxy-3-(2,4,6-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(\C=C\C(O)C2=C(O)C(OC3OC(C(O)C(O)C3O)CO)=C(O)C=C2O)C=C1)(O)(=O)=O
Compound: 5,8,12-trihydroxy-9-octadecenoic acid
SMILES: OC(CCC(O)/C=C/CC(O)CCCCCC)CCCC(O)=O
Compound: 6-{3,5-dihydroxy-4-[2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=CC(O)=C(CC(O)CC3=CC(OC)=C(O)C=C3)C(O)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: Ethyl 7-epi-12-hydroxyjasmonate glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC\C=C\CC2C(CCC2=O)CC(OCC)=O)CO
Compound: (-)-Epigallocatechin 3-glucuronide
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4
Compound: (+)-Armillarin
SMILES: O[C@@]12[C@@]([C@@]3([C@@](CC(C3)(C)C)(C=C1C=O)[H])[H])(C[C@H]2O)C
Compound: 3-Furanmethanol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC=2C=COC2)CO
Compound: Avocadyne 1-acetate
SMILES: OC(CCCCCCCCCCCC#C)CC(O)COC(=O)C
Compound: Multiflorin A
SMILES: O([C@@H]1C(O)[C@H](O)[C@H](OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@@H](O)C(O)C5O)COC(=O)C
Compound: Dodecanal dimethyl acetal
SMILES: O(C(OC)CCCCCCCCCCC)C
Compound: Kanzonol E
SMILES: O1C(C=CC2=C1C=CC(=C2)C=3OC4=C(C=C(CC=C(C)C)C(O)=C4)C(=O)C3)(C)C
Compound: Tolmetin glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC=2N(C(=CC2)C(=O)C3=CC=C(C=C3)C)C)C(O)=O
Compound: 2-O-Acetylarbutin
SMILES: O1C(C(O)C(O)C(OC(=O)C)C1OC2=CC=C(O)C=C2)CO
Compound: Vitexin 7-O-glucoside 2''-p-coumarate
SMILES: O1[C@](C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C=C(O)C5=C3OC(=CC5=O)C6=CC=C(O)C=C6)[H]
Compound: Acacetin 7-rhamnosyl-(1->2)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2[C@@H](O)[C@H](O)C(O[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(OC)C=C5)CO)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C)CO
Compound: oxidized Watasenia luciferin
SMILES: OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1
Compound: Hydroxyprolyl-Tyrosine
SMILES: OC1CC(NC1)C(=O)NC(CC2=CC=C(O)C=C2)C(O)=O
Compound: 3,4,5-trihydroxy-6-[(2-methyl-3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid
SMILES: O1C(C1C2=CC=CC=C2)(COC3OC(C(O)C(O)C3O)C(O)=O)C
Compound: DG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: BL IV
SMILES: O1C2=C(C=3C1=CC(O)=C(O)C3)C(OC(=O)C)=C(OC(=O)C)C(=C2OC(=O)C)C4=CC=C(O)C=C4
Compound: bihapten 1 dimethyl ether
SMILES: COc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1OC
Compound: 8-Acetyl-T2 tetrol
SMILES: O1C2(C3(C4(C(OC2C(O)C3O)C=C(C(OC(=O)C)C4)C)CO)C)C1
Compound: 6,9-dioxo-decanoic acid
SMILES: O=C(CCCCC(O)=O)CCC(=O)C
Compound: trans-O-Methylgrandmarin
SMILES: O1C(C(O)C(OC)C=2C1=CC(OC)=C3C2OC(=O)C=C3)(C)C
Compound: Erinacine P
SMILES: O([C@@H]1[C@]2([C@@](C=3[C@@](CC2)(CCC3C(C)C)C)(C[C@@H](OC(=O)C)C(=C1)C=O)[H])C)[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O
Compound: Isosyringinoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2OC)\C=C\CO[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)CO)CO
Compound: N-acetyl-L-gamma-glutamyl phosphate
SMILES: CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O
Compound: PA(P-20:0/0:0)
SMILES: P(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: OG-PA
SMILES: P(OC[C@H](OC(=O)CCCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: Corchorifatty acid D
SMILES: O=C(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(O)CC
Compound: 3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid
SMILES: OC(C1=C(OC)C(OC)=C(OC)C=C1)CC(O)=O
Compound: Armillaripin
SMILES: OC12C(C3(C(C(OC(=O)C=4C(=CC(OC)=CC4O)C)C3)C(=C1)C=O)C)CC(C2)(C)C
Compound: 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
SMILES: O(C(C(O)C1=CC(OC)=C(O)C=C1)C)C2=C(OC)C=C(C=C2)CC=C
Compound: 3,4,5-trihydroxy-6-{2-hydroxy-4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)/C=C/C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2
Compound: (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid
SMILES: OC1C2(C(C(C1)C(C(OC(=O)C)C/C=C(\C)/C(O)=O)C)(CC=C3C4(C(C(C(O)CC4)(C)C)CC=C23)C)C)C
Compound: O2'-4a-cyclic-tetrahydrobiopterin
SMILES: O1C23NC([C@@H](O)[C@H]1C)CN=C3N=C(NC2=O)N
Compound: PG(17:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: diethyl 2-methyl-3-oxosuccinate
SMILES: CCOC(=O)C(C)C(=O)C(=O)OCC
Compound: [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: 2-[(sulfooxy)methyl]butanoic acid
SMILES: S(OCC(CC)C(O)=O)(O)(=O)=O
Compound: cis-Ethyl 4-heptenoate
SMILES: O(C(=O)CC/C=C\CC)CC
Compound: Ethyl (S)-3-hydroxybutyrate glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(CC(OCC)=O)C)CO
Compound: 2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid
SMILES: OC=1C(=CC(O)=C(O)C1O)C(=O)NCC(O)=O
Compound: L-Phosphoarginine
SMILES: P(O)(O)(=O)N\C(=N\CCCC(N)C(O)=O)\N
Compound: 1,2,3-Tris(1-ethoxyethoxy)propane
SMILES: O(C(COC(OCC)C)COC(OCC)C)C(OCC)C
Compound: Vanilloside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=O)CO
Compound: 2,5-Dipropyl-4-methylthiazole
SMILES: S1C(CCC)=C(N=C1CCC)C
Compound: Methyl 2E-hexenoate
SMILES: O(C(=O)\C=C\CCC)C
Compound: L-ribulose
SMILES: C(O)C(=O)[C@@H](O)[C@@H](O)CO
Compound: Polyporusterone B
SMILES: O[C@]12[C@@]([C@](CC1)([C@@](O)([C@H](O)CC(C(C)C)=C)C)[H])(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Compound: Lyoniresinol 9'-sulfate
SMILES: S(OCC1C(CC=2C(C1C3=CC(OC)=C(O)C(OC)=C3)=C(OC)C(O)=C(OC)C2)CO)(O)(=O)=O
Compound: (E)-2-hydroxydoxepin
SMILES: O1CC=2C(/C(/C3=C1C=CC(O)=C3)=C/CCN(C)C)=CC=CC2
Compound: 6-(4-{2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-5-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C(=CC(=C(O)C2)C(=O)C(O)C(O)C3=CC(CC=C(C)C)=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: Hamilcone
SMILES: O(C1=C(C(O)=CC(OC)=C1OC)C(=O)/C=C/C2=CC(O)=C(O)C=C2)C
Compound: Bismahanine
SMILES: O1C(CCC=C(C)C)(C=CC=2C=3NC4=C(C3C=C(C12)C)C=CC(O)=C4C=5C=C6C7=C(NC6=CC5O)C8=C(OC(CCC=C(C)C)(C=C8)C)C(=C7)C)C
Compound: 1-Hexylglycerol
SMILES: O(CCCCCC)C[C@@H](O)CO
Compound: 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate
SMILES: O1CC(CC2=CC=C(O)C=C2)C(=O)C3=C1C(OC(=O)C)=C(OC)C=C3O
Compound: 9-epi-9-J1-PhytoP
SMILES: O[C@H](CCCCCCCC(O)=O)\C=C\[C@H]1[C@@H](CC)C(=O)C=C1
Compound: 6-{2-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C=1C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(O)=O)=C(O)C=C(C1)/C=C/C4=C(O)C=C(O)C=C4)C5OC(C(O)C(O)C5O)C(O)=O
Compound: 1H-indole
SMILES: c1cc2ccccc2[nH]1
Compound: 8,9-Difluoro-8E,10E-dodecadien-1-ol
SMILES: F/C(/CCCCCCCO)=C(/F)\C=C\C
Compound: Bakkenolide D
SMILES: S(\C=C\C(OC1C2C(CC3(C2OC(=O)C)C(COC3=O)=C)(C(CC1)C)C)=O)C
Compound: EB 1213
SMILES: O(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=4C=C(C=CC4)C(O)(C)C
Compound: Ichangin 4-glucoside
SMILES: O1C23C4(C(C5(C(CC4=O)C(O)(C)C)C(OC6OC(C(O)C(O)C6O)CO)CC(OC5)=O)CCC2(C(OC(=O)C13)C=7C=COC7)C)C
Compound: (4-ethyl-2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid
SMILES: S(OC=1C(OC)=CC(CC)=CC1O)(O)(=O)=O
Compound: (2Z)-2-[(sulfooxy)methyl]but-2-enoic acid
SMILES: S(OC/C(=C/C)/C(O)=O)(O)(=O)=O
Compound: D-1,5-Anhydrofructose
SMILES: O1C(C(O)C(O)C(=O)C1)CO
Compound: 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(=C(OC)C(OC)=C3)CC=C(C)C
Compound: Glucosylisomaltol
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=C2)C(=O)C)CO
Compound: Lucidumol A
SMILES: O=C1C=2[C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](O)C(O)(C)C)C)[H])(CCC2[C@@]4([C@](C(C(=O)CC4)(C)C)(C1)[H])C)C)C
Compound: 2-O-Methyl-L-fucose
SMILES: O1C(C(O)C(O)C(OC)C1O)C
Compound: {[5-(4-methoxyphenyl)-2-methyl-3-oxopent-4-en-1-yl]oxy}sulfonic acid
SMILES: S(OCC(C)C(=O)/C=C/C1=CC=C(OC)C=C1)(O)(=O)=O
Compound: oleoside 11-methyl ester
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(O)=O
Compound: Methylthiomethyl hexanoate
SMILES: S(COC(=O)CCCCC)C
Compound: 6-[(4,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=3C(O)CC(OC3C=C(O)C2)(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: 7,8-Dihydrovomifoliol 9-[rhamnosyl-(1->6)-glucoside]
SMILES: OC1(C(CC(=O)C=C1C)(C)C)CCC(OC2OC(C(O)C(O)C2O)COC3OC(C(O)C(O)C3O)C)C
Compound: 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one
SMILES: O=C(\C=C\C=1C(CC=CC1C)(C)C)C
Compound: 6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC=CC=C2)C(O)=O
Compound: Neopetasitenine
SMILES: O1[C@@]2([C@H]1C)C[C@H]([C@](OC(=O)C)(C)C(OCC=3C(=O)[C@](OC2=O)(CCN(CC3)C)[H])=O)C
Compound: Quercetin 3-(3'',6''-diacetylgalactoside)
SMILES: O1C([C@H](O)C(OC(=O)C)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)C
Compound: (S)-Argpyrimidine
SMILES: OC(=O)C(N)CCCNC=1N=C(C(O)=C(N1)C)C
Compound: Perfoliatumin B
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1COC(=O)C2=CC=C(OC)C=C2)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O)C=C5)C=C3O)[H]
Compound: Clusin
SMILES: O1C(O)C(C(C1)CC2=CC=3OCOC3C=C2)CC4=CC(OC)=C(OC)C(OC)=C4
Compound: (+/-)-Isobutyl 3-methylthiobutyrate
SMILES: S(C(CC(OCC(C)C)=O)C)C
Compound: 24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxycholecalciferol
SMILES: O1C(C1C(O)(C)C)C#CC[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C
Compound: N-desalkyludenafil
SMILES: S(=O)(=O)(N)C1=CC(C2=NC=3C(=NN(C3C(=O)N2)C)CCC)=C(OCCC)C=C1
Compound: Hovenidulcigenin A
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: 11,12-Dihydrolactaroviolin
SMILES: O=CC1=C2C(=C(C=CC(C(C)C)=C2)C)C=C1
Compound: 1,3,11-Tridecatriene-5,7,9-triyne
SMILES: CC=CC#CC#CC#CC=CC=C
Compound: 2-Furanylmethyl butanoate
SMILES: O(CC=1OC=CC1)C(=O)CCC
Compound: 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid
SMILES: O1C(C1C(OO)/C=C/CCCCCCCC(O)=O)CCCCC
Compound: Isopetasoside
SMILES: O(C1C(C2(C(CC1)=CC(=O)C(C2)=C(C)C)C)C)C3OC(C(O)C(O)C3O)CO
Compound: cis-Resveratrol 3-sulfate
SMILES: S(OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(O)=C1)(O)(=O)=O
Compound: (R)-Byakangelicinn 2'-(3-methylbutanoate)
SMILES: O(C(C(O)(C)C)COC1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3)C(=O)CC(C)C
Compound: Glycitein 7-O-glucuronide
SMILES: O1[C@@H](OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Ethyl menthane carboxamide
SMILES: O=C(NCC)C1C(CCC(C1)C)C(C)C
Compound: {4-[1-hydroxy-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propyl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(C(O)CCC2=C(OC)C3=C(OC(C=C3)(C)C)C=C2)C=C1)(O)(=O)=O
Compound: Gancaonin D
SMILES: O1C2=C(C/C=C(/CO)\C)C(O)=CC(O)=C2C(=O)C(C3=CC(O)=C(OC)C=C3)=C1
Compound: {[3-(2-hydroxyphenyl)prop-2-en-1-yl]oxy}sulfonic acid
SMILES: S(OC\C=C\C=1C(O)=CC=CC1)(O)(=O)=O
Compound: 4-Acetyl-1-methylcyclohexene
SMILES: O=C(C1CCC(=CC1)C)C
Compound: 1-kestose
SMILES: OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3'-Sialyllactosamine
SMILES: O1[C@](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](N)C=O)[C@H](O)CO)[C@@H]2O)CO)(C[C@H](O)[C@@H](NC(=O)C)C1[C@H](O)[C@H](O)CO)C(O)=O
Compound: gamma-Glutaminyl-4-hydroxybenzene
SMILES: OC(=O)C(NC1=CC=C(O)C=C1)CCC(=O)N
Compound: 1-(3-Hydroxy-4-Methoxyphenyl)-1,2-ethanediol 3'-O-b-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C(O)CO)C=CC2OC)CO
Compound: 6-Amino-9H-purine-9-propanoic acid
SMILES: OC(=O)CCN1C2=NC=NC(N)=C2N=C1
Compound: Methyl 7-epi-12-hydroxyjasmonate glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC\C=C\CC2C(CCC2=O)CC(OC)=O)CO
Compound: 6-{4-[6-carboxy-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=CC(O)=C(C3C(C(C=C(C3)C)C4=C(O)C=CC=C4O)C(O)=O)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: {4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-14-yl}oxidanesulfonic acid
SMILES: S(OC1CCCC(=O)CC(O)C2=CC(OC3=C(OC)C=C1C=C3)=C(O)C=C2)(O)(=O)=O
Compound: Botryodiplodin
SMILES: O1C(O)C(C(C1)C(=O)C)C
Compound: 3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid
SMILES: S(OC1=C(OC)C=C(CC(=O)C(O)=O)C=C1)(O)(=O)=O
Compound: 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid
SMILES: O(C1=CC(=CC(OC)=C1)C(=O)NCC(O)=O)C
Compound: 2-aminomuconic acid
SMILES: [H]C(=CC=C(N)C(O)=O)C(O)=O
Compound: 5-{6-hydroxy-2-phenyl-4-[(E)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol
SMILES: O1C(C(C=2C1=CC(O)=CC2/C=C/C3=CC=CC=C3)C4=CC(O)=CC(O)=C4)C5=CC=CC=C5
Compound: Amphibine H
SMILES: O1C2C(N(CC2)C(=O)C(NC(=O)C(N(C)C)C)C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC=CC=4C=C1C=CC4OC
Compound: Capsicum annuum Fluorescent chlorophyll catabolite
SMILES: O=C1C(\C(=C/2\N=C(C(C2CCC(O)=O)C)CC3NC(=O)C(=C3C)C=C)\C=4NC(=C(C41)C)CC=5NC(=C(C5CC)C)C=O)C(OC)=O
Compound: 2S-aminohexadecanoic acid
SMILES: OC(=O)[C@@H](N)CCCCCCCCCCCCCC
Compound: 6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(O)C(=C3OC(=C(C(=O)C3=C2)C/C=C(\CCC=C(C)C)/C)C4=C(O)C=C(O)C=C4)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-19-norvitamin D3 / 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-19-norcholecalciferol
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)C(OCCCO)[C@H](O)C3)[H])C)[H])C)(C)C
Compound: 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside
SMILES: O(C1C(O)C(O)C(OC1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)CO)C5OC(C(O)C(O)C5O)C
Compound: 1,2-Bis(1-ethoxyethoxy)propane
SMILES: O(C(COC(OCC)C)C)C(OCC)C
Compound: 15-keto Fluprostenol isopropyl ester
SMILES: FC(F)(F)C1=CC(OCC(=O)\C=C\[C@@H]2[C@H]([C@@H](O)C[C@H]2O)C/C=C\CCCC(OC(C)C)=O)=CC=C1
Compound: 6-[3-(2-carboxyeth-1-en-1-yl)-5-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(=CC(OC)=C2)/C=C/C(O)=O)C(O)=O
Compound: 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene
SMILES: OCCC#Cc1ccc(s1)-c1cccs1
Compound: gamma-Glutamylcysteinylserine
SMILES: SCC(NC(=O)CCC(N)C(O)=O)C(=O)NC(CO)C(O)=O
Compound: 3-O-a-L-Fucopyranosyl-D-glucose
SMILES: O1[C@@H](OC([C@H](O)C(O)CO)[C@@H](O)C=O)[C@@H](O)C(O)C(O)C1C
Compound: 4-(sulfooxy)butanoic acid
SMILES: S(OCCCC(O)=O)(O)(=O)=O
Compound: PC(5:0/5:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC)COC(=O)CCCC)([O-])=O
Compound: beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid
SMILES: [As](=O)(CC1OC(OCC(O)COS(O)=O)C(O)C1O)(C)C
Compound: 5-O-Feruloylnigrumin
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(\COC(=O)/C=C/C2=CC(OC)=C(O)C=C2)/C#N)CO
Compound: Muscomin
SMILES: O1CC(CC2=CC=C(O)C=C2)C(=O)C=3C1=C(O)C(OC)=C(OC)C3O
Compound: Avocadene 2-acetate
SMILES: OC(CCCCCCCCCCCC=C)CC(OC(=O)C)CO
Compound: {4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-hydroxy-6-methoxyphenyl}oxidanesulfonic acid
SMILES: S(OC=1C(OC)=CC(CC(=O)C(=O)C2=C(O)C(OC)=C(O)C=C2O)=CC1O)(O)(=O)=O
Compound: Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene
SMILES: O1C(C1)(C2=C(OC(=O)C(C)C)C=C(C=C2)C)COC(=O)C(C)C
Compound: Mukurozidiol
SMILES: O(CC(O)C(O)(C)C)C1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3
Compound: 6-{5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=CC(=C2)/C=C/C3=CC(O)=CC(O)=C3)C(O)=O
Compound: 2-Methoxycarbonylphenyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C(OC)=O)CO
Compound: N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
SMILES: O(C1=C(CNC(=O)C(=O)NCCC=2N=CC=CC2)C=CC(OC)=C1)C
Compound: (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside
SMILES: O(C(C1CC(O)C(O)(CC1)C)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: Mozambioside
SMILES: O(C1C2C3(CC(C(O)(C3)CO)C1)CCC4C2(CC(=O)C=5OC=CC45)C)C6OC(C(O)C(O)C6O)CO
Compound: 1-O-Feruloylglucose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)CO
Compound: 5-methyl-octadecanoic acid
SMILES: OC(=O)CCCC(CCCCCCCCCCCCC)C
Compound: 1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone
SMILES: O1C(CCC=2C1=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C2O)C4=CC(OC)=C(OC)C=C4)(C)C
Compound: 28:3(5Z,9Z,21Z)
SMILES: OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCC/C=C\CCCCCC
Compound: trans-3-hydroxy-L-proline
SMILES: [C@H]1([C@H](CCN1)O)C(O)=O
Compound: Norrubrofusarin 6-beta-gentiobioside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3C(=CC(=O)C2)C=C4OC(=CC(O)=C4C3O)C)COC5OC(C(O)C(O)C5O)CO
Compound: Protoleucomelone
SMILES: O(C1=C(C(OC(=O)C)=C(OC(=O)C)C(=C1OC(=O)C)C2=CC=C(OC(=O)C)C=C2)C3=CC(OC(=O)C)=C(OC(=O)C)C=C3)C(=O)C
Compound: 2-decylfuran
SMILES: CCCCCCCCCCC1=CC=CO1
Compound: 1-O-(2-methoxy-hexadecyl)-sn-glycerol
SMILES: O(C(CCCCCCCCCCCCCC)COC[C@@H](O)CO)C
Compound: Rhamnellaflavoside A
SMILES: O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC3=O)C=C2O)[H]
Compound: Taraxacoside
SMILES: O1C(C(OC(=O)CC2=CC=C(O)C=C2)C(O)C(O)C1OC3CC(OC3)=O)CO
Compound: 13-Hydroxy-5'-O-methylmelledonal
SMILES: OC12C(C3C(O)(CC(C3O)(CO)C)C=C1C=O)(CC2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Compound: Pinocembrin 7-[4-(1-hydroxyethyl)phenyl] ether
SMILES: O1C(CC(=O)C=2C1=CC(OC3=CC=C(C(O)C)C=C3)=CC2O)C4=CC=CC=C4
Compound: 6''-O-p-Coumaroyltrifolin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: Hydralazine pyruvate hydrazone
SMILES: OC(=O)/C(=N\NC1=NN=CC=2C1=CC=CC2)/C
Compound: 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one
SMILES: CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CCC2C(O)CO
Compound: Vestitone 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OCC(CC3C=C2)C4=C(O)C=C(OC)C=C4)CO
Compound: Niazirinin
SMILES: O1[C@H]([C@H](OC(=O)C)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)CC#N)C
Compound: dehydronifedipine
SMILES: O(C(=O)C1=C(C(=C(N=C1C)C)C(OC)=O)C=2C([N+]([O-])=O)=CC=CC2)C
Compound: 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(=C3C(OC(=CC3=O)C)=C2)CC(=O)CC(O)C)CO
Compound: 6-{2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(OC)=C(C(O)=C2)CC=C(C)C)CC(=O)C3=C(O)C=C(O)C=C3)C(O)C(O)C(O)C1C(O)=O
Compound: Tetrahydrofurfuryl butyrate
SMILES: O1C(CCC1)COC(=O)CCC
Compound: (+/-)-Ethyl 2-hydroxy-2-methylbutyrate
SMILES: OC(CC)(C)C(OCC)=O
Compound: {3-[(1E)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(C=CC1)/C=C/C=O)(O)(=O)=O
Compound: 6-{3,5-dihydroxy-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC(OC)=C(OC)C(OC)=C3)=C(O)C=C(O)C2)C(O)=O
Compound: Retrofractamide A
SMILES: O1C2=C(OC1)C=CC(=C2)/C=C/CC\C=C\C=C\C(=O)NCC(C)C
Compound: glyoxylic acid
SMILES: [H]C(=O)C(O)=O
Compound: 1,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate/ 1,25-dihydroxy-22-oxacholecalciferol 3-hemiglutarate
SMILES: O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](OC(=O)CCCC(O)=O)C[C@H](O)C3=C)[H])C)[H])C)CCC(O)(C)C
Compound: 3,4,5-trihydroxy-6-{[(2E)-2-methylbut-2-enoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C(/C)=C/C)C(O)=O
Compound: Turpetholic acid A
SMILES: OC(CCCCCCCCC(O)CC(O)=O)CCC
Compound: PC(18:1(9Z)/4:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: Aldobiouronic acid D3
SMILES: O(C1C(O)C(O)COC1O)C2OC(C(O)C(O)C2O)C(O)=O
Compound: 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=C(O)C=C(OC)C=C2)CO
Compound: (3-Nitroamino)alanine
SMILES: OC(=O)C(N)CN[N+]([O-])=O
Compound: Delphinidin 3-(3''-p-coumaroylglucoside)
SMILES: O1[C@@H]([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C(O)=C5)CO
Compound: Methyl (R)-3-methyl-2-oxopentanoate
SMILES: O=C(C(CC)C)C(OC)=O
Compound: 6-(3-ethyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(CC)=CC(OC)=C2)C(O)=O
Compound: 4-amino-5-hydroxymethyl-2-methylpyrimidine
SMILES: Cc1ncc(CO)c(N)n1
Compound: alpha-hydroxysalmeterol
SMILES: O(CCCCCCNCC(O)C1=CC(=C(O)C=C1)CO)CCCC(O)C2=CC=CC=C2
Compound: Asparaginyl-Serine
SMILES: O=C(NC(CO)C(O)=O)C(N)CC(=O)N
Compound: (E)-10-Oxo-8-decenoic acid
SMILES: OC(=O)CCCCCC/C=C/C=O
Compound: Threoninyl-Lysine
SMILES: OC(C(N)C(=O)NC(CCCCN)C(O)=O)C
Compound: Methyl 1-(propylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SSC)CC)CCC
Compound: Murrayacinine
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C(=CC3=C2NC=4C3=CC=CC4)C=O)C
Compound: Mangicrocin
SMILES: O1C(C(O)C(O)C(O)C1CC(O/C(/C)=C/C=C\C(\C)=C\C=C\C=C(\C=C\C=C(/C(OC2OC(C(O)C(O)C2O)CO)=O)\C)/C)=O)C3=C(O)C4=C(OC=5C(C4=O)=CC(O)=C(O)C5)C=C3O
Compound: 1-(2-Furanylmethyl)-1H-pyrrole
SMILES: O1C(CN2C=CC=C2)=CC=C1
Compound: Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside
SMILES: O(C1C(O)C(O)C(OC1CO)OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)C4OC(C(O)C4O)CO
Compound: 4-Coumaroylputrescine
SMILES: O=C(NCCCCN)/C=C\C1=CC=C(O)C=C1
Compound: sphinganine 1-phosphate
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O
Compound: 2-[(ethylthio)methyl]furan
SMILES: CCSCC1=CC=CO1
Compound: (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomovitamin D3 / (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomocholecalciferol
SMILES: O[C@@H]([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#CCCCC(O)(CC)CC
Compound: 2'-Hydroxyfurano[2'',3'':4',3']chalcone
SMILES: O1C2=C(C(O)=C(C=C2)C(=O)/C=C/C3=CC=CC=C3)C=C1
Compound: 2,5-Undecadienal
SMILES: O=C\C=C\C\C=C\CCCCC
Compound: Ac-Ser-Asp-Lys-Pro-OH
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)CC(O)=O)CCCCN
Compound: (+)-threo-2-Amino-3,4-dihydroxybutanoic acid
SMILES: OC(C(N)C(O)=O)CO
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(C1=CC=CC=C1)CC=O
Compound: (3-Aminopropoxy)guanidine
SMILES: O(N=C(N)N)CCCN
Compound: 5-Megastigmen-7-yne-3,9-diol 9-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C#CC=2C(CC(O)CC2C)(C)C)C)CO
Compound: 4'-hydroxypropanolol
SMILES: O(CC(O)CNC(C)C)C=1C=2C(C(O)=CC1)=CC=CC2
Compound: 3-sulfopyruvic acid
SMILES: OC(=O)C(=O)CS(O)(=O)=O
Compound: Seryllysine
SMILES: OC(=O)C(NC(=O)C(N)CO)CCCCN
Compound: 3,7-Dimethyl-5-octene-1,7-diol 1-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC(C/C=C/C(O)(C)C)C)CO
Compound: 3-Mercaptoheptyl acetate
SMILES: SC(CCCC)CCOC(=O)C
Compound: Cysteinyl-Asparagine
SMILES: SCC(N)C(=O)NC(CC(=O)N)C(O)=O
Compound: Geranyl arabinopyranosyl-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(\CCC=C(C)C)/C)COC2OCC(O)C(O)C2O
Compound: 2-{[hydroxy(1H-indol-3-yl)methylidene]amino}acetic acid
SMILES: O=C(NCC(O)=O)C=1C=2C(NC1)=CC=CC2
Compound: (E)-3-Nonen-1-ol
SMILES: OCC\C=C\CCCCC
Compound: Nigellicine
SMILES: O=C1C=2C(N3N(CCCC3)C2C(O)=O)=CC(=C1)C
Compound: (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid
SMILES: OC(CC(=O)CCCCCCCC(O)=O)CCCC(=O)C(=O)CC
Compound: Medicagenic acid 3-O-beta-D-glucoside
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C(O)=O)C6OC(C(O)C(O)C6O)CO
Compound: S-methyl-5-thio-D-ribose
SMILES: CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
Compound: 2-Stearyl citrate
SMILES: O(CCCCCCCCCCCCCCCCCC)C(=O)C(O)(CC(O)=O)CC(O)=O
Compound: 8-Hydroxy-4,8-dimethyl-4E,9-decadienoic acid
SMILES: OC(CC/C=C(/CCC(O)=O)\C)(C)C=C
Compound: PHOHA-PC
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: 6Z,10Z,14Z-Hexadecatrienoic acid
SMILES: OC(=O)CCCC/C=C\CC/C=C\CC/C=C\C
Compound: [2-hydroxy-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(CC=C)C=CC1O)(O)(=O)=O
Compound: 2,4-Nonadien-1-ol
SMILES: OC\C=C\C=C\CCCC
Compound: 6-(1-carboxy-1-methylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC(C)(C)C(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: [Nitrilotris(methylene)]trisphosphonic acid
SMILES: P(O)(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O
Compound: 6-[(6-{[(2-carboxyacetyl)oxy]methyl}-2,4,5-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1O)COC(=O)CC(O)=O)C2OC(C(O)C(O)C2O)C(O)=O
Compound: 4'-Hydroxy-2-biphenylcarboxylic acid
SMILES: OC1=CC=C(C=2C(=CC=CC2)C(O)=O)C=C1